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{
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"results": [
{
"id": "jvasp-12712",
"created_at": "2022-09-04T14:38:14.749412Z",
"updated_at": "2022-09-04T14:38:14.749437Z",
"structure_string": "Li2 V2 P2 O8 F2\n1.0\n5.174304 -0.020492 0.001662\n-0.740951 5.278286 0.009173\n-2.347359 -2.449414 6.431068\nLi V P O F\n2 2 2 8 2\ndirect\n0.264712 0.616831 0.190076 Li\n0.735287 0.383170 0.809923 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.320211 0.637742 0.763354 P\n0.679788 0.362260 0.236645 P\n0.313048 0.336805 0.659621 O\n0.686951 0.663197 0.340378 O\n0.370092 0.239610 0.078941 O\n0.754333 0.221741 0.395774 O\n0.629907 0.760392 0.921059 O\n0.245666 0.778261 0.604225 O\n0.120160 0.657367 0.886084 O\n0.879839 0.342635 0.113915 O\n0.134635 0.932841 0.266265 F\n0.865364 0.067161 0.733734 F\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.09107235101389798,
"volume": 175.68449504019438,
"volume_molar": 6.612479740509828,
"formula_full": "Li2 V2 P2 O8 F2",
"formula_reduced": "LiVPO4F",
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{
"id": "jvasp-44556",
"created_at": "2022-09-04T14:38:15.159908Z",
"updated_at": "2022-09-04T14:38:15.159936Z",
"structure_string": "K2 Ti2 P2 C2 O14\n1.0\n0.000000 5.216988 -0.438990\n6.358962 0.000000 0.000000\n0.000000 0.595946 -9.287602\nK Ti P C O\n2 2 2 2 14\ndirect\n0.907024 0.639664 0.153676 K\n0.092977 0.139664 0.846324 K\n0.264268 0.231270 0.338056 Ti\n0.735733 0.731270 0.661944 Ti\n0.296107 0.734411 0.439144 P\n0.703894 0.234411 0.560856 P\n0.473903 0.239125 0.084428 C\n0.526098 0.739125 0.915572 C\n0.399093 0.746625 0.803245 O\n0.735077 0.427834 0.656272 O\n0.738651 0.041246 0.654633 O\n0.088844 0.738302 0.575097 O\n0.434762 0.233213 0.511820 O\n0.565239 0.733213 0.488179 O\n0.600908 0.246625 0.196755 O\n0.261350 0.541245 0.345367 O\n0.264924 0.927834 0.343727 O\n0.783067 0.738142 0.869774 O\n0.216935 0.238142 0.130226 O\n0.429744 0.732313 0.044964 O\n0.911157 0.238303 0.424902 O\n0.570256 0.232313 -0.044964 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Ti",
"P",
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],
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"density": 2.6220340818507446,
"density_atomic": 0.0717900506737431,
"volume": 306.44914989656644,
"volume_molar": 8.38854507481574,
"formula_full": "K2 Ti2 P2 C2 O14",
"formula_reduced": "KTiPCO7",
"formula_anonymous": "ABCDE7",
"energy_above_hull": 2.9529360303030296,
"spacegroup": 4
},
{
"id": "jvasp-46642",
"created_at": "2022-09-04T14:38:15.901369Z",
"updated_at": "2022-09-04T14:38:15.901389Z",
"structure_string": "Li4 V2 Cr3 Fe3 O16\n1.0\n5.693578 -0.012893 0.000850\n-2.857894 4.950010 0.000064\n0.001146 0.000523 9.311598\nLi V Cr Fe O\n4 2 3 3 16\ndirect\n0.343996 0.672007 0.891123 Li\n0.990189 0.995108 0.995884 Li\n0.987206 0.993618 0.494398 Li\n0.675571 0.337795 0.396464 Li\n0.335948 0.667986 0.497635 V\n0.673219 0.336622 0.993200 V\n0.179411 0.833294 0.214562 Cr\n0.179414 0.346137 0.214565 Cr\n0.336730 0.168375 0.714441 Cr\n0.829950 0.177968 0.714836 Fe\n0.647821 0.823919 0.212842 Fe\n0.829948 0.651999 0.714834 Fe\n0.339166 0.169600 0.095463 O\n0.826352 0.661442 0.099901 O\n0.668663 0.334342 0.603855 O\n0.520969 0.042426 0.840061 O\n0.520967 0.478563 0.840056 O\n0.659600 0.829809 0.601535 O\n0.486823 0.523127 0.344276 O\n0.045706 0.522861 0.341194 O\n0.165230 0.336705 0.595829 O\n0.986883 0.993448 0.807217 O\n0.992419 0.996219 0.304348 O\n0.332906 0.666466 0.097193 O\n0.966532 0.483275 0.842115 O\n0.165233 0.828543 0.595831 O\n0.486822 0.963712 0.344272 O\n0.826355 0.164937 0.099904 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"V",
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],
"chemical_system": "Cr-Fe-Li-O-V",
"density": 4.493102922447296,
"density_atomic": 0.10683428328866491,
"volume": 262.08815314784624,
"volume_molar": 5.636899106374169,
"formula_full": "Li4 V2 Cr3 Fe3 O16",
"formula_reduced": "Li4V2Cr3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-12690",
"created_at": "2022-09-04T14:38:16.119891Z",
"updated_at": "2022-09-04T14:38:16.119926Z",
"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n5.220306 0.017495 0.005720\n-0.388278 5.504658 0.025762\n-2.183429 -2.415443 6.721596\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.114688 0.534899 0.094629 Li\n0.525927 0.215439 0.853473 Li\n0.500812 0.882835 0.467193 Li\n0.753234 0.443261 0.643911 Li\n-0.001742 0.004513 0.022302 Cr\n0.008026 0.994491 0.509804 Cr\n0.641127 0.330265 0.252954 P\n0.365509 0.682960 0.795756 P\n0.349472 0.262986 0.096096 O\n0.685376 0.596591 0.411292 O\n0.639583 0.788167 0.963888 O\n0.836254 0.321433 0.127861 O\n0.692244 0.134063 0.365567 O\n0.376670 0.407307 0.672300 O\n0.322794 0.870637 0.672025 O\n0.120757 0.675949 0.877056 O\n0.838127 0.133758 0.723798 F\n0.159027 0.852079 0.291510 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"O",
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],
"chemical_system": "Cr-F-Li-O-P",
"density": 3.0852426656664576,
"density_atomic": 0.09297741197786327,
"volume": 193.59540792860065,
"volume_molar": 6.47699331686474,
"formula_full": "Li4 Cr2 P2 O8 F2",
"formula_reduced": "Li2CrPO4F",
"formula_anonymous": "ABCD2E4",
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"spacegroup": 1
},
{
"id": "jvasp-117289",
"created_at": "2022-09-04T14:38:26.249680Z",
"updated_at": "2022-09-04T14:38:26.249706Z",
"structure_string": "Li4 Co1 Sn3 P4 O16\n1.0\n6.834042 -0.000000 0.000000\n0.000000 4.769405 0.105485\n0.000000 0.011612 10.731037\nLi Co Sn P O\n4 1 3 4 16\ndirect\n0.277885 0.950278 0.003458 Li\n0.722115 0.950278 0.003458 Li\n0.765330 0.505249 0.485628 Li\n0.234670 0.505249 0.485628 Li\n-0.000000 0.042654 0.270457 Co\n-0.000000 0.450251 0.782029 Sn\n0.500000 0.557110 0.217837 Sn\n0.500000 0.920228 0.703241 Sn\n-0.000000 0.924786 0.557578 P\n-0.000000 0.621595 0.101641 P\n0.500000 0.365232 0.928082 P\n0.500000 0.110955 0.419709 P\n0.820300 0.794542 0.628891 O\n0.500000 0.789904 0.433032 O\n0.500000 0.683041 0.946999 O\n0.178931 0.767542 0.163389 O\n0.821069 0.767542 0.163389 O\n-0.000000 0.719312 0.960961 O\n0.500000 0.207400 0.057390 O\n0.315753 0.232378 0.349811 O\n0.317035 0.257372 0.855001 O\n-0.000000 0.301402 0.118530 O\n-0.000000 0.245761 0.553478 O\n0.684246 0.232378 0.349811 O\n0.179700 0.794542 0.628891 O\n0.500000 0.246892 0.552929 O\n0.682965 0.257372 0.855001 O\n-0.000000 0.798735 0.423744 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"P",
"O"
],
"chemical_system": "Co-Li-O-P-Sn",
"density": 3.90592701852546,
"density_atomic": 0.08005434100704983,
"volume": 349.7624194737201,
"volume_molar": 7.522566152246098,
"formula_full": "Li4 Co1 Sn3 P4 O16",
"formula_reduced": "Li4CoSn3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy_above_hull": 2.5742147857142856,
"spacegroup": 6
},
{
"id": "jvasp-9493",
"created_at": "2022-09-04T14:38:31.182009Z",
"updated_at": "2022-09-04T14:38:31.182031Z",
"structure_string": "Sr3 Fe2 Cu2 S2 O5\n1.0\n3.891184 -0.000000 -0.000000\n-0.000000 3.891184 -0.000000\n-1.945592 -1.945592 13.247603\nSr Fe Cu S O\n3 2 2 2 5\ndirect\n0.499999 0.499999 0.000000 Sr\n0.640332 0.640332 0.280665 Sr\n0.359668 0.359668 0.719335 Sr\n0.072050 0.072050 0.144100 Fe\n0.927949 0.927949 0.855900 Fe\n0.250000 0.749999 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n0.195392 0.195392 0.390783 S\n0.804608 0.804608 0.609217 S\n0.079372 0.579372 0.158745 O\n0.579372 0.079372 0.158745 O\n0.920627 0.420627 0.841255 O\n0.420627 0.920627 0.841255 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Cu-Fe-O-S-Sr",
"density": 5.345956869399473,
"density_atomic": 0.06979546352604944,
"volume": 200.5861024875183,
"volume_molar": 8.628269597711583,
"formula_full": "Sr3 Fe2 Cu2 S2 O5",
"formula_reduced": "Sr3Fe2Cu2S2O5",
"formula_anonymous": "A2B2C2D3E5",
"energy_above_hull": 1.649435595,
"spacegroup": 139
},
{
"id": "jvasp-119368",
"created_at": "2022-09-04T14:38:31.577303Z",
"updated_at": "2022-09-04T14:38:31.577326Z",
"structure_string": "Li2 Mn4 P4 H2 O16\n1.0\n5.100326 0.051778 0.818702\n-2.535408 7.941347 0.721813\n-0.370757 -0.123159 8.571202\nLi Mn P H O\n2 4 4 2 16\ndirect\n0.632604 0.318622 0.171503 Li\n0.367396 0.681378 0.828496 Li\n0.760806 0.413099 0.780684 Mn\n0.239193 0.586901 0.219315 Mn\n0.296576 0.110585 0.609656 Mn\n0.703425 0.889416 0.390344 Mn\n0.142893 0.739801 0.562335 P\n0.857108 0.260201 0.437664 P\n0.850327 0.738806 0.061388 P\n0.149673 0.261194 0.938612 P\n0.864222 0.924284 0.864243 H\n0.135777 0.075715 0.135755 H\n0.695874 0.261776 0.604417 O\n0.338589 0.876045 0.641397 O\n0.661411 0.123955 0.358602 O\n0.244131 0.195130 0.098561 O\n0.755869 0.804870 0.901438 O\n0.304125 0.738225 0.395583 O\n0.883060 0.307227 0.979410 O\n0.891432 0.879968 0.168025 O\n0.127048 0.222731 0.453593 O\n0.872953 0.777271 0.546406 O\n0.615170 0.582277 0.131245 O\n0.384830 0.417723 0.868754 O\n0.898334 0.425320 0.330459 O\n0.108568 0.120032 0.831974 O\n0.116940 0.692773 0.020590 O\n0.101665 0.574681 0.669541 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.908757791680823,
"density_atomic": 0.07968257912433226,
"volume": 351.3942483752987,
"volume_molar": 7.557662949894465,
"formula_full": "Li2 Mn4 P4 H2 O16",
"formula_reduced": "LiMn2P2HO8",
"formula_anonymous": "ABC2D2E8",
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"spacegroup": 2
},
{
"id": "jvasp-119375",
"created_at": "2022-09-04T14:38:31.895468Z",
"updated_at": "2022-09-04T14:38:31.895494Z",
"structure_string": "Li6 Mn2 P4 H2 O16\n1.0\n8.330685 0.000000 0.000000\n-0.000000 4.871343 1.192755\n-0.000000 0.087209 7.525702\nLi Mn P H O\n6 2 4 2 16\ndirect\n0.809753 0.065412 0.692441 Li\n0.655477 0.141391 0.377725 Li\n0.155476 0.858608 0.622275 Li\n0.309752 0.934587 0.307559 Li\n0.831758 0.605765 0.970944 Li\n0.331758 0.394235 0.029056 Li\n0.503220 0.761697 0.737859 Mn\n0.003220 0.238303 0.262141 Mn\n0.365640 0.375251 0.464308 P\n0.865640 0.624749 0.535692 P\n0.631859 0.121712 0.029948 P\n0.131858 0.878287 0.970052 P\n0.487431 0.680955 0.225981 H\n0.987432 0.319044 0.774019 H\n0.335479 0.630006 0.539133 O\n0.835479 0.369994 0.460867 O\n0.426469 0.490716 0.255710 O\n0.035125 0.635961 0.088366 O\n0.280292 0.765278 0.886323 O\n0.926469 0.509284 0.744291 O\n0.682342 0.920147 0.912286 O\n0.495122 0.180521 0.566257 O\n0.714865 0.791023 0.557996 O\n0.995122 0.819479 0.433744 O\n0.528701 0.968073 0.196909 O\n0.182342 0.079853 0.087715 O\n0.780292 0.234721 0.113677 O\n0.214865 0.208977 0.442004 O\n0.028701 0.031927 0.803091 O\n0.535125 0.364039 0.911634 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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],
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"density": 2.9085647924642473,
"density_atomic": 0.09850966045806203,
"volume": 304.53866007153414,
"volume_molar": 6.113248926041901,
"formula_full": "Li6 Mn2 P4 H2 O16",
"formula_reduced": "Li3MnP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 2.679279749425288,
"spacegroup": 4
},
{
"id": "jvasp-54561",
"created_at": "2022-09-04T14:38:36.666497Z",
"updated_at": "2022-09-04T14:38:36.666516Z",
"structure_string": "Ca2 Sm2 Cu2 Cl2 O6\n1.0\n3.907934 0.000000 0.000000\n0.000000 3.907934 0.000000\n0.000000 0.000000 13.432649\nCa Sm Cu Cl O\n2 2 2 2 6\ndirect\n0.499999 0.000000 0.159234 Ca\n0.000000 0.499999 0.840766 Ca\n0.499999 0.000000 0.409923 Sm\n0.000000 0.499999 0.590077 Sm\n0.499999 0.000000 0.722136 Cu\n0.000000 0.499999 0.277864 Cu\n0.499999 0.000000 0.927059 Cl\n0.000000 0.499999 0.072941 Cl\n0.499999 0.499999 0.726366 O\n0.499999 0.499999 0.273634 O\n0.000000 0.000000 0.726366 O\n0.499999 0.499999 0.500000 O\n0.000000 0.000000 0.273634 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"Cu",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Cu-O-Sm",
"density": 5.462775717455338,
"density_atomic": 0.06824517129670028,
"volume": 205.14271902306606,
"volume_molar": 8.824273784614524,
"formula_full": "Ca2 Sm2 Cu2 Cl2 O6",
"formula_reduced": "CaSmCuClO3",
"formula_anonymous": "ABCDE3",
"energy_above_hull": 0.9386649017857144,
"spacegroup": 129
},
{
"id": "jvasp-116646",
"created_at": "2022-09-04T14:38:43.642718Z",
"updated_at": "2022-09-04T14:38:43.642747Z",
"structure_string": "Sr2 La2 Mg2 Ru2 O12\n1.0\n5.609583 0.000000 0.000000\n-0.000000 4.567475 3.230451\n-0.000000 -0.004936 9.673815\nSr La Mg Ru O\n2 2 2 2 12\ndirect\n0.222434 0.245558 0.250187 Sr\n0.777566 0.245558 0.750187 Sr\n0.284808 0.756288 0.750925 La\n0.715191 0.756288 0.250925 La\n0.753299 0.499945 0.000491 Mg\n0.246700 0.499945 0.500492 Mg\n0.750905 -0.000142 0.500174 Ru\n0.249095 -0.000142 0.000174 Ru\n0.240381 0.319357 0.755809 O\n0.759618 0.319358 0.255809 O\n0.522228 0.818561 0.965566 O\n0.477772 0.818562 0.465565 O\n0.968114 0.167369 0.038037 O\n0.042461 0.757855 0.962026 O\n0.466435 0.239133 0.032735 O\n0.533565 0.239132 0.532736 O\n0.734636 0.696076 0.744052 O\n0.957539 0.757856 0.462026 O\n0.031886 0.167369 0.538037 O\n0.265363 0.696076 0.244052 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "La-Mg-O-Ru-Sr",
"density": 5.999235150325747,
"density_atomic": 0.08066195805317093,
"volume": 247.94835735101242,
"volume_molar": 7.465899545892888,
"formula_full": "Sr2 La2 Mg2 Ru2 O12",
"formula_reduced": "SrLaMgRuO6",
"formula_anonymous": "ABCDE6",
"energy_above_hull": 2.058627186,
"spacegroup": 7
},
{
"id": "jvasp-112853",
"created_at": "2022-09-04T14:38:43.839901Z",
"updated_at": "2022-09-04T14:38:43.839923Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n8.242590 0.000000 0.000000\n-0.000000 4.591828 1.191482\n-0.000000 0.022659 7.548485\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.637517 0.137055 0.401978 Li\n0.137517 0.862946 0.598022 Li\n0.861094 0.648145 0.902311 Li\n0.361094 0.351856 0.097688 Li\n-0.001099 0.247655 0.246392 Mn\n0.498901 0.752345 0.753608 Mn\n0.855399 0.619549 0.504890 P\n0.355399 0.380452 0.495109 P\n0.641581 0.122663 0.010766 P\n0.141581 0.877338 0.989233 P\n0.490941 0.727097 0.260766 H\n0.990941 0.272904 0.739233 H\n0.335609 0.618598 0.601839 O\n0.835609 0.381402 0.398160 O\n0.445545 0.506397 0.306963 O\n0.026447 0.633447 0.099274 O\n0.307477 0.758147 0.956200 O\n0.945545 0.493604 0.693036 O\n0.662347 0.886724 0.899895 O\n0.807477 0.241853 0.043799 O\n0.692600 0.738326 0.545435 O\n0.973246 0.861723 0.402745 O\n0.551393 0.002158 0.193894 O\n0.162347 0.113276 0.100104 O\n0.192600 0.261674 0.454564 O\n0.473246 0.138277 0.597254 O\n0.051393 -0.002158 0.806105 O\n0.526447 0.366553 0.900725 O\n",
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"elements": [
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],
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"volume": 285.47672215582605,
"volume_molar": 6.139932159020697,
"formula_full": "Li4 Mn2 P4 H2 O16",
"formula_reduced": "Li2MnP2HO8",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.795871874384237,
"spacegroup": 4
},
{
"id": "jvasp-116659",
"created_at": "2022-09-04T14:38:44.679609Z",
"updated_at": "2022-09-04T14:38:44.679638Z",
"structure_string": "Sm2 Ga2 Fe12 Co3 C1\n1.0\n6.395578 0.009216 0.807797\n0.704088 6.356710 0.807797\n-0.008816 -0.007905 6.434403\nSm Ga Fe Co C\n2 2 12 3 1\ndirect\n0.656411 0.656411 0.639834 Sm\n0.343589 0.343589 0.360167 Sm\n0.894882 0.894882 0.897453 Ga\n0.105118 0.105118 0.102548 Ga\n0.714656 0.285345 0.000000 Fe\n0.000983 0.707551 0.290056 Fe\n0.292448 0.999016 0.709944 Fe\n0.999017 0.292448 0.709944 Fe\n0.707552 0.000983 0.290056 Fe\n0.285345 0.714656 0.000000 Fe\n0.154290 0.660278 0.657224 Fe\n0.660278 0.154290 0.657224 Fe\n0.654866 0.654866 0.152238 Fe\n0.845710 0.339722 0.342776 Fe\n0.339722 0.845710 0.342776 Fe\n0.345134 0.345134 0.847762 Fe\n-0.000000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sm",
"Ga",
"Fe",
"Co",
"C"
],
"chemical_system": "C-Co-Fe-Ga-Sm",
"density": 8.245378624675478,
"density_atomic": 0.07644401242256861,
"volume": 261.62938556186236,
"volume_molar": 7.877844934029234,
"formula_full": "Sm2 Ga2 Fe12 Co3 C1",
"formula_reduced": "Sm2Ga2Fe12Co3C",
"formula_anonymous": "AB2C2D3E12",
"energy_above_hull": 3.742527555,
"spacegroup": 12
}
]
}