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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=888",
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"results": [
{
"id": "jvasp-43972",
"created_at": "2022-09-04T14:36:18.165719Z",
"updated_at": "2022-09-04T14:36:18.165745Z",
"structure_string": "Li4 Mn2 B4 O12\n1.0\n0.000000 5.336632 0.052350\n7.698597 0.000000 0.000000\n0.000000 -2.720435 -5.176057\nLi Mn B O\n4 2 4 12\ndirect\n0.610801 0.435078 0.808287 Li\n0.389198 0.935079 0.691714 Li\n0.610801 0.064922 0.308287 Li\n0.389198 0.564922 0.191714 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.125991 0.258988 0.873566 B\n0.874007 0.758988 0.626435 B\n0.125992 0.241012 0.373566 B\n0.874008 0.741012 0.126435 B\n0.880960 0.263942 0.399055 O\n0.119039 0.763942 0.100945 O\n0.228530 0.082205 0.348049 O\n0.275383 0.395627 0.415438 O\n0.724616 0.604374 0.584563 O\n0.275383 0.104374 0.915438 O\n0.880960 0.236058 0.899056 O\n0.119039 0.736059 0.600945 O\n0.228530 0.417795 0.848050 O\n0.771469 0.582206 0.151951 O\n0.771469 0.917795 0.651951 O\n0.724616 0.895627 0.084563 O\n",
"nsites": 22,
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"elements": [
"Li",
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"B",
"O"
],
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"density_atomic": 0.10398954503061647,
"volume": 211.559729331663,
"volume_molar": 5.791102132648978,
"formula_full": "Li4 Mn2 B4 O12",
"formula_reduced": "Li2Mn(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.987366673458725,
"spacegroup": 14
},
{
"id": "jvasp-15788",
"created_at": "2022-09-04T14:36:32.263482Z",
"updated_at": "2022-09-04T14:36:32.263504Z",
"structure_string": "Ba1 B2 Rh2\n1.0\n3.731442 0.000000 -1.226402\n-0.403079 3.709608 -1.226402\n0.021194 0.023621 6.354314\nBa B Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.681271 0.681272 0.362542 B\n0.318727 0.318728 0.637457 B\n0.249999 0.750000 0.500000 Rh\n0.749999 0.250000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
"Ba",
"B",
"Rh"
],
"chemical_system": "B-Ba-Rh",
"density": 6.8693676631526355,
"density_atomic": 0.056706189020168656,
"volume": 88.17379701220361,
"volume_molar": 10.619900339023152,
"formula_full": "Ba1 B2 Rh2",
"formula_reduced": "Ba(BRh)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-71314",
"created_at": "2022-09-04T14:35:42.306142Z",
"updated_at": "2022-09-04T14:35:42.306170Z",
"structure_string": "Be2 W1 Br1\n1.0\n3.193466 0.000000 -0.000000\n0.000000 3.193466 0.000000\n-0.000000 0.000000 5.855291\nBe W Br\n2 1 1\ndirect\n0.000000 0.000000 0.670177 Be\n0.000000 0.000000 0.329823 Be\n0.500001 0.500001 0.500000 W\n0.500001 0.500001 0.000000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"W",
"Br"
],
"chemical_system": "Be-Br-W",
"density": 7.835527707424233,
"density_atomic": 0.06698644252240542,
"volume": 59.71357560393049,
"volume_molar": 8.990088939244284,
"formula_full": "Be2 W1 Br1",
"formula_reduced": "Be2WBr",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.98734657625,
"spacegroup": 123
},
{
"id": "jvasp-52854",
"created_at": "2022-09-04T14:37:01.860231Z",
"updated_at": "2022-09-04T14:37:01.860251Z",
"structure_string": "Ca2 B4 H8 O12\n1.0\n5.016136 -0.014237 4.745453\n-0.114326 4.453577 0.000000\n-5.016136 0.014237 4.745453\nCa B H O\n2 4 8 12\ndirect\n0.788775 0.750001 0.788776 Ca\n0.211224 0.250000 0.211224 Ca\n0.138469 0.310163 0.722824 B\n0.722824 0.189837 0.138470 B\n0.861530 0.689838 0.277176 B\n0.277175 0.810163 0.861530 B\n0.919807 0.227422 0.511849 H\n0.080192 0.772579 0.488151 H\n0.488150 0.727422 0.080193 H\n0.511848 0.272579 0.919807 H\n0.364449 0.131651 0.592432 H\n0.407567 0.631651 0.635551 H\n0.635550 0.868350 0.407568 H\n0.592432 0.368349 0.364449 H\n0.058738 0.797097 0.346999 O\n0.116694 0.620626 0.784884 O\n0.784884 0.879375 0.116695 O\n0.883305 0.379375 0.215115 O\n0.215115 0.120626 0.883305 O\n0.277824 0.304349 0.560195 O\n0.560195 0.195652 0.277824 O\n0.722175 0.695652 0.439805 O\n0.439804 0.804349 0.722176 O\n0.941261 0.202905 0.653001 O\n0.653001 0.297096 0.941262 O\n0.346998 0.702904 0.058738 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.5334389423090857,
"density_atomic": 0.12263630340900561,
"volume": 212.0089995968578,
"volume_molar": 4.910569376765618,
"formula_full": "Ca2 B4 H8 O12",
"formula_reduced": "CaB2(H2O3)2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 2.9871435835897437,
"spacegroup": 15
},
{
"id": "jvasp-71552",
"created_at": "2022-09-04T14:35:47.705733Z",
"updated_at": "2022-09-04T14:35:47.705748Z",
"structure_string": "Be2 Mo1 Pt1\n1.0\n2.766426 0.000000 0.000000\n0.000000 2.766426 0.000000\n-0.000000 -0.000000 6.181644\nBe Mo Pt\n2 1 1\ndirect\n0.000000 0.000000 0.726050 Be\n0.000000 0.000000 0.273950 Be\n0.500001 0.500001 0.000000 Mo\n0.500001 0.500001 0.500000 Pt\n",
"nsites": 4,
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"elements": [
"Be",
"Mo",
"Pt"
],
"chemical_system": "Be-Mo-Pt",
"density": 10.847594460645539,
"density_atomic": 0.08455083201408424,
"volume": 47.30881890474704,
"volume_molar": 7.122509165843393,
"formula_full": "Be2 Mo1 Pt1",
"formula_reduced": "Be2MoPt",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.986654875,
"spacegroup": 123
},
{
"id": "jvasp-48276",
"created_at": "2022-09-04T14:35:49.300810Z",
"updated_at": "2022-09-04T14:35:49.300831Z",
"structure_string": "Li1 Mn1 P3 O9\n1.0\n5.141568 2.968485 2.308919\n-5.141568 2.968486 2.308919\n-0.000001 -5.936972 2.308919\nLi Mn P O\n1 1 3 9\ndirect\n0.359695 0.359694 0.359694 Li\n-0.024537 -0.024537 -0.024537 Mn\n0.044404 0.916597 0.486021 P\n0.916597 0.486022 0.044403 P\n0.486022 0.044404 0.916596 P\n0.273096 0.880377 0.643251 O\n0.088123 0.382236 0.136077 O\n0.630092 0.904017 0.966541 O\n0.904017 0.966543 0.630091 O\n0.136077 0.088123 0.382236 O\n0.880377 0.643252 0.273095 O\n0.382236 0.136077 0.088123 O\n0.966543 0.630092 0.904015 O\n0.643253 0.273096 0.880376 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.346560794717158,
"density_atomic": 0.06621212452093019,
"volume": 211.44163703091098,
"volume_molar": 9.095223576606962,
"formula_full": "Li1 Mn1 P3 O9",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy_above_hull": 2.9865639458128075,
"spacegroup": 146
},
{
"id": "jvasp-45939",
"created_at": "2022-09-04T14:38:09.864744Z",
"updated_at": "2022-09-04T14:38:09.864771Z",
"structure_string": "Li2 Mn1 Fe3 O8\n1.0\n-0.038155 2.936636 -4.747662\n-1.577789 2.477067 4.747662\n3.506546 3.994697 2.445989\nLi Mn Fe O\n2 1 3 8\ndirect\n0.500001 0.500001 0.500000 Li\n-0.000000 -0.000000 0.500001 Li\n1.000000 0.000002 -0.000001 Mn\n0.000000 0.500000 -0.000000 Fe\n0.500001 0.500002 -0.000000 Fe\n0.500001 0.000000 1.000000 Fe\n0.761905 0.527642 0.209628 O\n0.264239 0.521792 0.213970 O\n0.262731 0.028468 0.209629 O\n0.763776 0.020517 0.215708 O\n0.236225 0.979485 0.784292 O\n0.737270 0.971532 0.790371 O\n0.735763 0.478210 0.786031 O\n0.238097 0.472361 0.790372 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.587779814257,
"density_atomic": 0.1061603736746384,
"volume": 131.8759487688633,
"volume_molar": 5.672682331033168,
"formula_full": "Li2 Mn1 Fe3 O8",
"formula_reduced": "Li2MnFe3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.986536552955665,
"spacegroup": 12
},
{
"id": "jvasp-18675",
"created_at": "2022-09-04T14:36:53.528175Z",
"updated_at": "2022-09-04T14:36:53.528196Z",
"structure_string": "Hf4 Ga2\n1.0\n4.610101 -0.000000 2.579606\n2.305051 4.712214 1.289803\n0.004040 -0.000000 5.402017\nHf Ga\n4 2\ndirect\n0.153620 0.500000 0.192760 Hf\n0.346380 0.807239 0.500000 Hf\n0.653620 0.192760 0.500001 Hf\n0.846380 0.500000 0.807241 Hf\n0.250000 0.000000 0.000000 Ga\n0.750000 0.000000 0.000001 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Hf",
"Ga"
],
"chemical_system": "Ga-Hf",
"density": 12.080785583945953,
"density_atomic": 0.05114952880788951,
"volume": 117.30313337851385,
"volume_molar": 11.773599679907743,
"formula_full": "Hf4 Ga2",
"formula_reduced": "Hf2Ga",
"formula_anonymous": "AB2",
"energy_above_hull": 2.986452775000001,
"spacegroup": 140
},
{
"id": "jvasp-9211",
"created_at": "2022-09-04T14:38:09.104141Z",
"updated_at": "2022-09-04T14:38:09.104172Z",
"structure_string": "Ba2 Y1 Cr3 O7\n1.0\n0.000000 3.921990 0.000012\n3.931770 0.000000 0.000000\n0.000000 -0.000057 -11.535307\nBa Y Cr O\n2 1 3 7\ndirect\n0.500008 0.500000 0.177786 Ba\n0.500010 0.500000 0.822217 Ba\n0.499985 0.500000 0.500000 Y\n0.999989 0.000000 0.348040 Cr\n0.999993 0.000000 0.651959 Cr\n0.000019 0.000000 0.000001 Cr\n0.000027 0.500000 0.000002 O\n0.499990 0.000000 0.377452 O\n0.499989 0.000000 0.622545 O\n0.999984 0.500000 0.377716 O\n0.999989 0.500000 0.622283 O\n0.000003 0.000000 0.174364 O\n0.000009 0.000000 0.825638 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Y",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O-Y",
"density": 5.895612522431033,
"density_atomic": 0.07308354554801481,
"volume": 177.87861689686622,
"volume_molar": 8.240077454977252,
"formula_full": "Ba2 Y1 Cr3 O7",
"formula_reduced": "Ba2YCr3O7",
"formula_anonymous": "AB2C3D7",
"energy_above_hull": 2.986298006923077,
"spacegroup": 47
},
{
"id": "jvasp-36529",
"created_at": "2022-09-04T14:37:13.921255Z",
"updated_at": "2022-09-04T14:37:13.921275Z",
"structure_string": "Zr1 Zn1 N2\n1.0\n1.648304 -2.854945 -0.000000\n1.648304 2.854945 0.000000\n0.000000 0.000000 5.316020\nZr Zn N\n1 1 2\ndirect\n0.000000 0.000000 0.003008 Zr\n0.333332 0.666666 0.450743 Zn\n0.666666 0.333332 0.258624 N\n0.333332 0.666666 0.817594 N\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.07994813384662466,
"volume": 50.03243737588349,
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"formula_full": "Zr1 Zn1 N2",
"formula_reduced": "ZrZnN2",
"formula_anonymous": "ABC2",
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"spacegroup": 156
},
{
"id": "jvasp-45799",
"created_at": "2022-09-04T14:38:07.723094Z",
"updated_at": "2022-09-04T14:38:07.723104Z",
"structure_string": "Li4 Mn3 Fe2 O10\n1.0\n5.047435 0.015166 0.005048\n0.755249 4.925233 0.017227\n2.465704 2.101677 6.941813\nLi Mn Fe O\n4 3 2 10\ndirect\n0.495418 0.772890 0.432311 Li\n0.974558 0.494342 0.510620 Li\n0.496235 0.397231 0.217812 Li\n0.487899 0.201500 0.592244 Li\n0.504559 0.003176 0.000692 Mn\n0.004985 0.313889 0.895724 Mn\n0.006214 0.691539 0.108203 Mn\n-0.002454 0.899536 0.667365 Fe\n0.000736 0.105652 0.302666 Fe\n0.239070 0.147766 0.438442 O\n0.767155 0.215786 0.773697 O\n0.778602 0.450037 0.334599 O\n0.215512 0.534502 0.663437 O\n0.238455 0.968330 0.871711 O\n0.760698 0.876545 0.525269 O\n0.783216 0.641728 0.958846 O\n0.226392 0.354340 0.056910 O\n0.247618 0.777460 0.234061 O\n0.771859 0.049153 0.137351 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.475433907693381,
"density_atomic": 0.11030022215938114,
"volume": 172.25713265151418,
"volume_molar": 5.459772103902159,
"formula_full": "Li4 Mn3 Fe2 O10",
"formula_reduced": "Li4Mn3(FeO5)2",
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"spacegroup": 1
},
{
"id": "jvasp-112217",
"created_at": "2022-09-04T14:38:46.274110Z",
"updated_at": "2022-09-04T14:38:46.274127Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.343205 0.011042 -0.098149\n-2.603094 4.951305 -1.036517\n0.014660 0.092378 9.948772\nSn H C Cl\n2 8 4 4\ndirect\n0.969895 0.866461 0.717730 Sn\n0.059911 0.042203 0.230386 Sn\n0.700782 0.901481 0.422785 H\n0.790912 0.133576 0.024441 H\n0.281368 -0.000064 0.950586 H\n0.322138 0.077826 0.535419 H\n0.072541 0.737013 0.462185 H\n0.738753 0.792948 0.997089 H\n0.249513 0.293820 0.931258 H\n0.974178 0.240762 0.481964 H\n0.928904 0.033209 0.438150 C\n0.096858 0.934454 0.513194 C\n0.896066 0.006587 0.020428 C\n0.133347 0.077954 0.930384 C\n0.202919 0.687943 0.173595 Cl\n0.554642 0.369544 0.279824 Cl\n0.815088 0.405441 0.751299 Cl\n0.464519 0.733164 0.687005 Cl\n",
"nsites": 18,
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"elements": [
"Sn",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Sn",
"density": 2.737919575466055,
"density_atomic": 0.06817375217896085,
"volume": 264.0312352582376,
"volume_molar": 8.833518132009898,
"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.985914426111111,
"spacegroup": 1
}
]
}