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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_anonymous&page=1134",
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"results": [
{
"id": "jvasp-29371",
"created_at": "2022-09-04T14:37:01.219533Z",
"updated_at": "2022-09-04T14:37:01.219544Z",
"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n3.793555 -0.000033 1.099273\n1.483441 5.742755 1.975916\n-0.002546 -0.035937 7.104328\nHg Pb Cl O\n1 2 2 2\ndirect\n-0.000001 0.000001 0.000000 Hg\n0.819312 0.611087 0.750293 Pb\n0.180685 0.388912 0.249708 Pb\n0.430209 0.795525 0.344068 Cl\n0.569788 0.204475 0.655933 Cl\n0.193278 0.680279 0.933173 O\n0.806720 0.319719 0.066828 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.691006574937966,
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"volume": 154.99822415879402,
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"formula_full": "Hg1 Pb2 Cl2 O2",
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"formula_anonymous": "AB2C2D2",
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{
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"created_at": "2022-09-04T14:36:52.427901Z",
"updated_at": "2022-09-04T14:36:52.427925Z",
"structure_string": "Ca2 Cu1 S2 O2\n1.0\n3.848878 -0.000000 0.000000\n0.000000 3.848878 0.000000\n0.000000 0.000000 7.717241\nCa Cu S O\n2 1 2 2\ndirect\n0.500000 0.500000 0.705507 Ca\n0.500000 0.500000 0.294492 Ca\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.860279 S\n0.000000 0.000000 0.139721 S\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.06123048318607405,
"volume": 114.32214210571581,
"volume_molar": 9.835200453504907,
"formula_full": "Ca2 Cu1 S2 O2",
"formula_reduced": "Ca2Cu(SO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 123
},
{
"id": "jvasp-102099",
"created_at": "2022-09-04T14:36:42.978413Z",
"updated_at": "2022-09-04T14:36:42.978448Z",
"structure_string": "Li2 Ti2 Sb2 O1\n1.0\n3.940672 -0.018035 -6.869871\n-0.295373 3.929629 -6.869871\n0.016807 0.018035 7.919832\nLi Ti Sb O\n2 2 2 1\ndirect\n0.668158 0.668159 0.000001 Li\n0.331842 0.331843 0.000001 Li\n0.500000 0.000000 0.500000 Ti\n0.000001 0.500000 0.500000 Ti\n0.859920 0.859921 0.000002 Sb\n0.140080 0.140081 0.000000 Sb\n0.500000 0.500001 0.000001 O\n",
"nsites": 7,
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"elements": [
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"density": 4.960054114508771,
"density_atomic": 0.056643445320004586,
"volume": 123.58005344579264,
"volume_molar": 10.631663956841232,
"formula_full": "Li2 Ti2 Sb2 O1",
"formula_reduced": "Li2Ti2Sb2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.2159503380952383,
"spacegroup": 139
},
{
"id": "jvasp-103816",
"created_at": "2022-09-04T14:36:53.055839Z",
"updated_at": "2022-09-04T14:36:53.055849Z",
"structure_string": "H4 C4 S2 O4\n1.0\n3.949018 -0.021007 0.006739\n0.050083 4.510294 0.644102\n-0.006415 -0.048289 8.626316\nH C S O\n4 4 2 4\ndirect\n0.976299 0.209538 0.932661 H\n0.357235 0.177591 0.050146 H\n0.857090 0.822408 0.454238 H\n0.476063 0.794981 0.571729 H\n0.071421 0.676882 0.057845 C\n0.571284 0.326354 0.446540 C\n0.080926 0.178721 0.051162 C\n0.580782 0.824456 0.453227 C\n0.302156 0.717322 0.896696 S\n0.801917 0.283486 0.607681 S\n0.461680 0.589266 0.371120 O\n0.962329 0.901132 0.133589 O\n0.962064 0.415098 0.133352 O\n0.462528 0.103262 0.370723 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.945881263456957,
"density_atomic": 0.09104063583237672,
"volume": 153.77748487803498,
"volume_molar": 6.614783283244987,
"formula_full": "H4 C4 S2 O4",
"formula_reduced": "H2C2SO2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.8469824285714287,
"spacegroup": 4
},
{
"id": "jvasp-15687",
"created_at": "2022-09-04T14:36:47.405124Z",
"updated_at": "2022-09-04T14:36:47.405149Z",
"structure_string": "Nd2 Fe2 Si2 C1\n1.0\n3.750503 0.000000 1.380876\n1.523753 5.332672 1.645120\n-0.049360 0.035604 5.917744\nNd Fe Si C\n2 2 2 1\ndirect\n0.058662 0.682393 0.200280 Nd\n0.941337 0.317606 0.799720 Nd\n0.694302 0.197702 0.413692 Fe\n0.305697 0.802297 0.586308 Fe\n0.321316 0.116624 0.240742 Si\n0.678683 0.883375 0.759258 Si\n0.500000 0.499999 0.500000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Fe-Nd-Si",
"density": 6.558923181121132,
"density_atomic": 0.05903447113181681,
"volume": 118.57478970836969,
"volume_molar": 10.201058203017165,
"formula_full": "Nd2 Fe2 Si2 C1",
"formula_reduced": "Nd2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
},
{
"id": "jvasp-95009",
"created_at": "2022-09-04T14:35:44.836559Z",
"updated_at": "2022-09-04T14:35:44.836577Z",
"structure_string": "Li1 Fe2 Cl2 O2\n1.0\n3.892975 -0.000008 -0.000000\n-0.000017 8.052413 0.000034\n0.000000 0.000013 3.429971\nLi Fe Cl O\n1 2 2 2\ndirect\n0.500005 0.463752 0.000009 Li\n0.000000 0.062009 0.499995 Fe\n0.499999 0.902210 -0.000002 Fe\n0.000002 0.303783 -0.000004 Cl\n0.499995 0.659608 0.500004 Cl\n-0.000002 0.918250 0.999997 O\n0.500001 0.050382 0.499996 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.421329571329613,
"density_atomic": 0.06510284022001103,
"volume": 107.5221906808356,
"volume_molar": 9.25019667290789,
"formula_full": "Li1 Fe2 Cl2 O2",
"formula_reduced": "LiFe2(ClO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 25
},
{
"id": "jvasp-85343",
"created_at": "2022-09-04T14:36:02.082106Z",
"updated_at": "2022-09-04T14:36:02.082131Z",
"structure_string": "Eu2 C1 N2 Cl2\n1.0\n3.440113 0.000000 0.000000\n-1.720057 4.915534 -0.917630\n0.000000 -0.328074 7.411655\nEu C N Cl\n2 1 2 2\ndirect\n0.310077 0.620155 0.738565 Eu\n0.689921 0.379845 0.261436 Eu\n0.000000 0.000000 0.500000 C\n0.117288 0.234576 0.472456 N\n0.882711 0.765424 0.527545 N\n0.614702 0.229405 0.862374 Cl\n0.385296 0.770595 0.137626 Cl\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"N",
"Cl"
],
"chemical_system": "C-Cl-Eu-N",
"density": 5.542346556863764,
"density_atomic": 0.05631745838485127,
"volume": 124.29538194292726,
"volume_molar": 10.69320408397529,
"formula_full": "Eu2 C1 N2 Cl2",
"formula_reduced": "Eu2C(NCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.998107805,
"spacegroup": 12
},
{
"id": "jvasp-94989",
"created_at": "2022-09-04T14:36:05.808257Z",
"updated_at": "2022-09-04T14:36:05.808282Z",
"structure_string": "Sr2 Co1 Br2 O2\n1.0\n3.824999 -0.000000 -0.874417\n-0.199897 3.819773 -0.874417\n0.153410 0.161648 9.474208\nSr Co Br O\n2 1 2 2\ndirect\n0.403617 0.403618 0.807235 Sr\n0.596381 0.596381 0.192763 Sr\n0.000000 0.000000 0.000000 Co\n0.178503 0.178503 0.357007 Br\n0.821496 0.821496 0.642993 Br\n-0.000000 0.500000 0.000001 O\n0.500000 0.000000 0.000001 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Co",
"Br",
"O"
],
"chemical_system": "Br-Co-O-Sr",
"density": 5.070457683957029,
"density_atomic": 0.050177255226916344,
"volume": 139.50543863636892,
"volume_molar": 12.0017341179108,
"formula_full": "Sr2 Co1 Br2 O2",
"formula_reduced": "Sr2Co(BrO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.8075326757142858,
"spacegroup": 139
},
{
"id": "jvasp-89072",
"created_at": "2022-09-04T14:36:04.756678Z",
"updated_at": "2022-09-04T14:36:04.756704Z",
"structure_string": "Ho2 C1 N2 O2\n1.0\n3.692714 0.000000 -0.000000\n-1.846358 3.197984 0.000000\n-0.000000 0.000000 8.185746\nHo C N O\n2 1 2 2\ndirect\n0.666666 0.333333 0.822928 Ho\n0.333332 0.666666 0.177073 Ho\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.650695 N\n0.000000 0.000000 0.349305 N\n0.333332 0.666666 0.897578 O\n0.666666 0.333333 0.102423 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.903496237690705,
"density_atomic": 0.07241321270761576,
"volume": 96.66744145524983,
"volume_molar": 8.316356276465338,
"formula_full": "Ho2 C1 N2 O2",
"formula_reduced": "Ho2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.5661449476190468,
"spacegroup": 164
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{
"id": "jvasp-88942",
"created_at": "2022-09-04T14:36:05.356794Z",
"updated_at": "2022-09-04T14:36:05.356812Z",
"structure_string": "Dy2 C1 N2 O2\n1.0\n3.716178 0.000000 0.000000\n-1.858090 3.218305 0.000000\n-0.000000 0.000000 8.206299\nDy C N O\n2 1 2 2\ndirect\n0.666668 0.333333 0.822534 Dy\n0.333334 0.666668 0.177466 Dy\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.650337 N\n0.000000 0.000000 0.349663 N\n0.333334 0.666668 0.897532 O\n0.666668 0.333333 0.102468 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.717282453091282,
"density_atomic": 0.07132257189653621,
"volume": 98.14564749788498,
"volume_molar": 8.443527203051502,
"formula_full": "Dy2 C1 N2 O2",
"formula_reduced": "Dy2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.570576642857143,
"spacegroup": 164
},
{
"id": "jvasp-112339",
"created_at": "2022-09-04T14:38:27.159638Z",
"updated_at": "2022-09-04T14:38:27.159665Z",
"structure_string": "Zn2 Cr4 Se4 S4\n1.0\n6.309722 -0.000000 3.642919\n2.103241 5.948862 3.642919\n-0.000000 -0.000000 7.285839\nZn Cr Se S\n2 4 4 4\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.638033 0.120656 0.120656 Cr\n0.120656 0.638033 0.120656 Cr\n0.120656 0.120656 0.638034 Cr\n0.120656 0.120656 0.120656 Cr\n0.905763 0.364745 0.364746 Se\n0.364745 0.905762 0.364746 Se\n0.364745 0.364745 0.905763 Se\n0.364745 0.364745 0.364746 Se\n0.343405 0.885531 0.885532 S\n0.885531 0.343405 0.885532 S\n0.885531 0.885531 0.343405 S\n0.885531 0.885531 0.885532 S\n",
"nsites": 14,
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],
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"density_atomic": 0.051192265088203216,
"volume": 273.47881512721284,
"volume_molar": 11.763770854100665,
"formula_full": "Zn2 Cr4 Se4 S4",
"formula_reduced": "ZnCr2(SeS)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 216
},
{
"id": "jvasp-8110",
"created_at": "2022-09-04T14:37:05.668051Z",
"updated_at": "2022-09-04T14:37:05.668071Z",
"structure_string": "Tb2 Fe2 Si2 C1\n1.0\n3.690766 0.000000 1.362577\n1.495225 5.213617 1.629751\n-0.000166 -0.011800 5.680260\nTb Fe Si C\n2 2 2 1\ndirect\n0.940634 0.324680 0.794051 Tb\n0.059365 0.675320 0.205949 Tb\n0.699894 0.194044 0.406168 Fe\n0.300105 0.805956 0.593833 Fe\n0.664429 0.890439 0.780699 Si\n0.335569 0.109561 0.219301 Si\n0.499999 0.500000 0.500000 C\n",
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],
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"density": 7.558250710800215,
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"volume": 109.34904399782856,
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"formula_full": "Tb2 Fe2 Si2 C1",
"formula_reduced": "Tb2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
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}