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{
"id": "jvasp-46852",
"created_at": "2022-09-04T14:38:08.931045Z",
"updated_at": "2022-09-04T14:38:08.931067Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.794864 0.000001 0.000000\n-2.397432 1.384157 7.845599\n2.397432 -4.152474 -0.000000\nLi Co P O\n2 2 2 8\ndirect\n0.005416 0.016247 0.005416 Li\n0.570089 0.710268 0.570088 Li\n0.125321 0.375963 0.125321 Co\n0.450182 0.350548 0.450182 Co\n0.864877 0.594631 0.864876 P\n0.710626 0.131882 0.710626 P\n0.157984 0.525041 0.542619 O\n0.032885 0.201472 0.751070 O\n0.417518 0.201472 0.032884 O\n0.647137 0.941410 0.647136 O\n0.824437 0.525041 0.157984 O\n0.542620 0.525041 0.824436 O\n0.751070 0.201472 0.417518 O\n0.928366 0.785101 0.928365 O\n",
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],
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"formula_full": "Li2 Co2 P2 O8",
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{
"id": "jvasp-52262",
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"updated_at": "2022-09-04T14:38:14.742146Z",
"structure_string": "Li2 Ag4 F8\n1.0\n5.491113 -0.030380 -0.000000\n-1.317934 5.330693 0.000000\n-0.000000 -0.000000 6.750825\nLi Ag F\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.001910 0.501910 0.250000 Ag\n0.498090 0.998089 0.750001 Ag\n0.501910 0.001910 0.250000 Ag\n0.998090 0.498090 0.750001 Ag\n0.213999 0.786001 0.000000 F\n0.286002 0.713998 0.500000 F\n0.241205 0.241205 0.768159 F\n0.258795 0.258795 0.268158 F\n0.741205 0.741204 0.731842 F\n0.758795 0.758795 0.231842 F\n0.713999 0.286001 0.500000 F\n0.786001 0.213999 0.000000 F\n",
"nsites": 14,
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],
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"density_atomic": 0.07094496645734125,
"volume": 197.33605777963277,
"volume_molar": 8.488467978374583,
"formula_full": "Li2 Ag4 F8",
"formula_reduced": "LiAg2F4",
"formula_anonymous": "AB2C4",
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"spacegroup": 64
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{
"id": "jvasp-53415",
"created_at": "2022-09-04T14:38:14.942927Z",
"updated_at": "2022-09-04T14:38:14.942947Z",
"structure_string": "Co2 Ni4 S8\n1.0\n6.076292 -0.083174 -0.000368\n-2.199251 5.666028 -0.003903\n-1.937924 -2.787024 5.899755\nCo Ni S\n2 4 8\ndirect\n0.769892 0.271398 0.498801 Co\n0.519821 0.521351 0.998777 Co\n0.479290 0.528652 0.515292 Ni\n0.010663 0.964250 0.482270 Ni\n0.212753 0.762197 0.982294 Ni\n0.777227 0.230742 0.015292 Ni\n0.516553 0.792839 0.844530 S\n0.041383 0.267996 0.344525 S\n0.038929 0.289917 0.822651 S\n0.538388 0.790391 0.322673 S\n0.465037 0.216017 0.674908 S\n0.945584 0.672239 0.153038 S\n0.920815 0.697108 0.653036 S\n0.464558 0.216504 0.174884 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ni",
"S"
],
"chemical_system": "Co-Ni-S",
"density": 5.0084081903079225,
"density_atomic": 0.0693182012206547,
"volume": 201.9671565832327,
"volume_molar": 8.68767604172277,
"formula_full": "Co2 Ni4 S8",
"formula_reduced": "Co(NiS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 43
},
{
"id": "jvasp-38615",
"created_at": "2022-09-04T14:38:01.872963Z",
"updated_at": "2022-09-04T14:38:01.872988Z",
"structure_string": "Hf2 V4 H8\n1.0\n2.699297 2.699297 3.949311\n-5.398595 0.000000 0.000000\n-0.000000 -5.398595 0.000000\nHf V H\n2 4 8\ndirect\n0.750000 0.874998 0.124998 Hf\n0.250001 0.125000 0.874999 Hf\n-0.000000 0.499999 0.000001 V\n-0.000000 0.499999 0.499999 V\n0.499999 0.499999 0.499999 V\n0.499999 0.999998 0.499999 V\n0.372480 0.505674 0.116965 H\n0.127522 0.883035 0.133196 H\n0.627521 0.133195 0.244485 H\n0.127522 0.244484 0.494325 H\n0.872479 0.755515 0.505673 H\n0.372480 0.866804 0.755516 H\n0.872479 0.116963 0.866802 H\n0.627521 0.494325 0.883035 H\n",
"nsites": 14,
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"elements": [
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"V",
"H"
],
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"density": 8.20603042385414,
"density_atomic": 0.12163125967813934,
"volume": 115.10198971092466,
"volume_molar": 4.951145598537573,
"formula_full": "Hf2 V4 H8",
"formula_reduced": "Hf(VH2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 88
},
{
"id": "jvasp-9673",
"created_at": "2022-09-04T14:38:08.967393Z",
"updated_at": "2022-09-04T14:38:08.967428Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n5.900729 -0.000000 -3.097959\n-1.626468 5.672145 -3.097959\n-0.272800 -0.362020 6.648978\nZn Sb O\n2 4 8\ndirect\n0.375000 0.625001 0.750000 Zn\n0.625000 0.375000 0.250000 Zn\n0.000000 0.000000 0.500000 Sb\n-0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.750353 0.751083 0.500707 O\n0.750377 0.249648 0.999294 O\n0.248917 0.249648 0.999294 O\n0.249647 0.248918 0.499294 O\n0.249647 0.750378 0.499294 O\n0.249623 0.750353 0.000706 O\n0.750353 0.249623 0.500706 O\n0.751083 0.750353 0.000706 O\n",
"nsites": 14,
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"elements": [
"Zn",
"Sb",
"O"
],
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"density": 5.917309366893489,
"density_atomic": 0.06688825350122413,
"volume": 209.30431379470514,
"volume_molar": 9.003285995335174,
"formula_full": "Zn2 Sb4 O8",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-5371",
"created_at": "2022-09-04T14:38:14.710380Z",
"updated_at": "2022-09-04T14:38:14.710405Z",
"structure_string": "S6 N4 Cl4\n1.0\n0.000000 5.434283 0.170331\n8.647902 0.000000 0.000000\n0.000000 -1.482107 -6.345107\nS N Cl\n6 4 4\ndirect\n0.675394 0.172166 0.875317 S\n0.117530 0.776843 0.712411 S\n0.152591 0.522998 0.736028 S\n0.324605 0.672166 0.124684 S\n0.847409 0.022998 0.263972 S\n0.882469 0.276844 0.287590 S\n0.247419 0.514122 0.983103 N\n0.254563 0.804189 0.958352 N\n0.745436 0.304190 0.041649 N\n0.752580 0.014122 0.016898 N\n0.499158 0.989468 0.405467 Cl\n0.500841 0.489469 0.594534 Cl\n0.892580 0.647412 0.284300 Cl\n0.107419 0.147412 0.715701 Cl\n",
"nsites": 14,
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"elements": [
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S",
"density": 2.1891109838275007,
"density_atomic": 0.04729632534502308,
"volume": 296.00608288003497,
"volume_molar": 12.732787835141405,
"formula_full": "S6 N4 Cl4",
"formula_reduced": "S3(NCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.665066376428572,
"spacegroup": 4
},
{
"id": "jvasp-46265",
"created_at": "2022-09-04T14:38:04.469134Z",
"updated_at": "2022-09-04T14:38:04.469144Z",
"structure_string": "Li4 Mn4 O6\n1.0\n0.000000 5.043523 0.074767\n4.788805 0.000000 0.000000\n0.000000 -2.345959 -5.113239\nLi Mn O\n4 4 6\ndirect\n0.233021 0.679659 0.092756 Li\n0.733021 0.820340 0.092755 Li\n0.266978 0.179659 0.907244 Li\n0.766978 0.320340 0.907244 Li\n0.762208 0.369987 0.388548 Mn\n0.737791 0.869986 0.611451 Mn\n0.262208 0.130013 0.388548 Mn\n0.237791 0.630012 0.611452 Mn\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.563312 0.031763 0.280458 O\n0.936687 0.531763 0.719541 O\n0.063312 0.468236 0.280458 O\n0.436687 0.968236 0.719542 O\n",
"nsites": 14,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.650486704281594,
"density_atomic": 0.11413916708237784,
"volume": 122.65728196435636,
"volume_molar": 5.276138694488309,
"formula_full": "Li4 Mn4 O6",
"formula_reduced": "Li2Mn2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-48075",
"created_at": "2022-09-04T14:38:08.724597Z",
"updated_at": "2022-09-04T14:38:08.724632Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.138489 -0.060145\n6.474051 0.000000 0.000000\n0.000000 -0.001425 -5.140634\nLi Co Si O\n2 2 2 8\ndirect\n0.810952 0.251427 0.810764 Li\n0.189047 0.751427 0.189234 Li\n0.818993 0.751335 0.818850 Co\n0.181007 0.251335 0.181148 Co\n0.321074 0.001394 0.679096 Si\n0.678926 0.501394 0.320903 Si\n0.195721 0.208166 0.819214 O\n0.181071 0.794635 0.804620 O\n0.636065 0.990799 0.735291 O\n0.735657 0.511978 0.635689 O\n0.264342 0.011979 0.364309 O\n0.363935 0.490799 0.264708 O\n0.818928 0.294635 0.195379 O\n0.804278 0.708166 0.180785 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Li-O-Si",
"density": 3.0675322700408545,
"density_atomic": 0.08186502425031139,
"volume": 171.013202869072,
"volume_molar": 7.356182710685625,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4417176428571428,
"spacegroup": 20
},
{
"id": "jvasp-44754",
"created_at": "2022-09-04T14:38:07.730717Z",
"updated_at": "2022-09-04T14:38:07.730747Z",
"structure_string": "Li2 Mn2 Cu2 O8\n1.0\n5.717924 0.000306 0.000259\n-0.000620 5.837567 -0.001994\n-2.858778 -2.917500 4.173627\nLi Mn Cu O\n2 2 2 8\ndirect\n0.619882 0.869897 0.739766 Li\n0.380118 0.130106 0.260236 Li\n0.000000 0.500001 0.000001 Mn\n0.500000 0.500001 0.000001 Mn\n0.000000 0.500001 0.500001 Cu\n0.000000 0.000000 0.500000 Cu\n0.208256 0.726276 0.452557 O\n0.753257 0.284789 0.006530 O\n0.753299 0.721785 0.006582 O\n0.744297 0.726262 0.452556 O\n0.255703 0.273740 0.547446 O\n0.246744 0.715213 -0.006529 O\n0.246701 0.278218 0.993420 O\n0.791744 0.273726 0.547445 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.51665921761055,
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"volume": 139.2815738211068,
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"formula_full": "Li2 Mn2 Cu2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-47336",
"created_at": "2022-09-04T14:38:08.113830Z",
"updated_at": "2022-09-04T14:38:08.113855Z",
"structure_string": "Li5 V1 F8\n1.0\n5.882463 -0.131045 -0.082328\n3.054720 -5.028840 -0.082328\n2.970622 1.550108 -4.837344\nLi V F\n5 1 8\ndirect\n0.000000 -0.000000 0.500000 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 -0.000000 0.000000 Li\n0.500000 -0.000001 0.500000 Li\n0.500000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.234331 0.234331 F\n0.007493 0.232448 0.760059 F\n0.992507 0.767550 0.239941 F\n0.000000 0.765668 0.765668 F\n0.527611 0.232448 0.239941 F\n0.500000 0.229431 0.729432 F\n0.500000 0.770567 0.270568 F\n0.472389 0.767550 0.760059 F\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09976856321602885,
"volume": 140.32476311887746,
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"formula_full": "Li5 V1 F8",
"formula_reduced": "Li5VF8",
"formula_anonymous": "AB5C8",
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"spacegroup": 71
},
{
"id": "jvasp-45241",
"created_at": "2022-09-04T14:38:04.402067Z",
"updated_at": "2022-09-04T14:38:04.402086Z",
"structure_string": "Li2 Ni2 Sn2 O8\n1.0\n5.885014 -0.003529 -0.002864\n2.939478 5.281449 -0.100999\n2.939165 1.665391 5.012573\nLi Ni Sn O\n2 2 2 8\ndirect\n0.119992 0.126570 0.126548 Li\n0.880007 0.873431 0.873450 Li\n0.000004 0.500000 0.500001 Ni\n0.499998 0.500000 0.499999 Ni\n0.499997 0.000001 0.500002 Sn\n0.499997 0.500004 0.000000 Sn\n0.267311 0.249612 0.249564 O\n0.245098 0.281965 0.705485 O\n0.245185 0.705391 0.282084 O\n0.719443 0.270051 0.270082 O\n0.280557 0.729948 0.729920 O\n0.754901 0.718036 0.294511 O\n0.754816 0.294605 0.717916 O\n0.732690 0.750389 0.750437 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.257583543554792,
"density_atomic": 0.0892452171496636,
"volume": 156.87115172258586,
"volume_molar": 6.747858263262347,
"formula_full": "Li2 Ni2 Sn2 O8",
"formula_reduced": "LiNiSnO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-29841",
"created_at": "2022-09-04T14:38:04.456736Z",
"updated_at": "2022-09-04T14:38:04.456752Z",
"structure_string": "Al2 H6 O6\n1.0\n5.067890 -0.034187 -1.057695\n-2.661492 4.303333 0.680767\n-0.948624 0.126294 5.072438\nAl H O\n2 6 6\ndirect\n0.284753 0.625995 0.002365 Al\n0.607413 0.306731 0.000360 Al\n0.516045 -0.004705 0.608929 H\n0.157339 0.345581 0.588082 H\n0.909922 0.831662 0.772611 H\n0.184460 0.893410 0.240433 H\n0.730732 0.579079 0.425666 H\n0.955641 0.097427 0.221883 H\n0.503808 -0.012985 0.796586 O\n0.230955 0.335089 0.797392 O\n0.876674 0.620517 0.785048 O\n0.392084 0.942773 0.230827 O\n0.672879 0.604991 0.216713 O\n0.013811 0.314639 0.226787 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 105.78645562829634,
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"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 1
}
]
}