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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=1289",
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"results": [
{
"id": "jvasp-117840",
"created_at": "2022-09-04T14:38:52.973321Z",
"updated_at": "2022-09-04T14:38:52.973351Z",
"structure_string": "P1 Br2\n1.0\n8.262770 0.000000 -5.268526\n0.000000 2.795434 0.000000\n-5.146147 0.000000 6.781929\nP Br\n1 2\ndirect\n0.075733 0.000000 0.404819 P\n-0.074320 0.000000 -0.048344 Br\n0.225681 0.000000 -0.142110 Br\n",
"nsites": 3,
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"elements": [
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"density": 3.91800233386243,
"density_atomic": 0.037102228189949175,
"volume": 80.85767745918523,
"volume_molar": 16.231210506196422,
"formula_full": "P1 Br2",
"formula_reduced": "PBr2",
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"spacegroup": 65
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{
"id": "jvasp-119593",
"created_at": "2022-09-04T14:38:51.782554Z",
"updated_at": "2022-09-04T14:38:51.782582Z",
"structure_string": "Li5 Mn1 F8\n1.0\n5.190090 -0.022207 0.000000\n-2.163225 4.717837 0.000000\n-0.000000 -0.000000 5.739152\nLi Mn F\n5 1 8\ndirect\n0.500000 -0.000000 0.236804 Li\n0.500000 -0.000000 0.763196 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.763196 Li\n-0.000000 0.500000 0.236804 Li\n0.500000 0.500000 0.500000 Mn\n0.726580 0.273419 -0.000000 F\n0.740290 0.259709 0.500000 F\n0.269653 0.269654 0.736139 F\n0.730346 0.730347 0.736139 F\n0.269653 0.269654 0.263860 F\n0.730346 0.730347 0.263860 F\n0.259709 0.740291 0.500000 F\n0.273419 0.726581 -0.000000 F\n",
"nsites": 14,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.860801750414431,
"density_atomic": 0.09981949325667512,
"volume": 140.2531664231204,
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"formula_full": "Li5 Mn1 F8",
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"formula_anonymous": "AB5C8",
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{
"id": "jvasp-118925",
"created_at": "2022-09-04T14:38:51.924515Z",
"updated_at": "2022-09-04T14:38:51.924554Z",
"structure_string": "Mg2 N1\n1.0\n3.051621 0.000000 -0.422071\n0.000000 3.710630 0.000000\n-0.730341 0.000000 5.716280\nMg N\n2 1\ndirect\n-0.147004 0.000000 -0.098607 Mg\n0.080336 0.000000 0.365271 Mg\n0.466667 0.000000 0.133336 N\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Mg-N",
"density": 1.635274541581206,
"density_atomic": 0.047181599193424614,
"volume": 63.584110146442214,
"volume_molar": 12.763748713373976,
"formula_full": "Mg2 N1",
"formula_reduced": "Mg2N",
"formula_anonymous": "AB2",
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"spacegroup": 65
},
{
"id": "jvasp-111331",
"created_at": "2022-09-04T14:38:52.075403Z",
"updated_at": "2022-09-04T14:38:52.075434Z",
"structure_string": "Tl3 In1\n1.0\n3.388639 -0.058874 0.000000\n-1.080234 3.212388 0.000000\n-0.000000 -0.000000 11.095985\nTl In\n3 1\ndirect\n0.500001 0.500001 0.755510 Tl\n0.000000 0.000000 0.500000 Tl\n0.500001 0.500001 0.244490 Tl\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"In"
],
"chemical_system": "In-Tl",
"density": 10.066694995424712,
"density_atomic": 0.03331083926716285,
"volume": 120.08103332128047,
"volume_molar": 18.078622131675033,
"formula_full": "Tl3 In1",
"formula_reduced": "Tl3In",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 65
},
{
"id": "jvasp-122705",
"created_at": "2022-09-04T14:38:52.178874Z",
"updated_at": "2022-09-04T14:38:52.178902Z",
"structure_string": "Ga3 S1\n1.0\n4.889106 0.314750 -0.038924\n-2.091112 4.430539 0.038924\n0.029751 -0.017542 3.586992\nGa S\n3 1\ndirect\n0.355739 0.644262 0.249911 Ga\n0.894259 0.105742 0.249984 Ga\n0.624994 0.375007 0.750021 Ga\n0.125010 0.874991 0.750083 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"S"
],
"chemical_system": "Ga-S",
"density": 5.0030121473025195,
"density_atomic": 0.0499578722492808,
"volume": 80.06746124095757,
"volume_molar": 12.054438047222268,
"formula_full": "Ga3 S1",
"formula_reduced": "Ga3S",
"formula_anonymous": "AB3",
"energy_above_hull": 0.09019924375,
"spacegroup": 65
},
{
"id": "jvasp-120013",
"created_at": "2022-09-04T14:38:52.367268Z",
"updated_at": "2022-09-04T14:38:52.367279Z",
"structure_string": "C2 Br1\n1.0\n3.933037 0.562289 -0.153114\n-2.774926 -2.849503 0.020217\n-0.252842 0.211842 -6.043431\nC Br\n2 1\ndirect\n0.158346 0.676358 0.414801 C\n0.661056 0.173770 0.414739 C\n0.914306 0.929418 0.914689 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"C",
"Br"
],
"chemical_system": "Br-C",
"density": 2.9509143780862863,
"density_atomic": 0.05129878286256688,
"volume": 58.480919674784786,
"volume_molar": 11.73934433519358,
"formula_full": "C2 Br1",
"formula_reduced": "C2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 3.760208035,
"spacegroup": 65
},
{
"id": "jvasp-116647",
"created_at": "2022-09-04T14:38:52.438108Z",
"updated_at": "2022-09-04T14:38:52.438127Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n6.208415 -0.009773 2.135893\n-3.117452 5.308051 2.283173\n-0.122867 -0.009777 6.564403\nSr Ca Mn O\n2 2 4 12\ndirect\n0.500003 0.000003 -0.000003 Sr\n0.000002 0.000003 0.499997 Sr\n0.499989 0.499983 0.499988 Ca\n-0.000008 0.499984 -0.000011 Ca\n0.500017 -0.000014 0.499976 Mn\n0.000018 0.499997 0.499966 Mn\n0.000018 -0.000014 -0.000024 Mn\n0.500019 0.499998 -0.000035 Mn\n0.750005 0.296491 0.453513 O\n0.249990 0.296484 0.953533 O\n0.038849 0.788858 0.250010 O\n0.538840 0.788860 0.750018 O\n-0.038864 0.211150 0.750014 O\n0.250005 0.500006 0.250026 O\n0.749983 -0.000008 0.250019 O\n0.250000 0.000022 0.750005 O\n0.750004 0.703523 0.046481 O\n0.749988 0.500003 0.750011 O\n0.461142 0.211149 0.250009 O\n0.249989 0.703518 0.546501 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 5.088095264620371,
"density_atomic": 0.0918583232420298,
"volume": 217.72659563253376,
"volume_molar": 6.555901030473598,
"formula_full": "Sr2 Ca2 Mn4 O12",
"formula_reduced": "SrCaMn2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.379195221275862,
"spacegroup": 65
},
{
"id": "jvasp-117509",
"created_at": "2022-09-04T14:38:53.236165Z",
"updated_at": "2022-09-04T14:38:53.236186Z",
"structure_string": "B1 P1 O4\n1.0\n2.822549 -3.447675 0.000000\n2.822549 3.447675 0.000000\n0.000000 0.000000 2.422838\nB P O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500001 P\n0.179730 0.179730 0.500001 O\n0.336383 0.663618 0.000000 O\n0.820271 0.820271 0.500001 O\n0.663618 0.336383 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"B",
"P",
"O"
],
"chemical_system": "B-O-P",
"density": 3.7251192108049778,
"density_atomic": 0.12724158443162834,
"volume": 47.15439552879841,
"volume_molar": 4.7328401221189775,
"formula_full": "B1 P1 O4",
"formula_reduced": "BPO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.867527013888889,
"spacegroup": 65
},
{
"id": "jvasp-121230",
"created_at": "2022-09-04T14:38:53.426563Z",
"updated_at": "2022-09-04T14:38:53.426590Z",
"structure_string": "Mg2 Zn1\n1.0\n4.964974 0.000000 1.135879\n0.000000 3.099070 0.000000\n1.678890 0.000000 4.761544\nMg Zn\n2 1\ndirect\n0.132040 0.000000 -0.203128 Mg\n-0.198742 0.000000 0.469787 Mg\n0.466701 0.000000 0.133341 Zn\n",
"nsites": 3,
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"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 2.810973490387379,
"density_atomic": 0.044540150424730834,
"volume": 67.35495887176563,
"volume_molar": 13.520701440326114,
"formula_full": "Mg2 Zn1",
"formula_reduced": "Mg2Zn",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 65
},
{
"id": "jvasp-118822",
"created_at": "2022-09-04T14:38:53.490782Z",
"updated_at": "2022-09-04T14:38:53.490809Z",
"structure_string": "Nb1 Zn1 O4\n1.0\n3.292859 -3.479179 0.000000\n3.292859 3.479179 0.000000\n0.000000 0.000000 3.081127\nNb Zn O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Zn\n0.196953 0.196953 0.500000 O\n0.687860 0.312141 0.000000 O\n0.312141 0.687860 0.000000 O\n0.803048 0.803048 0.500000 O\n",
"nsites": 6,
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"elements": [
"Nb",
"Zn",
"O"
],
"chemical_system": "Nb-O-Zn",
"density": 5.229069502718588,
"density_atomic": 0.08498880974042146,
"volume": 70.5975294668275,
"volume_molar": 7.085804329291382,
"formula_full": "Nb1 Zn1 O4",
"formula_reduced": "NbZnO4",
"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-120293",
"created_at": "2022-09-04T14:38:53.591451Z",
"updated_at": "2022-09-04T14:38:53.591477Z",
"structure_string": "Li2 Y1 O3\n1.0\n4.756910 -2.219574 0.007370\n4.756910 2.219574 0.007370\n-0.006799 0.000000 3.478238\nLi Y O\n2 1 3\ndirect\n0.650888 0.650888 0.000312 Li\n0.349112 0.349112 0.999690 Li\n0.000000 0.000000 0.500001 Y\n0.150603 0.150603 0.000189 O\n0.849397 0.849397 0.999813 O\n0.500000 0.500000 0.500001 O\n",
"nsites": 6,
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"elements": [
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"Y",
"O"
],
"chemical_system": "Li-O-Y",
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"density_atomic": 0.08168947038176677,
"volume": 73.44887868607373,
"volume_molar": 7.371991435194997,
"formula_full": "Li2 Y1 O3",
"formula_reduced": "Li2YO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.7102126583333337,
"spacegroup": 65
},
{
"id": "jvasp-118952",
"created_at": "2022-09-04T14:38:53.771343Z",
"updated_at": "2022-09-04T14:38:53.771361Z",
"structure_string": "Au2 S1\n1.0\n7.343665 0.000000 3.489007\n0.000000 2.830958 0.000000\n2.436924 0.000000 4.343430\nAu S\n2 1\ndirect\n-0.084644 0.000000 -0.095739 Au\n0.415192 0.000000 -0.095758 Au\n-0.084877 0.000000 0.404551 S\n",
"nsites": 3,
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"density": 10.681057323890137,
"density_atomic": 0.045297966085704286,
"volume": 66.22813912492151,
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"formula_full": "Au2 S1",
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}
]
}