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{
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"results": [
{
"id": "jvasp-47552",
"created_at": "2022-09-04T14:36:35.036654Z",
"updated_at": "2022-09-04T14:36:35.036669Z",
"structure_string": "Li2 V2 Si2 O8\n1.0\n-0.000000 3.897442 3.897442\n4.197291 -0.091294 3.988737\n4.197291 3.988737 -0.091294\nLi V Si O\n2 2 2 8\ndirect\n0.006042 0.993960 0.993960 Li\n0.243960 0.256040 0.256040 Li\n0.625001 0.625000 0.125000 V\n0.625001 0.125000 0.625000 V\n0.625001 0.625000 0.625000 Si\n0.125001 0.625000 0.625000 Si\n0.831157 0.411425 0.411425 O\n0.345993 0.411425 0.411425 O\n0.380316 0.830594 0.408776 O\n0.869686 0.841224 0.419406 O\n0.869686 0.419406 0.841224 O\n0.380316 0.408776 0.830594 O\n0.418845 0.838574 0.838574 O\n0.904009 0.838574 0.838574 O\n",
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],
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"volume": 133.48799179300576,
"volume_molar": 5.742024831051467,
"formula_full": "Li2 V2 Si2 O8",
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{
"id": "jvasp-86281",
"created_at": "2022-09-04T14:36:14.474691Z",
"updated_at": "2022-09-04T14:36:14.474718Z",
"structure_string": "Ce6 B2 C3 Br3\n1.0\n3.665764 0.000000 0.000000\n0.000000 7.863227 -3.395599\n0.000000 -0.172569 10.113292\nCe B C Br\n6 2 3 3\ndirect\n0.000000 0.288938 0.484150 Ce\n0.499999 0.939059 0.157929 Ce\n0.499999 0.368694 0.219100 Ce\n0.000000 0.711062 0.515849 Ce\n0.499999 0.060941 0.842071 Ce\n0.499999 0.631306 0.780900 Ce\n0.000000 0.102351 0.064228 B\n0.000000 0.897650 0.935772 B\n0.000000 0.164382 0.229426 C\n0.000000 0.835619 0.770574 C\n0.499999 0.500000 0.500000 C\n0.000000 0.352836 0.814818 Br\n0.499999 -0.000000 0.500000 Br\n0.000000 0.647164 0.185182 Br\n",
"nsites": 14,
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"elements": [
"Ce",
"B",
"C",
"Br"
],
"chemical_system": "B-Br-C-Ce",
"density": 6.530842243016353,
"density_atomic": 0.04838181659449526,
"volume": 289.36490990693557,
"volume_molar": 12.44711584617346,
"formula_full": "Ce6 B2 C3 Br3",
"formula_reduced": "Ce6B2(CBr)3",
"formula_anonymous": "A2B3C3D6",
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"spacegroup": 10
},
{
"id": "jvasp-43652",
"created_at": "2022-09-04T14:36:19.098221Z",
"updated_at": "2022-09-04T14:36:19.098254Z",
"structure_string": "Li4 Fe2 F8\n1.0\n2.855982 0.000000 0.000000\n0.000000 4.937825 0.000000\n0.000000 -0.000000 10.082989\nLi Fe F\n4 2 8\ndirect\n0.500000 0.028566 0.717022 Li\n0.500000 0.471434 0.217022 Li\n0.500000 0.528565 0.782978 Li\n0.500000 0.971433 0.282978 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.218168 0.173936 F\n0.500000 0.259132 0.405770 F\n0.500000 0.240867 0.905770 F\n0.000000 0.281832 0.673936 F\n0.000000 0.718167 0.326064 F\n0.500000 0.759132 0.094230 F\n0.500000 0.740867 0.594230 F\n0.000000 0.781831 0.826064 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.40345198863139,
"density_atomic": 0.09845722297680462,
"volume": 142.19373222925694,
"volume_molar": 6.116504790530956,
"formula_full": "Li4 Fe2 F8",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 55
},
{
"id": "jvasp-48693",
"created_at": "2022-09-04T14:36:19.107497Z",
"updated_at": "2022-09-04T14:36:19.107533Z",
"structure_string": "Na6 Mn2 O6\n1.0\n5.670593 -0.024424 -0.033054\n-0.121870 5.882123 0.042216\n-0.136724 -2.705240 5.855122\nNa Mn O\n6 2 6\ndirect\n0.938047 0.772004 0.555423 Na\n0.871893 0.767777 0.019078 Na\n0.560852 0.246983 0.237329 Na\n0.439148 0.753018 0.762672 Na\n0.128107 0.232224 0.980923 Na\n0.061953 0.227997 0.444578 Na\n0.613145 0.206639 0.693589 Mn\n0.386855 0.793362 0.306413 Mn\n0.745881 0.092906 0.892068 O\n0.759182 0.473327 0.664438 O\n0.694543 0.940965 0.359967 O\n0.305457 0.059035 0.640034 O\n0.240818 0.526674 0.335563 O\n0.254119 0.907095 0.107933 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.914433443915665,
"density_atomic": 0.07146825513029714,
"volume": 195.8911683862428,
"volume_molar": 8.426315640448689,
"formula_full": "Na6 Mn2 O6",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.289379248768473,
"spacegroup": 2
},
{
"id": "jvasp-53577",
"created_at": "2022-09-04T14:36:34.999822Z",
"updated_at": "2022-09-04T14:36:34.999852Z",
"structure_string": "Co4 Rh2 S8\n1.0\n5.829340 -0.013162 3.344737\n1.930894 5.461394 3.344407\n-0.018043 -0.013162 6.720725\nCo Rh S\n4 2 8\ndirect\n0.000939 0.999059 0.000941 Co\n0.249060 0.250940 0.249060 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.125001 Rh\n0.385096 0.368297 0.385096 S\n0.390485 0.375249 0.859015 S\n0.385096 0.861510 0.385097 S\n0.859015 0.375249 0.390485 S\n0.390984 0.874751 0.859515 S\n0.864904 0.388489 0.864904 S\n0.859515 0.874751 0.390985 S\n0.864904 0.881703 0.864904 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Rh-S",
"density": 5.400596481607924,
"density_atomic": 0.06522672340344055,
"volume": 214.6359539388044,
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"formula_full": "Co4 Rh2 S8",
"formula_reduced": "Co2RhS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-43107",
"created_at": "2022-09-04T14:36:03.617769Z",
"updated_at": "2022-09-04T14:36:03.617785Z",
"structure_string": "Li2 Fe3 Sn1 O8\n1.0\n6.010884 0.177766 0.125700\n3.159392 5.116695 0.125700\n3.159392 1.824075 4.782166\nLi Fe Sn O\n2 3 1 8\ndirect\n0.120384 0.120384 0.120384 Li\n0.879614 0.879616 0.879617 Li\n-0.000001 0.500000 0.500000 Fe\n0.499999 0.000001 0.500000 Fe\n0.499999 0.500000 0.000000 Fe\n0.499999 0.500000 0.500001 Sn\n0.266232 0.266233 0.266233 O\n0.250526 0.250528 0.717814 O\n0.250527 0.717813 0.250528 O\n0.717812 0.250528 0.250528 O\n0.282186 0.749473 0.749473 O\n0.749471 0.282188 0.749473 O\n0.749471 0.749473 0.282187 O\n0.733766 0.733768 0.733768 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 5.01425289932606,
"density_atomic": 0.09874552519579896,
"volume": 141.7785765202008,
"volume_molar": 6.0986467468362875,
"formula_full": "Li2 Fe3 Sn1 O8",
"formula_reduced": "Li2Fe3SnO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.650687585714286,
"spacegroup": 166
},
{
"id": "jvasp-48117",
"created_at": "2022-09-04T14:36:09.674110Z",
"updated_at": "2022-09-04T14:36:09.674136Z",
"structure_string": "Li2 Fe3 Te1 O8\n1.0\n5.976979 0.137571 0.097277\n3.107630 5.107430 0.097277\n3.107630 1.794190 4.782906\nLi Fe Te O\n2 3 1 8\ndirect\n0.128129 0.128128 0.128129 Li\n0.871871 0.871870 0.871873 Li\n-0.000000 0.500000 0.500001 Fe\n0.500000 -0.000000 0.500001 Fe\n0.500000 0.500000 0.000001 Fe\n0.500000 0.499999 0.500001 Te\n0.265147 0.265147 0.265148 O\n0.254076 0.254076 0.717601 O\n0.254076 0.717600 0.254077 O\n0.717600 0.254076 0.254077 O\n0.282400 0.745923 0.745925 O\n0.745923 0.282399 0.745925 O\n0.745923 0.745923 0.282401 O\n0.734853 0.734852 0.734855 O\n",
"nsites": 14,
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"elements": [
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"Te",
"O"
],
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"density": 5.111840212995545,
"density_atomic": 0.09861946609796314,
"volume": 141.95980321058695,
"volume_molar": 6.106442265686105,
"formula_full": "Li2 Fe3 Te1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-43300",
"created_at": "2022-09-04T14:36:14.909834Z",
"updated_at": "2022-09-04T14:36:14.909858Z",
"structure_string": "Li2 Ti3 Fe1 O8\n1.0\n5.730276 -0.142466 -0.100739\n2.741758 5.033798 -0.100739\n2.741758 1.582956 4.779490\nLi Ti Fe O\n2 3 1 8\ndirect\n0.120506 0.120505 0.120505 Li\n0.879496 0.879495 0.879494 Li\n-0.000000 0.500001 0.500000 Ti\n0.500001 0.000000 0.500000 Ti\n0.500001 0.500000 -0.000000 Ti\n0.500001 0.500000 0.500000 Fe\n0.259037 0.259037 0.259037 O\n0.260101 0.260101 0.717150 O\n0.260101 0.717151 0.260101 O\n0.717151 0.260101 0.260101 O\n0.282850 0.739900 0.739899 O\n0.739900 0.282850 0.739899 O\n0.739900 0.739899 0.282849 O\n0.740964 0.740964 0.740963 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09884367018998683,
"volume": 141.63780010485937,
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"formula_full": "Li2 Ti3 Fe1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-98867",
"created_at": "2022-09-04T14:36:15.083782Z",
"updated_at": "2022-09-04T14:36:15.083810Z",
"structure_string": "Ce6 Al4 I4\n1.0\n4.140610 0.000062 0.806313\n1.490585 9.289071 3.378778\n0.027669 0.065459 10.895128\nCe Al I\n6 4 4\ndirect\n0.191383 0.040342 0.573240 Ce\n0.464988 0.373576 0.692773 Ce\n0.246360 0.316643 0.187003 Ce\n0.747912 0.684624 0.815884 Ce\n0.529843 0.626972 0.309708 Ce\n0.803322 0.961339 0.428389 Ce\n0.924229 0.614992 0.532892 Al\n0.070974 0.387040 0.467362 Al\n0.657775 0.280960 0.399873 Al\n0.337425 0.720308 0.601167 Al\n0.861658 0.330998 0.942038 I\n0.581137 0.020719 0.813345 I\n0.132478 0.669525 0.061861 I\n0.413520 0.980310 0.189030 I\n",
"nsites": 14,
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],
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"volume": 418.0076420744397,
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"formula_full": "Ce6 Al4 I4",
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"spacegroup": 12
},
{
"id": "jvasp-12629",
"created_at": "2022-09-04T14:36:34.522451Z",
"updated_at": "2022-09-04T14:36:34.522466Z",
"structure_string": "Ba1 Sr1 Fe4 O8\n1.0\n2.754992 -4.771786 -0.000000\n2.754992 4.771786 -0.000000\n0.000000 0.000000 8.106359\nBa Sr Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.769347 Fe\n0.666667 0.333333 0.230653 Fe\n0.333333 0.666667 0.230653 Fe\n0.333333 0.666667 0.769347 Fe\n0.334596 -0.000000 0.290550 O\n0.665403 0.665403 0.290550 O\n-0.000000 0.334596 0.290550 O\n0.665403 1.000000 0.709451 O\n1.000000 0.665403 0.709451 O\n0.334596 0.334596 0.709451 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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],
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"volume": 213.13615632436253,
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"formula_full": "Ba1 Sr1 Fe4 O8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-98011",
"created_at": "2022-09-04T14:36:11.572612Z",
"updated_at": "2022-09-04T14:36:11.572640Z",
"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n6.570765 0.000000 -2.134624\n0.000000 7.066268 0.000000\n-0.033853 0.000000 8.929054\nK Ce Ge Se\n2 2 2 8\ndirect\n0.248512 0.718208 0.938551 K\n0.751489 0.218208 0.061450 K\n0.732195 0.213034 0.555228 Ce\n0.267806 0.713035 0.444772 Ce\n0.716829 0.746383 0.315710 Ge\n0.283172 0.246383 0.684290 Ge\n0.917849 0.750958 0.144522 Se\n0.082152 0.250957 0.855478 Se\n0.492755 0.968883 0.719784 Se\n0.927575 0.805867 0.581424 Se\n0.072426 0.305867 0.418576 Se\n0.463459 0.991959 0.265963 Se\n0.536542 0.491959 0.734037 Se\n0.507246 0.468883 0.280216 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.55320682401795,
"density_atomic": 0.03381051507681705,
"volume": 414.07236678270596,
"volume_molar": 17.811443411370025,
"formula_full": "K2 Ce2 Ge2 Se8",
"formula_reduced": "KCeGeSe4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-91214",
"created_at": "2022-09-04T14:36:10.360747Z",
"updated_at": "2022-09-04T14:36:10.360771Z",
"structure_string": "Nd6 Au8\n1.0\n7.547584 0.016075 -3.363913\n-5.186919 5.482896 -3.363915\n0.006900 0.016077 8.263286\nNd Au\n6 8\ndirect\n0.271905 0.399318 0.015927 Nd\n0.015928 0.271905 0.399317 Nd\n0.399317 0.015928 0.271905 Nd\n0.728096 0.600684 0.984074 Nd\n0.984073 0.728097 0.600684 Nd\n0.600684 0.984074 0.728096 Nd\n0.438022 0.766428 0.927310 Au\n0.927310 0.438022 0.766428 Au\n0.766427 0.927311 0.438022 Au\n0.561979 0.233574 0.072691 Au\n0.072691 0.561980 0.233573 Au\n0.233573 0.072691 0.561980 Au\n0.500000 0.500001 0.500001 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 14,
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"elements": [
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],
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"volume": 343.4609927720764,
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"formula_full": "Nd6 Au8",
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"spacegroup": 148
}
]
}