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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=3862",
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"results": [
{
"id": "jvasp-42166",
"created_at": "2022-09-04T14:37:55.321995Z",
"updated_at": "2022-09-04T14:37:55.322025Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.149024 -0.112854 -0.054432\n0.126917 5.969120 0.050397\n0.083040 1.602439 7.912070\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.915907 0.537662 0.147619 Li\n0.427133 0.032160 0.648048 Li\n0.572867 0.967840 0.351952 Li\n0.084092 0.462338 0.852382 Li\n0.906876 0.257814 0.502579 Mn\n0.093124 0.742187 0.497422 Mn\n0.423231 0.793312 0.014756 Fe\n0.576768 0.206689 0.985245 Fe\n0.590277 0.571159 0.670161 B\n0.928524 0.904432 0.827839 B\n0.071475 0.095569 0.172161 B\n0.409722 0.428842 0.329840 B\n0.060865 0.002920 0.682925 O\n0.950390 0.248669 0.044218 O\n0.939135 0.997081 0.317076 O\n0.336167 0.045176 0.160196 O\n0.554410 0.549316 0.196235 O\n0.518568 0.253052 0.448212 O\n0.146455 0.482541 0.342395 O\n0.853544 0.517459 0.657606 O\n0.481431 0.746949 0.551789 O\n0.445590 0.450685 0.803765 O\n0.663833 0.954825 0.839805 O\n0.049609 0.751332 0.955783 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.3127636767443334,
"density_atomic": 0.09880953693487618,
"volume": 242.89153400058967,
"volume_molar": 6.094695863182821,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 3.127294909003832,
"spacegroup": 2
},
{
"id": "jvasp-42706",
"created_at": "2022-09-04T14:37:11.994442Z",
"updated_at": "2022-09-04T14:37:11.994461Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.196092 -0.025117 0.058785\n-0.141980 5.966928 0.187177\n0.012278 -1.632817 7.668217\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.406577 0.701593 0.018155 Li\n0.593423 0.298406 0.981846 Li\n0.914133 0.211961 0.519237 Li\n0.085866 0.788039 0.480765 Li\n0.083812 0.079228 0.831565 Mn\n0.916188 0.920772 0.168436 Mn\n0.564929 0.561893 0.353818 Fe\n0.435071 0.438107 0.646183 Fe\n0.418361 0.068907 0.335318 B\n0.581639 0.931093 0.664684 B\n0.927053 0.584600 0.829138 B\n0.072947 0.415400 0.170864 B\n0.066935 0.755808 0.936561 O\n0.662660 0.564067 0.849436 O\n0.427825 0.761027 0.564259 O\n0.941894 0.571989 0.291956 O\n0.337340 0.435933 0.150565 O\n0.933065 0.244192 0.063441 O\n0.464856 0.094269 0.785166 O\n0.058106 0.428011 0.708045 O\n0.572175 0.238973 0.435743 O\n0.157177 0.062576 0.363306 O\n0.535144 0.905730 0.214835 O\n0.842822 0.937423 0.636696 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
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"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.3621910804710216,
"density_atomic": 0.10028380414820393,
"volume": 239.32079764875812,
"volume_molar": 6.005098042651243,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 3.1273340756704977,
"spacegroup": 2
},
{
"id": "jvasp-114892",
"created_at": "2022-09-04T14:38:44.072367Z",
"updated_at": "2022-09-04T14:38:44.072389Z",
"structure_string": "Al1 B1 O1\n1.0\n6.477130 0.000000 0.000000\n0.000000 6.477130 0.000000\n0.000000 0.000000 4.762595\nAl B O\n1 1 1\ndirect\n-0.008273 -0.039047 0.000000 Al\n0.276026 0.001658 0.000000 B\n0.002310 0.246220 0.000000 O\n",
"nsites": 3,
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"elements": [
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"O"
],
"chemical_system": "Al-B-O",
"density": 0.44705135383053024,
"density_atomic": 0.015014551905253628,
"volume": 199.80616264347475,
"volume_molar": 40.10869453848196,
"formula_full": "Al1 B1 O1",
"formula_reduced": "AlBO",
"formula_anonymous": "ABC",
"energy_above_hull": 3.1273529611111117,
"spacegroup": 6
},
{
"id": "jvasp-44786",
"created_at": "2022-09-04T14:38:11.172373Z",
"updated_at": "2022-09-04T14:38:11.172395Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184448 0.007013 0.042159\n2.579349 4.497277 -0.042159\n-0.129544 0.223288 10.172443\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.327078 0.656247 0.333562 Li\n0.343754 0.672922 0.833562 Li\n0.653995 0.335560 0.587108 Li\n0.664441 0.346006 0.087108 Li\n0.329238 0.006804 0.115326 Mn\n0.993197 0.670763 0.615326 Mn\n0.678538 0.003613 0.866973 Fe\n0.996388 0.321463 0.366973 Fe\n0.664061 0.000325 0.372885 B\n0.998256 0.668979 0.124240 B\n-0.000325 0.335940 0.872884 B\n0.331021 0.001745 0.624240 B\n0.752506 0.935668 0.084623 O\n0.064332 0.247495 0.584623 O\n0.257788 0.065660 0.897466 O\n0.016943 0.586456 0.839347 O\n0.577133 0.034551 0.652614 O\n0.274354 0.644854 0.138202 O\n0.355147 0.725646 0.638202 O\n0.644616 0.276384 0.385755 O\n0.723617 0.355384 0.885754 O\n0.413545 0.983058 0.339348 O\n0.965450 0.422867 0.152614 O\n0.934342 0.742212 0.397466 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.393778563469228,
"density_atomic": 0.10122596147439701,
"volume": 237.09332715076553,
"volume_molar": 5.949205788994332,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
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"spacegroup": 9
},
{
"id": "jvasp-57469",
"created_at": "2022-09-04T14:37:12.635380Z",
"updated_at": "2022-09-04T14:37:12.635403Z",
"structure_string": "Dy4 Tc4 O14\n1.0\n6.282831 -0.000000 3.627394\n2.094277 5.923509 3.627394\n-0.000000 -0.000000 7.254788\nDy Tc O\n4 4 14\ndirect\n0.500000 0.000000 -0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 -0.000000 Dy\n0.500000 0.500000 0.500000 Tc\n0.500000 0.500000 -0.000001 Tc\n0.000000 0.500000 0.500000 Tc\n0.500000 0.000000 0.500000 Tc\n0.875000 0.875000 0.874999 O\n0.162286 0.587715 0.162285 O\n0.412286 0.837715 0.412285 O\n0.162286 0.162286 0.587714 O\n0.125000 0.125000 0.125000 O\n0.587714 0.162286 0.162285 O\n0.837715 0.412286 0.412285 O\n0.587715 0.587715 0.162285 O\n0.837715 0.837715 0.412285 O\n0.162286 0.587715 0.587714 O\n0.837715 0.412286 0.837714 O\n0.587714 0.162286 0.587714 O\n0.412286 0.412286 0.837714 O\n0.412286 0.837715 0.837714 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Tc",
"O"
],
"chemical_system": "Dy-O-Tc",
"density": 7.786114123697248,
"density_atomic": 0.08148234595993531,
"volume": 269.99713546315115,
"volume_molar": 7.390730702526746,
"formula_full": "Dy4 Tc4 O14",
"formula_reduced": "Dy2Tc2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.127549136363636,
"spacegroup": 227
},
{
"id": "jvasp-117318",
"created_at": "2022-09-04T14:38:26.553743Z",
"updated_at": "2022-09-04T14:38:26.553772Z",
"structure_string": "Li2 V6 O12\n1.0\n4.431024 -0.001521 -2.210065\n-1.196091 8.142393 -2.404578\n-0.078546 0.076699 5.390914\nLi V O\n2 6 12\ndirect\n0.429014 0.142976 0.858009 Li\n0.929014 0.642975 0.858008 Li\n0.697814 0.899244 0.395534 V\n0.997947 -0.000678 -0.004220 V\n0.249264 0.749786 0.498473 V\n0.197815 0.399244 0.395536 V\n0.497949 0.499322 -0.004218 V\n0.749263 0.249786 0.498472 V\n0.550688 0.934798 0.701446 O\n0.050690 0.434798 0.701448 O\n0.024063 0.807932 0.701507 O\n0.524062 0.307932 0.701507 O\n0.433835 0.698771 0.216473 O\n0.951433 0.867544 0.216453 O\n0.939502 0.541987 0.216416 O\n0.439501 0.041987 0.216416 O\n0.977631 0.108041 0.701497 O\n0.451433 0.367544 0.216454 O\n0.933833 0.198772 0.216472 O\n0.477633 0.608041 0.701498 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.3762132953926,
"density_atomic": 0.10304182315561912,
"volume": 194.09594461265462,
"volume_molar": 5.84436549701285,
"formula_full": "Li2 V6 O12",
"formula_reduced": "LiV3O6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.12760036,
"spacegroup": 146
},
{
"id": "jvasp-37055",
"created_at": "2022-09-04T14:37:59.798800Z",
"updated_at": "2022-09-04T14:37:59.798824Z",
"structure_string": "Ti2 Al1 Fe1\n1.0\n3.058014 3.058014 -0.000000\n3.058014 0.000000 -3.058014\n-0.000000 3.058014 -3.058014\nTi Al Fe\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.749999 0.749999 0.749999 Ti\n0.250000 0.250000 0.250000 Al\n0.499999 0.499999 0.499999 Fe\n",
"nsites": 4,
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"elements": [
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"Fe"
],
"chemical_system": "Al-Fe-Ti",
"density": 5.184252920793723,
"density_atomic": 0.06993773894284164,
"volume": 57.193727742172214,
"volume_molar": 8.610716976311952,
"formula_full": "Ti2 Al1 Fe1",
"formula_reduced": "Ti2AlFe",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.1277012416666663,
"spacegroup": 216
},
{
"id": "jvasp-44136",
"created_at": "2022-09-04T14:38:18.158761Z",
"updated_at": "2022-09-04T14:38:18.158782Z",
"structure_string": "Li2 Mn1 Fe1 B2 O6\n1.0\n5.163435 -0.004354 -0.029034\n-2.563735 4.514180 0.016082\n-2.403981 -1.445578 5.194593\nLi Mn Fe B O\n2 1 1 2 6\ndirect\n0.549800 0.619267 0.315108 Li\n0.451032 0.381055 0.683005 Li\n0.833497 0.248274 0.233708 Mn\n0.161075 0.748269 0.764134 Fe\n0.179748 0.921383 0.258486 B\n0.821176 0.079503 0.742819 B\n0.940865 0.682313 0.306298 O\n0.376092 0.870951 0.179557 O\n0.234259 0.210136 0.297501 O\n0.779317 0.795868 0.706314 O\n0.610418 0.116428 0.811614 O\n0.062713 0.326556 0.701456 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.332717987597595,
"density_atomic": 0.09940471256696444,
"volume": 120.71862279080727,
"volume_molar": 6.058204489996546,
"formula_full": "Li2 Mn1 Fe1 B2 O6",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
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"spacegroup": 1
},
{
"id": "jvasp-21352",
"created_at": "2022-09-04T14:37:14.762322Z",
"updated_at": "2022-09-04T14:37:14.762336Z",
"structure_string": "Ca2 Si4 W2 O12\n1.0\n4.943198 -0.053343 0.961701\n1.042048 6.732058 0.965328\n-0.174646 0.386164 6.867220\nCa Si W O\n2 4 2 12\ndirect\n0.750000 0.278863 0.721137 Ca\n0.250001 0.721137 0.278864 Ca\n0.290896 0.206220 0.397814 Si\n0.209103 0.602186 0.793780 Si\n0.790896 0.397815 0.206220 Si\n0.709104 0.793780 0.602186 Si\n0.249998 0.066039 0.933962 W\n0.749999 0.933964 0.066038 W\n0.639566 0.942565 0.767435 O\n0.860434 0.232565 0.057435 O\n0.677494 0.622440 0.112577 O\n0.822506 0.887425 0.377560 O\n0.322505 0.377559 0.887423 O\n0.942872 0.601836 0.678360 O\n0.057127 0.398164 0.321640 O\n0.442873 0.678360 0.601837 O\n0.360433 0.057436 0.232565 O\n0.557128 0.321641 0.398163 O\n0.177494 0.112575 0.622440 O\n0.139567 0.767436 0.942565 O\n",
"nsites": 20,
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"elements": [
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"W",
"O"
],
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"density": 5.463914675000354,
"density_atomic": 0.08749199858556825,
"volume": 228.59233213697541,
"volume_molar": 6.883076003927688,
"formula_full": "Ca2 Si4 W2 O12",
"formula_reduced": "CaSi2WO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.128180862,
"spacegroup": 15
},
{
"id": "jvasp-39772",
"created_at": "2022-09-04T14:37:41.285345Z",
"updated_at": "2022-09-04T14:37:41.285363Z",
"structure_string": "Li1 Si1 Ru2\n1.0\n0.000000 2.906711 2.906712\n2.906712 0.000000 2.906712\n2.906712 2.906712 -0.000001\nLi Si Ru\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.750001 0.750000 0.750000 Si\n0.000000 0.000000 0.000000 Ru\n0.500001 0.500001 0.500001 Ru\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.018007084100233,
"density_atomic": 0.08143741597875793,
"volume": 49.117472011186564,
"volume_molar": 7.394808255668145,
"formula_full": "Li1 Si1 Ru2",
"formula_reduced": "LiSiRu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.1282099000000003,
"spacegroup": 225
},
{
"id": "jvasp-119260",
"created_at": "2022-09-04T14:38:28.602372Z",
"updated_at": "2022-09-04T14:38:28.602391Z",
"structure_string": "Ti8 Mn4 O16\n1.0\n5.789204 -0.001064 1.741586\n3.157638 5.155304 -0.000176\n0.006886 -0.003913 10.470993\nTi Mn O\n8 4 16\ndirect\n0.499997 0.500001 0.000004 Ti\n0.500003 -0.000001 0.499996 Ti\n0.500026 0.249959 0.250005 Ti\n0.499974 0.750042 0.749994 Ti\n0.500026 0.750012 0.250006 Ti\n0.499973 0.249989 0.749994 Ti\n0.999982 0.750007 0.250004 Ti\n0.000019 0.249993 0.749996 Ti\n0.875014 0.812495 0.937470 Mn\n0.124987 0.187505 0.062527 Mn\n0.874981 0.312508 0.437526 Mn\n0.125017 0.687494 0.562475 Mn\n0.740062 0.610151 0.870039 O\n0.740096 0.110155 0.370051 O\n0.259897 0.350256 0.629951 O\n0.259925 0.850220 0.129967 O\n0.740073 0.149785 0.870033 O\n0.740106 0.649741 0.370048 O\n0.279747 0.610134 0.870047 O\n0.740069 0.379962 0.639885 O\n0.259868 0.120075 0.860157 O\n0.259931 0.620039 0.360114 O\n0.259907 0.889847 0.629947 O\n0.259935 0.389848 0.129961 O\n0.720257 0.389865 0.129954 O\n0.740131 0.879927 0.139843 O\n0.279704 0.110152 0.370056 O\n0.720293 0.889850 0.629943 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.563369854943133,
"density_atomic": 0.08961154676122786,
"volume": 312.4597332819919,
"volume_molar": 6.720273198772186,
"formula_full": "Ti8 Mn4 O16",
"formula_reduced": "Ti2MnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.128223986863711,
"spacegroup": 227
},
{
"id": "jvasp-117251",
"created_at": "2022-09-04T14:38:44.010644Z",
"updated_at": "2022-09-04T14:38:44.010670Z",
"structure_string": "Li2 V6 O8\n1.0\n5.044756 0.000367 -1.638542\n-0.000434 5.662574 -0.000123\n0.067067 0.000083 4.874298\nLi V O\n2 6 8\ndirect\n-0.007735 -0.000010 -0.001691 Li\n0.492271 0.499989 0.498311 Li\n-0.006823 0.500009 -0.044595 V\n0.493179 0.000009 0.455409 V\n0.507707 0.211120 0.026174 V\n0.507715 0.788875 0.026165 V\n0.007711 0.288876 0.526166 V\n0.007707 0.711117 0.526175 V\n0.733501 0.245061 0.740883 O\n0.233502 0.745059 0.240884 O\n0.233499 0.254944 0.240881 O\n0.733502 0.754943 0.740883 O\n0.240789 0.000002 0.735344 O\n0.740793 0.500002 0.235343 O\n0.291351 0.499997 0.776841 O\n0.791346 -0.000002 0.276838 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Li-O-V",
"density": 5.313306536465853,
"density_atomic": 0.11439769961958192,
"volume": 139.86295225521488,
"volume_molar": 5.2642149099378965,
"formula_full": "Li2 V6 O8",
"formula_reduced": "LiV3O4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 3.128277075,
"spacegroup": 8
}
]
}