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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=909",
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"results": [
{
"id": "jvasp-115710",
"created_at": "2022-09-04T14:38:46.734729Z",
"updated_at": "2022-09-04T14:38:46.734766Z",
"structure_string": "Pb1 Br3\n1.0\n4.063870 -0.239169 0.500615\n3.720552 -5.965462 0.598957\n-1.506455 -2.857490 -5.845774\nPb Br\n1 3\ndirect\n0.636391 0.969155 0.392708 Pb\n0.780521 0.152413 0.025518 Br\n0.513157 0.785835 0.759873 Br\n0.214678 0.469147 0.392598 Br\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Br-Pb",
"density": 5.543692536558339,
"density_atomic": 0.0298805105227453,
"volume": 133.86652135528828,
"volume_molar": 20.1540758663273,
"formula_full": "Pb1 Br3",
"formula_reduced": "PbBr3",
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{
"id": "jvasp-118881",
"created_at": "2022-09-04T14:38:47.089785Z",
"updated_at": "2022-09-04T14:38:47.089814Z",
"structure_string": "As1 I2\n1.0\n5.572429 0.704869 -0.482613\n3.417061 -2.396273 -0.169686\n2.215342 0.035619 -7.252349\nAs I\n1 2\ndirect\n0.223796 0.183548 0.914950 As\n0.369203 0.590727 0.625555 I\n0.079115 0.591419 0.204376 I\n",
"nsites": 3,
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"elements": [
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"I"
],
"chemical_system": "As-I",
"density": 4.89758673712704,
"density_atomic": 0.02691623059313013,
"volume": 111.4569140586013,
"volume_molar": 22.373640837870663,
"formula_full": "As1 I2",
"formula_reduced": "AsI2",
"formula_anonymous": "AB2",
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"spacegroup": 44
},
{
"id": "jvasp-113110",
"created_at": "2022-09-04T14:38:47.175311Z",
"updated_at": "2022-09-04T14:38:47.175339Z",
"structure_string": "Cr4 Fe2 Se2 S6\n1.0\n6.086377 -0.041692 -3.480346\n-2.056908 5.737444 -3.465458\n-0.000077 0.041692 7.011191\nCr Fe Se S\n4 2 2 6\ndirect\n0.246495 0.495523 0.750972 Cr\n0.744551 0.495523 0.249027 Cr\n0.748043 0.486284 0.738238 Cr\n0.748044 0.009804 0.261760 Cr\n0.396562 0.896562 0.499999 Fe\n0.117138 0.117138 -0.000000 Fe\n0.997870 0.752714 0.245155 Se\n0.507559 0.752714 0.754843 Se\n0.503585 0.736608 0.233023 S\n0.503585 0.270562 0.766976 S\n0.513017 0.252614 0.260402 S\n0.992212 0.252614 0.739597 S\n0.990668 0.259878 0.269210 S\n0.990667 0.721456 0.730788 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Se",
"S"
],
"chemical_system": "Cr-Fe-S-Se",
"density": 4.53341904439461,
"density_atomic": 0.05704795912618427,
"volume": 245.40755207444718,
"volume_molar": 10.55627730113822,
"formula_full": "Cr4 Fe2 Se2 S6",
"formula_reduced": "Cr2FeSeS3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 3.1965933809523808,
"spacegroup": 44
},
{
"id": "jvasp-118749",
"created_at": "2022-09-04T14:38:47.285890Z",
"updated_at": "2022-09-04T14:38:47.285918Z",
"structure_string": "Mo1 Br2\n1.0\n4.906902 -0.386595 -0.037976\n4.243017 -5.217706 -0.663394\n-1.159050 -0.550283 -3.001883\nMo Br\n1 2\ndirect\n0.083711 0.858568 0.035542 Mo\n0.752181 0.280115 0.370851 Br\n0.752273 0.768870 0.368655 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mo",
"Br"
],
"chemical_system": "Br-Mo",
"density": 6.052821971726439,
"density_atomic": 0.04275804219961136,
"volume": 70.16223956173718,
"volume_molar": 14.0842294225874,
"formula_full": "Mo1 Br2",
"formula_reduced": "MoBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.760468036666667,
"spacegroup": 44
},
{
"id": "jvasp-118826",
"created_at": "2022-09-04T14:38:47.810938Z",
"updated_at": "2022-09-04T14:38:47.810968Z",
"structure_string": "As2 C1\n1.0\n4.679008 0.734917 0.247761\n-3.763008 -5.393157 -0.346142\n-0.645286 -1.028471 -2.740653\nAs C\n2 1\ndirect\n0.560303 0.913060 0.494620 As\n0.453146 0.359605 0.993854 As\n0.904435 0.085155 -0.005699 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "As-C",
"density": 4.46637416352883,
"density_atomic": 0.04985446858350576,
"volume": 60.17514748903659,
"volume_molar": 12.079440281091296,
"formula_full": "As2 C1",
"formula_reduced": "As2C",
"formula_anonymous": "AB2",
"energy_above_hull": 3.405121166666666,
"spacegroup": 44
},
{
"id": "jvasp-114014",
"created_at": "2022-09-04T14:38:47.903967Z",
"updated_at": "2022-09-04T14:38:47.903990Z",
"structure_string": "B2 O1\n1.0\n2.715292 -0.255319 -0.537850\n0.836644 -3.656433 -0.979648\n-0.547805 -0.235023 -2.287107\nB O\n2 1\ndirect\n0.092984 0.317789 0.429454 B\n0.438485 0.628312 0.272789 B\n0.227514 0.048121 0.062678 O\n",
"nsites": 3,
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"elements": [
"B",
"O"
],
"chemical_system": "B-O",
"density": 2.7594301789241342,
"density_atomic": 0.13251242878214928,
"volume": 22.639385811364207,
"volume_molar": 4.544585602532736,
"formula_full": "B2 O1",
"formula_reduced": "B2O",
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"energy_above_hull": 3.082819555555556,
"spacegroup": 44
},
{
"id": "jvasp-113624",
"created_at": "2022-09-04T14:38:47.919218Z",
"updated_at": "2022-09-04T14:38:47.919245Z",
"structure_string": "Ga1 N1 O2\n1.0\n-1.542999 3.251408 2.913079\n1.542999 -3.251408 2.913079\n1.542999 3.251408 -2.913079\nGa N O\n1 1 2\ndirect\n0.069313 0.069313 -0.000000 Ga\n0.589612 0.589612 0.000000 N\n0.635590 0.470537 0.165053 O\n0.305486 0.470539 0.834950 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 3.2873054005986933,
"density_atomic": 0.06842434093712373,
"volume": 58.45872894377845,
"volume_molar": 8.801167358753,
"formula_full": "Ga1 N1 O2",
"formula_reduced": "GaNO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.30374814375,
"spacegroup": 44
},
{
"id": "jvasp-117240",
"created_at": "2022-09-04T14:38:49.871465Z",
"updated_at": "2022-09-04T14:38:49.871494Z",
"structure_string": "Mg2 Ga2 Mo2 S8\n1.0\n6.396804 0.000128 3.668107\n2.010174 5.938516 3.906019\n0.017665 0.303875 7.380215\nMg Ga Mo S\n2 2 2 8\ndirect\n0.861795 0.888204 0.888185 Mg\n0.109670 0.140287 0.140294 Mg\n0.504052 0.486924 0.486924 Ga\n0.022137 0.486917 0.486917 Ga\n0.497546 0.551992 -0.047083 Mo\n0.497548 -0.047087 0.551998 Mo\n0.780852 0.729821 0.729841 S\n0.273916 0.222548 0.729648 S\n0.273883 0.729651 0.222571 S\n0.707834 0.261726 0.261742 S\n0.721310 0.298212 0.759198 S\n0.259483 0.729861 0.729829 S\n0.268680 0.261733 0.261722 S\n0.721291 0.759219 0.298213 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ga",
"Mo",
"S"
],
"chemical_system": "Ga-Mg-Mo-S",
"density": 3.84848178233746,
"density_atomic": 0.050980018444256085,
"volume": 274.61739770275386,
"volume_molar": 11.812747315077745,
"formula_full": "Mg2 Ga2 Mo2 S8",
"formula_reduced": "MgGaMoS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.8722338964285716,
"spacegroup": 44
},
{
"id": "jvasp-117081",
"created_at": "2022-09-04T14:38:49.973087Z",
"updated_at": "2022-09-04T14:38:49.973112Z",
"structure_string": "V4 O3 F5\n1.0\n5.289457 -0.011958 -1.908451\n-2.341629 4.567428 -2.296967\n0.010070 0.011958 5.623205\nV O F\n4 3 5\ndirect\n0.512868 0.232368 0.745236 V\n0.512868 0.767632 0.280500 V\n0.972858 0.500000 0.472858 V\n0.009738 -0.000000 0.009738 V\n0.680156 0.500000 0.180156 O\n0.713498 -0.000000 0.713499 O\n0.302916 -0.000000 0.302916 O\n0.801610 0.054533 0.253909 F\n0.801610 0.547702 0.747077 F\n0.293131 0.500000 0.793131 F\n0.199374 0.452298 0.253909 F\n0.199374 0.945467 0.747077 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.234414922677617,
"density_atomic": 0.08824727528837077,
"volume": 135.9815355294189,
"volume_molar": 6.824166230992514,
"formula_full": "V4 O3 F5",
"formula_reduced": "V4O3F5",
"formula_anonymous": "A3B4C5",
"energy_above_hull": 2.2080298927083337,
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{
"id": "jvasp-121233",
"created_at": "2022-09-04T14:38:49.991594Z",
"updated_at": "2022-09-04T14:38:49.991621Z",
"structure_string": "Al2 P2\n1.0\n3.852581 0.410753 0.343290\n-1.395552 -4.977835 -0.415493\n-1.557497 0.318318 -4.936999\nAl P\n2 2\ndirect\n0.835685 0.024893 0.024616 Al\n0.835689 0.395483 0.654112 Al\n0.203487 0.740350 0.044738 P\n0.203416 0.415479 0.369569 P\n",
"nsites": 4,
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"elements": [
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"P"
],
"chemical_system": "Al-P",
"density": 2.1431092351198338,
"density_atomic": 0.0445381366287233,
"volume": 89.81067244336263,
"volume_molar": 13.521312780104573,
"formula_full": "Al2 P2",
"formula_reduced": "AlP",
"formula_anonymous": "AB",
"energy_above_hull": 1.36971415,
"spacegroup": 44
},
{
"id": "jvasp-113640",
"created_at": "2022-09-04T14:38:50.634995Z",
"updated_at": "2022-09-04T14:38:50.635029Z",
"structure_string": "Hg1 I3\n1.0\n7.590675 0.061672 -0.033160\n-1.634631 -3.074208 -0.678019\n2.068556 -1.336448 -8.184062\nHg I\n1 3\ndirect\n0.981304 0.058481 0.943388 Hg\n0.374157 0.844731 0.156764 I\n0.567700 0.231916 0.770320 I\n0.757536 0.609241 0.395486 I\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.277488703331547,
"density_atomic": 0.02186932283212002,
"volume": 182.90461166566624,
"volume_molar": 27.536932927594506,
"formula_full": "Hg1 I3",
"formula_reduced": "HgI3",
"formula_anonymous": "AB3",
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"spacegroup": 44
},
{
"id": "jvasp-119124",
"created_at": "2022-09-04T14:38:51.186375Z",
"updated_at": "2022-09-04T14:38:51.186409Z",
"structure_string": "Y4 Ti2 Nb2 O15\n1.0\n6.325908 0.016264 -3.570057\n-2.084961 5.890121 -3.704334\n0.009822 -0.016264 7.263768\nY Ti Nb O\n4 2 2 15\ndirect\n0.255205 0.503487 0.248283 Y\n0.255205 0.006923 0.751718 Y\n0.257003 0.500368 0.756635 Y\n0.743734 0.500368 0.243365 Y\n0.761910 0.997945 0.236038 Ti\n0.761910 0.525872 0.763963 Ti\n0.760576 0.998090 0.762486 Nb\n0.235603 0.998090 0.237515 Nb\n0.420741 0.914987 0.097712 O\n0.817275 0.914987 0.494246 O\n0.420741 0.323029 0.505755 O\n0.818979 0.318979 0.500000 O\n0.421128 0.921128 0.500000 O\n0.637044 0.635948 0.538402 O\n0.653189 0.653189 -0.000000 O\n0.637044 0.098640 0.001095 O\n0.097546 0.635948 0.998905 O\n0.817275 0.323029 0.902288 O\n0.115453 0.115453 -0.000000 O\n0.380424 0.380424 -0.000000 O\n0.123290 0.623290 0.500000 O\n0.097546 0.098641 0.461598 O\n0.886182 0.886181 -0.000000 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 5.382692226868615,
"density_atomic": 0.08499607941951536,
"volume": 270.600716610455,
"volume_molar": 7.085198283413173,
"formula_full": "Y4 Ti2 Nb2 O15",
"formula_reduced": "Y4Ti2Nb2O15",
"formula_anonymous": "A2B2C4D15",
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}
]
}