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{
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{
"id": "jvasp-50663",
"created_at": "2022-09-04T14:37:07.720893Z",
"updated_at": "2022-09-04T14:37:07.720911Z",
"structure_string": "Li3 Ti1 P2 O8\n1.0\n4.954826 -0.003537 -0.007425\n1.930836 4.563309 -0.000766\n0.042996 0.019957 6.124318\nLi Ti P O\n3 1 2 8\ndirect\n0.671466 0.166277 0.274147 Li\n0.002087 0.497112 0.501604 Li\n0.332783 0.827881 0.729089 Li\n0.002184 0.497016 0.001617 Ti\n0.651627 0.146481 0.762476 P\n0.352743 0.847558 0.240765 P\n0.247005 0.741857 0.443001 O\n0.247748 0.742562 0.030718 O\n0.307251 0.256592 0.768046 O\n0.761736 0.802112 0.768048 O\n0.242648 0.191925 0.235179 O\n0.697127 0.737428 0.235206 O\n0.756640 0.251455 0.972520 O\n0.757363 0.252192 0.560239 O\n",
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"elements": [
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],
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"volume": 138.51636421941595,
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"formula_full": "Li3 Ti1 P2 O8",
"formula_reduced": "Li3Ti(PO4)2",
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{
"id": "jvasp-105696",
"created_at": "2022-09-04T14:35:46.737611Z",
"updated_at": "2022-09-04T14:35:46.737633Z",
"structure_string": "Fe4 O4\n1.0\n3.037194 0.019133 -0.014847\n1.491182 4.960454 0.900821\n0.025560 -0.033799 5.257550\nFe O\n4 4\ndirect\n0.493150 0.000038 0.499974 Fe\n0.751015 0.499985 0.249996 Fe\n0.006844 0.999994 0.000025 Fe\n0.248977 0.499979 0.750001 Fe\n0.870963 0.249982 0.625056 O\n0.379061 0.250018 0.125031 O\n0.122000 0.749981 0.374974 O\n0.627987 0.750018 0.874944 O\n",
"nsites": 8,
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"elements": [
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"density": 6.02869518762918,
"density_atomic": 0.1010674486294937,
"volume": 79.1550603926636,
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"formula_full": "Fe4 O4",
"formula_reduced": "FeO",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-48959",
"created_at": "2022-09-04T14:36:02.592703Z",
"updated_at": "2022-09-04T14:36:02.592733Z",
"structure_string": "Li6 Fe2 B4 O12\n1.0\n5.012503 -0.018426 -0.006314\n0.051564 6.177110 -0.090936\n0.075489 2.037620 7.639572\nLi Fe B O\n6 2 4 12\ndirect\n0.172842 0.763642 0.890989 Li\n0.827663 0.531686 0.763569 Li\n0.325763 0.603191 0.574626 Li\n0.176035 0.469460 0.240771 Li\n0.677933 0.397978 0.429720 Li\n0.830843 0.237514 0.113349 Li\n0.348445 0.951423 0.232436 Fe\n0.655240 0.049726 0.771897 Fe\n0.336968 0.333140 0.927340 B\n0.169077 0.177941 0.586264 B\n0.834618 0.823213 0.418072 B\n0.666728 0.668017 0.076998 B\n0.215986 0.220892 0.085315 O\n0.787712 0.780270 0.919025 O\n0.114246 0.822473 0.412229 O\n0.699021 0.669467 0.537969 O\n0.396785 0.723983 0.102419 O\n0.205898 0.493504 0.811806 O\n0.606906 0.277169 0.901915 O\n0.797798 0.507651 0.192533 O\n0.304677 0.331691 0.466373 O\n0.889450 0.178686 0.592111 O\n0.296711 0.016400 0.717269 O\n0.706982 0.984741 0.287060 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 2.717020366621627,
"density_atomic": 0.10106077894018332,
"volume": 237.48085312310243,
"volume_molar": 5.958929688800869,
"formula_full": "Li6 Fe2 B4 O12",
"formula_reduced": "Li3Fe(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.7527826388888887,
"spacegroup": 2
},
{
"id": "jvasp-120177",
"created_at": "2022-09-04T14:38:52.987866Z",
"updated_at": "2022-09-04T14:38:52.987894Z",
"structure_string": "Si1 O1 F1\n1.0\n3.569500 0.000000 -0.000000\n-1.784750 3.091278 0.000000\n0.000000 0.000000 2.690384\nSi O F\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Si\n0.333333 0.666666 0.000000 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 3,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-Si",
"density": 3.5286111534910214,
"density_atomic": 0.10105586732008211,
"volume": 29.686549426149266,
"volume_molar": 5.9592193107656035,
"formula_full": "Si1 O1 F1",
"formula_reduced": "SiOF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.3110107941666669,
"spacegroup": 187
},
{
"id": "jvasp-103231",
"created_at": "2022-09-04T14:36:36.676281Z",
"updated_at": "2022-09-04T14:36:36.676302Z",
"structure_string": "Be2 Ni1 Ru1\n1.0\n3.312861 0.000000 1.912681\n1.104287 3.123395 1.912681\n0.000000 -0.000000 3.825363\nBe Ni Ru\n2 1 1\ndirect\n0.750000 0.750001 0.749998 Be\n0.250000 0.250000 0.249999 Be\n0.500000 0.500001 0.499999 Ni\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Ni",
"Ru"
],
"chemical_system": "Be-Ni-Ru",
"density": 7.458443213259796,
"density_atomic": 0.10105486201230167,
"volume": 39.582459669412735,
"volume_molar": 5.959278593905664,
"formula_full": "Be2 Ni1 Ru1",
"formula_reduced": "Be2NiRu",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-22042",
"created_at": "2022-09-04T14:37:34.917967Z",
"updated_at": "2022-09-04T14:37:34.917991Z",
"structure_string": "K1 Li6 Ir1 O6\n1.0\n5.190485 0.017253 -1.045276\n-1.280055 5.030198 -1.045276\n0.013366 0.017253 5.294672\nK Li Ir O\n1 6 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.339573 -0.000001 0.660427 Li\n0.000001 0.660427 0.339572 Li\n0.339573 0.660427 -0.000001 Li\n0.000001 0.339573 0.660427 Li\n0.660427 -0.000001 0.339572 Li\n0.660427 0.339573 -0.000001 Li\n0.000000 0.000000 0.000000 Ir\n0.724536 0.081440 0.724536 O\n0.724537 0.724537 0.081439 O\n0.275464 0.918560 0.275462 O\n0.275464 0.275463 0.918559 O\n0.918559 0.275463 0.275462 O\n0.081442 0.724537 0.724536 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Li",
"Ir",
"O"
],
"chemical_system": "Ir-K-Li-O",
"density": 4.422223236041758,
"density_atomic": 0.1010515599276153,
"volume": 138.54313590040968,
"volume_molar": 5.959473326600546,
"formula_full": "K1 Li6 Ir1 O6",
"formula_reduced": "KLi6IrO6",
"formula_anonymous": "ABC6D6",
"energy_above_hull": 1.8434692928571428,
"spacegroup": 166
},
{
"id": "jvasp-64685",
"created_at": "2022-09-04T14:36:00.954223Z",
"updated_at": "2022-09-04T14:36:00.954251Z",
"structure_string": "Be2 Ni1 Ru1\n1.0\n-1.912711 1.912711 2.704946\n1.912711 -1.912711 2.704946\n1.912711 1.912711 -2.704946\nBe Ni Ru\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.500001 0.500001 0.000000 Be\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 4,
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"elements": [
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"Ni",
"Ru"
],
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"density": 7.458193788033664,
"density_atomic": 0.10105148253603718,
"volume": 39.58378343012941,
"volume_molar": 5.9594778907398736,
"formula_full": "Be2 Ni1 Ru1",
"formula_reduced": "Be2NiRu",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.215998775,
"spacegroup": 225
},
{
"id": "jvasp-119538",
"created_at": "2022-09-04T14:38:48.623059Z",
"updated_at": "2022-09-04T14:38:48.623076Z",
"structure_string": "Li2 Mg1 Mn3 O8\n1.0\n5.014795 0.004081 3.052660\n1.717556 4.711488 3.052669\n0.005875 0.004104 5.870840\nLi Mg Mn O\n2 1 3 8\ndirect\n0.116894 0.116895 0.116895 Li\n0.883106 0.883105 0.883105 Li\n0.500001 0.500000 0.499999 Mg\n0.500001 0.499999 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.499999 0.500001 Mn\n0.262609 0.262609 0.262610 O\n0.710338 0.252745 0.252743 O\n0.252745 0.710338 0.252744 O\n0.252745 0.252744 0.710338 O\n0.747257 0.747256 0.289662 O\n0.747255 0.289663 0.747256 O\n0.289663 0.747255 0.747256 O\n0.737391 0.737390 0.737391 O\n",
"nsites": 14,
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"elements": [
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"Mg",
"Mn",
"O"
],
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"density": 3.9671952838084197,
"density_atomic": 0.10105070136701708,
"volume": 138.544313009287,
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"formula_full": "Li2 Mg1 Mn3 O8",
"formula_reduced": "Li2MgMn3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.715241341009852,
"spacegroup": 166
},
{
"id": "jvasp-119753",
"created_at": "2022-09-04T14:38:27.656097Z",
"updated_at": "2022-09-04T14:38:27.656108Z",
"structure_string": "Mn6 O10 F2\n1.0\n5.083890 -0.018551 1.728808\n1.257019 4.926073 1.728808\n0.006822 0.005280 7.110268\nMn O F\n6 10 2\ndirect\n0.326139 0.326139 0.155344 Mn\n0.673402 0.673402 0.332531 Mn\n0.345105 0.345105 0.681273 Mn\n0.669280 0.669280 0.837476 Mn\n0.995888 0.995888 0.491738 Mn\n0.994016 0.994016 0.009649 Mn\n0.302519 0.692643 -0.000599 O\n0.692643 0.302519 -0.000599 O\n0.361278 0.971019 0.332674 O\n0.032045 0.638007 0.666045 O\n0.570160 0.570160 0.627599 O\n0.767524 0.767523 0.038905 O\n0.897186 0.897185 0.296622 O\n0.638007 0.032045 0.666045 O\n0.971019 0.361278 0.332674 O\n0.227503 0.227503 0.965862 O\n0.103877 0.103877 0.700501 F\n0.432409 0.432409 0.366267 F\n",
"nsites": 18,
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"elements": [
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"density": 4.918239861921392,
"density_atomic": 0.10104448708349295,
"volume": 178.13935742111906,
"volume_molar": 5.959890473810719,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
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"spacegroup": 8
},
{
"id": "jvasp-26864",
"created_at": "2022-09-04T14:38:34.845142Z",
"updated_at": "2022-09-04T14:38:34.845169Z",
"structure_string": "Pu1 B6\n1.0\n4.107062 0.000000 -0.000000\n0.000000 4.107062 -0.000000\n0.000000 0.000000 4.107062\nPu B\n1 6\ndirect\n0.000000 0.000000 0.000000 Pu\n0.198610 0.500000 0.500000 B\n0.500000 0.500000 0.801390 B\n0.500000 0.500000 0.198610 B\n0.500000 0.198610 0.500000 B\n0.500000 0.801390 0.500000 B\n0.801390 0.500000 0.500000 B\n",
"nsites": 7,
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"elements": [
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"density": 7.403301292515318,
"density_atomic": 0.10104254188333145,
"volume": 69.27775043587616,
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"formula_full": "Pu1 B6",
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"spacegroup": 221
},
{
"id": "jvasp-29802",
"created_at": "2022-09-04T14:37:29.104518Z",
"updated_at": "2022-09-04T14:37:29.104533Z",
"structure_string": "Te2 H4 O8\n1.0\n5.237916 0.000000 -2.500352\n0.000000 4.922497 0.000000\n0.212132 0.000000 5.272531\nTe H O\n2 4 8\ndirect\n0.998506 0.500566 0.523362 Te\n0.998506 0.999435 0.023362 Te\n0.388988 0.297735 0.515953 H\n0.604894 0.761900 0.742103 H\n0.604894 0.738101 0.242104 H\n0.388988 0.202265 0.015954 H\n0.338696 0.357892 0.667404 O\n0.661820 0.857014 0.923032 O\n0.661820 0.642986 0.423032 O\n0.338696 0.142108 0.167404 O\n0.880468 0.188339 0.670839 O\n0.114704 0.683367 0.879567 O\n0.114704 0.816634 0.379567 O\n0.880468 0.311662 0.170839 O\n",
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],
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"density_atomic": 0.10104226416083845,
"volume": 138.5558817022834,
"volume_molar": 5.960021590978993,
"formula_full": "Te2 H4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 7
},
{
"id": "jvasp-11575",
"created_at": "2022-09-04T14:37:17.591019Z",
"updated_at": "2022-09-04T14:37:17.591044Z",
"structure_string": "Mn2 Al2 O6\n1.0\n1.572332 -2.723359 0.000000\n1.572332 2.723359 0.000000\n0.000000 -0.000000 11.556509\nMn Al O\n2 2 6\ndirect\n0.666667 0.333332 0.750000 Mn\n0.333332 0.666667 0.250000 Mn\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.333332 0.666667 0.422148 O\n0.666667 0.333332 0.922148 O\n0.666667 0.333332 0.577852 O\n0.333332 0.666667 0.077852 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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],
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"density": 4.359552282415267,
"density_atomic": 0.10104019933556184,
"volume": 98.9705094186253,
"volume_molar": 5.960143388078674,
"formula_full": "Mn2 Al2 O6",
"formula_reduced": "MnAlO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.331364108275862,
"spacegroup": 194
}
]
}