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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=409",
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"results": [
{
"id": "jvasp-43549",
"created_at": "2022-09-04T14:36:02.267251Z",
"updated_at": "2022-09-04T14:36:02.267271Z",
"structure_string": "Li2 Mn2 F8\n1.0\n3.164626 0.000218 0.001475\n-0.000385 6.311414 0.001598\n-0.445914 -0.002979 6.594584\nLi Mn F\n2 2 8\ndirect\n0.500191 0.772796 0.748095 Li\n0.499808 0.272940 0.248134 Li\n-0.000004 0.772930 0.248119 Mn\n-0.000000 0.272807 0.748114 Mn\n-0.000040 0.481276 0.248249 F\n-0.000068 0.064574 0.248039 F\n0.537474 0.272698 0.552036 F\n0.462549 0.773031 0.444183 F\n0.462497 0.272937 0.944213 F\n0.537498 0.772794 0.052030 F\n0.000034 0.564455 0.747994 F\n0.000061 0.981160 0.748209 F\n",
"nsites": 12,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4762182676203626,
"density_atomic": 0.09110265687789305,
"volume": 131.71953937725297,
"volume_molar": 6.610280058101502,
"formula_full": "Li2 Mn2 F8",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
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"spacegroup": 12
},
{
"id": "jvasp-42811",
"created_at": "2022-09-04T14:36:02.307523Z",
"updated_at": "2022-09-04T14:36:02.307550Z",
"structure_string": "Li4 Co1 O2 F2\n1.0\n0.000000 0.000000 3.706071\n3.919240 -3.343982 1.853036\n3.627707 3.056439 -1.853036\nLi Co O F\n4 1 2 2\ndirect\n0.380497 0.468571 0.229565 Li\n0.190566 0.157608 0.538741 Li\n0.809435 0.842392 0.461260 Li\n0.619503 0.531428 0.770436 Li\n0.000000 0.000000 0.000000 Co\n0.730877 0.182616 0.644371 O\n0.269123 0.817384 0.355630 O\n0.902270 0.379812 0.184352 F\n0.097731 0.620188 0.815649 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.9119835018757274,
"density_atomic": 0.10072407251401784,
"volume": 89.35301934646719,
"volume_molar": 5.978849553726985,
"formula_full": "Li4 Co1 O2 F2",
"formula_reduced": "Li4Co(OF)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.1483453849999998,
"spacegroup": 12
},
{
"id": "jvasp-85385",
"created_at": "2022-09-04T14:36:02.316827Z",
"updated_at": "2022-09-04T14:36:02.316845Z",
"structure_string": "Ce3 In3 Ru2\n1.0\n4.650901 -0.000000 -1.360731\n-0.177700 4.906420 -0.607370\n-0.041389 0.018605 8.487161\nCe In Ru\n3 3 2\ndirect\n0.828059 0.421968 0.656117 Ce\n0.171941 0.578031 0.343883 Ce\n0.000000 0.000000 0.000000 Ce\n0.369431 0.950860 0.738862 In\n0.500000 0.500000 0.000000 In\n0.630568 0.049139 0.261138 In\n0.789690 0.869988 0.579380 Ru\n0.210310 0.130011 0.420620 Ru\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"In",
"Ru"
],
"chemical_system": "Ce-In-Ru",
"density": 8.299983813537354,
"density_atomic": 0.041354017798889135,
"volume": 193.45157800398533,
"volume_molar": 14.562407912301493,
"formula_full": "Ce3 In3 Ru2",
"formula_reduced": "Ce3In3Ru2",
"formula_anonymous": "A2B3C3",
"energy_above_hull": 1.99020592625,
"spacegroup": 12
},
{
"id": "jvasp-5365",
"created_at": "2022-09-04T14:36:01.963813Z",
"updated_at": "2022-09-04T14:36:01.963836Z",
"structure_string": "Cr2 Cl6\n1.0\n5.903550 0.001421 -0.948617\n-3.178964 4.974544 -0.948617\n-0.010562 -0.019290 6.067722\nCr Cl\n2 6\ndirect\n0.166550 0.833450 -0.000001 Cr\n0.833450 0.166549 -0.000001 Cr\n0.072361 0.425000 0.768796 Cl\n0.575000 0.927639 0.231202 Cl\n0.778335 0.778334 0.766078 Cl\n0.221665 0.221665 0.233921 Cl\n0.425000 0.072360 0.768796 Cl\n0.927640 0.574999 0.231202 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"Cl"
],
"chemical_system": "Cl-Cr",
"density": 2.9544652882595352,
"density_atomic": 0.044942552131460256,
"volume": 178.00502242505976,
"volume_molar": 13.399641262883332,
"formula_full": "Cr2 Cl6",
"formula_reduced": "CrCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.981237400625,
"spacegroup": 12
},
{
"id": "jvasp-48324",
"created_at": "2022-09-04T14:36:02.044531Z",
"updated_at": "2022-09-04T14:36:02.044553Z",
"structure_string": "Li4 Mn7 O2 F14\n1.0\n0.000000 -4.492220 -4.492220\n-4.294634 -0.199834 -4.292386\n8.965707 4.468017 -4.468017\nLi Mn O F\n4 7 2 14\ndirect\n0.634722 0.730557 0.100697 Li\n0.973617 0.052764 0.015518 Li\n0.151383 0.697236 0.609483 Li\n0.490278 0.019444 0.524304 Li\n0.562500 0.375001 0.812501 Mn\n0.847892 0.304215 0.546912 Mn\n0.562500 0.875001 0.812501 Mn\n0.062500 0.375001 0.812501 Mn\n0.562500 0.375000 0.312500 Mn\n0.277107 0.445786 0.078088 Mn\n0.062500 0.375000 0.312500 Mn\n0.424495 0.151008 0.721860 O\n0.700504 0.598993 0.903141 O\n0.194647 0.139876 0.439081 F\n0.169172 0.661657 0.948894 F\n0.955828 0.088344 0.676107 F\n0.939133 0.596085 0.669632 F\n0.464782 0.596085 0.669632 F\n0.665479 0.139876 0.439081 F\n0.930353 0.610125 0.185919 F\n0.198841 0.602318 0.426008 F\n0.426588 0.146827 0.184515 F\n0.698412 0.603174 0.440486 F\n0.459521 0.610125 0.185919 F\n0.185867 0.153916 0.955369 F\n0.926158 0.147682 0.198992 F\n0.660218 0.153916 0.955369 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.497597459501257,
"density_atomic": 0.08006423230097144,
"volume": 337.2292373766057,
"volume_molar": 7.521636799516195,
"formula_full": "Li4 Mn7 O2 F14",
"formula_reduced": "Li4Mn7(OF7)2",
"formula_anonymous": "A2B4C7D14",
"energy_above_hull": 1.5816082090613028,
"spacegroup": 12
},
{
"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": [
"Eu",
"C",
"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-88425",
"created_at": "2022-09-04T14:36:02.984206Z",
"updated_at": "2022-09-04T14:36:02.984233Z",
"structure_string": "K2 Cd1 N12\n1.0\n3.794396 0.000000 0.000000\n-1.897198 7.205228 -0.334223\n0.000000 0.011031 8.638809\nK Cd N\n2 1 12\ndirect\n0.345231 0.690460 0.829933 K\n0.654770 0.309540 0.170068 K\n-0.000000 -0.000000 0.500000 Cd\n0.398309 0.796617 0.484878 N\n0.601691 0.203383 0.515123 N\n0.324135 0.648269 0.415577 N\n0.675866 0.351731 0.584423 N\n0.251313 0.502628 0.351534 N\n0.748687 0.497373 0.648467 N\n0.996637 0.993273 0.773944 N\n0.003364 0.006728 0.226056 N\n0.069554 0.139107 0.845824 N\n0.930446 0.860893 0.154176 N\n0.140360 0.280719 0.918852 N\n0.859641 0.719281 0.081148 N\n",
"nsites": 15,
"nelements": 3,
"elements": [
"K",
"Cd",
"N"
],
"chemical_system": "Cd-K-N",
"density": 2.521714804188277,
"density_atomic": 0.06350695386789763,
"volume": 236.19460683316456,
"volume_molar": 9.482647794014499,
"formula_full": "K2 Cd1 N12",
"formula_reduced": "K2CdN12",
"formula_anonymous": "AB2C12",
"energy_above_hull": 4.81848365,
"spacegroup": 12
},
{
"id": "jvasp-85304",
"created_at": "2022-09-04T14:36:02.759118Z",
"updated_at": "2022-09-04T14:36:02.759134Z",
"structure_string": "Ce3 As6 Pd9\n1.0\n4.141426 -0.000000 0.000000\n-2.070712 7.973242 -2.559440\n0.000000 0.049173 10.060548\nCe As Pd\n3 6 9\ndirect\n0.156021 0.312039 0.703852 Ce\n0.843981 0.687960 0.296148 Ce\n0.000000 0.000000 0.000000 Ce\n0.538826 0.077650 0.796095 As\n0.197267 0.394532 0.130855 As\n0.461175 0.922349 0.203905 As\n0.636758 0.273515 0.460116 As\n0.802735 0.605467 0.869145 As\n0.363243 0.726485 0.539884 As\n0.500000 -0.000000 0.500000 Pd\n0.038465 0.076931 0.333245 Pd\n0.319050 0.638099 0.030866 Pd\n0.680951 0.361900 0.969134 Pd\n0.782206 0.564410 0.606066 Pd\n0.373799 0.747598 0.793084 Pd\n0.961536 0.923069 0.666755 Pd\n0.217795 0.435590 0.393934 Pd\n0.626202 0.252401 0.206916 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ce",
"As",
"Pd"
],
"chemical_system": "As-Ce-Pd",
"density": 9.121296715160323,
"density_atomic": 0.054098491398239225,
"volume": 332.72646860880593,
"volume_molar": 11.131809047444172,
"formula_full": "Ce3 As6 Pd9",
"formula_reduced": "CeAs2Pd3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.0570726833333333,
"spacegroup": 12
},
{
"id": "jvasp-48411",
"created_at": "2022-09-04T14:36:02.757140Z",
"updated_at": "2022-09-04T14:36:02.757159Z",
"structure_string": "Li3 Ti1 V2 O6\n1.0\n2.902388 0.001945 -0.000098\n-0.003836 5.937395 -0.068112\n-1.450072 -1.553351 6.277763\nLi Ti V O\n3 1 2 6\ndirect\n0.331349 0.166728 0.666660 Li\n0.000064 0.495426 0.004117 Li\n0.662613 0.837965 0.329174 Li\n0.331329 0.666720 0.666656 Ti\n0.665675 0.336314 0.335346 V\n0.996968 0.997091 0.997949 V\n0.493732 0.753506 0.991470 O\n0.160258 0.093814 0.324504 O\n0.168916 0.579904 0.341833 O\n0.829677 0.425097 0.663343 O\n0.502387 0.239597 0.008791 O\n0.832975 0.908341 0.669952 O\n",
"nsites": 12,
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"elements": [
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"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 4.10336366601317,
"density_atomic": 0.11124022604878375,
"volume": 107.87464594630966,
"volume_molar": 5.413635852698668,
"formula_full": "Li3 Ti1 V2 O6",
"formula_reduced": "Li3TiV2O6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.7430514777777777,
"spacegroup": 12
},
{
"id": "jvasp-44512",
"created_at": "2022-09-04T14:36:03.047714Z",
"updated_at": "2022-09-04T14:36:03.047739Z",
"structure_string": "Li4 Mn5 Nb1 O12\n1.0\n5.049160 0.210842 -0.447182\n-2.353135 4.472274 -0.447182\n-0.860487 -1.494704 10.359292\nLi Mn Nb O\n4 5 1 12\ndirect\n0.292270 0.638332 0.730561 Li\n0.361669 0.707730 0.269440 Li\n0.638332 0.292270 0.730560 Li\n0.707730 0.361668 0.269440 Li\n0.164819 0.835181 0.500000 Mn\n0.335490 0.664510 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.664511 0.335489 0.000000 Mn\n0.835181 0.164819 0.500000 Mn\n0.000000 0.000000 0.000000 Nb\n0.857214 0.515285 0.610339 O\n0.484715 0.142786 0.389661 O\n0.764744 0.764744 0.401654 O\n0.596997 0.596997 0.894063 O\n0.403003 0.403003 0.105937 O\n0.109767 0.758108 0.112322 O\n0.515286 0.857214 0.610339 O\n0.142786 0.484715 0.389661 O\n0.241892 0.890234 0.887678 O\n0.758109 0.109766 0.112322 O\n0.235256 0.235256 0.598346 O\n0.890234 0.241892 0.887678 O\n",
"nsites": 22,
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"elements": [
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"Mn",
"Nb",
"O"
],
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"density": 4.195341635566229,
"density_atomic": 0.0946327421455552,
"volume": 232.47767634337032,
"volume_molar": 6.363696774988627,
"formula_full": "Li4 Mn5 Nb1 O12",
"formula_reduced": "Li4Mn5NbO12",
"formula_anonymous": "AB4C5D12",
"energy_above_hull": 3.279753073040752,
"spacegroup": 12
},
{
"id": "jvasp-91860",
"created_at": "2022-09-04T14:36:02.927643Z",
"updated_at": "2022-09-04T14:36:02.927672Z",
"structure_string": "K2 Fe2 O4\n1.0\n6.421028 -0.281049 0.310108\n-5.480494 3.357496 -0.310108\n-4.315038 1.319197 6.056693\nK Fe O\n2 2 4\ndirect\n0.178602 0.821402 0.727252 K\n0.821400 0.178600 0.272747 K\n0.053629 0.946374 0.210313 Fe\n0.946373 0.053628 0.789686 Fe\n0.121032 0.878971 0.037139 O\n0.416099 0.583904 0.631592 O\n0.583903 0.416098 0.368407 O\n0.878970 0.121032 0.962860 O\n",
"nsites": 8,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 3.352666381257986,
"density_atomic": 0.06362027688602201,
"volume": 125.74607328937417,
"volume_molar": 9.465756917073593,
"formula_full": "K2 Fe2 O4",
"formula_reduced": "KFeO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.4649701249999998,
"spacegroup": 12
},
{
"id": "jvasp-94842",
"created_at": "2022-09-04T14:36:03.152565Z",
"updated_at": "2022-09-04T14:36:03.152590Z",
"structure_string": "Cd1 Pb2 Cl2 O2\n1.0\n0.000000 -3.875730 0.000000\n5.215121 -1.937865 -3.318093\n5.221716 -1.937865 4.295976\nCd Pb Cl O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.186548 0.383257 0.243644 Pb\n0.813449 0.616743 0.756357 Pb\n0.436142 0.823141 0.304571 Cl\n0.563855 0.176858 0.695430 Cl\n0.193256 0.683471 0.930013 O\n0.806741 0.316528 0.069988 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Cd",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O-Pb",
"density": 6.790780711153135,
"density_atomic": 0.04545943762073729,
"volume": 153.9834271246418,
"volume_molar": 13.247283897882784,
"formula_full": "Cd1 Pb2 Cl2 O2",
"formula_reduced": "CdPb2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.4053837892857141,
"spacegroup": 12
}
]
}