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{
"id": "jvasp-112931",
"created_at": "2022-09-04T14:38:45.332325Z",
"updated_at": "2022-09-04T14:38:45.332355Z",
"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n6.418967 -0.058450 1.397892\n2.776737 5.787597 1.397892\n-0.002510 -0.001564 6.883566\nYb Mo Cl O\n2 2 2 8\ndirect\n0.720960 0.720960 0.138637 Yb\n0.279041 0.279042 0.861363 Yb\n0.647032 0.647032 0.720259 Mo\n0.352969 0.352969 0.279741 Mo\n0.022889 0.022889 0.132856 Cl\n0.977111 0.977112 0.867144 Cl\n0.495503 0.890916 0.853246 O\n0.514614 0.514614 0.250190 O\n0.890915 0.495504 0.853246 O\n0.485386 0.485387 0.749810 O\n0.504497 0.109085 0.146753 O\n0.109086 0.504497 0.146753 O\n0.727970 0.727970 0.466147 O\n0.272030 0.272031 0.533853 O\n",
"nsites": 14,
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"density_atomic": 0.05450166850470755,
"volume": 256.8728698423381,
"volume_molar": 11.049461282969423,
"formula_full": "Yb2 Mo2 Cl2 O8",
"formula_reduced": "YbMoClO4",
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{
"id": "jvasp-112480",
"created_at": "2022-09-04T14:38:40.454861Z",
"updated_at": "2022-09-04T14:38:40.454875Z",
"structure_string": "Na1 Co2 Mo2 O10\n1.0\n5.087119 -0.052150 2.161558\n1.919100 4.711534 2.161558\n-0.066720 -0.044371 7.840033\nNa Co Mo O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.570245 0.570244 0.237440 Mo\n0.429756 0.429756 0.762560 Mo\n0.179297 0.179297 0.419604 O\n0.820703 0.820702 0.580397 O\n0.199763 0.697577 0.259474 O\n0.697578 0.199763 0.259474 O\n0.800238 0.302423 0.740526 O\n0.302423 0.800237 0.740526 O\n0.723664 0.723663 0.012216 O\n0.276336 0.276336 0.987784 O\n0.660679 0.660678 0.408289 O\n0.339321 0.339321 0.591711 O\n",
"nsites": 15,
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"elements": [
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"Mo",
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],
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"density": 4.313421578638701,
"density_atomic": 0.07907786267046595,
"volume": 189.6864620950638,
"volume_molar": 7.615457166685858,
"formula_full": "Na1 Co2 Mo2 O10",
"formula_reduced": "NaCo2(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 3.363133173333333,
"spacegroup": 12
},
{
"id": "jvasp-117063",
"created_at": "2022-09-04T14:38:46.035202Z",
"updated_at": "2022-09-04T14:38:46.035220Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n5.030797 -0.028690 -2.874912\n-3.318999 9.521115 -0.060554\n-0.026101 0.028898 5.794263\nLi Mn V O\n4 2 6 16\ndirect\n0.122106 0.183137 0.061046 Li\n0.130653 0.695951 0.565298 Li\n0.877896 0.316867 0.438955 Li\n0.869357 0.804055 0.934708 Li\n0.499998 0.250001 0.749998 Mn\n0.499994 0.749990 0.249997 Mn\n-0.012944 -0.002161 0.493547 V\n0.012945 0.502163 0.006452 V\n0.504271 -0.002152 0.493591 V\n0.504289 -0.002160 0.010763 V\n0.495712 0.502162 0.489237 V\n0.495729 0.502155 0.006411 V\n0.262465 0.625014 0.899828 O\n0.737787 0.381792 0.644007 O\n0.737589 0.875008 0.137408 O\n0.737777 0.381784 0.093752 O\n0.737527 0.874983 0.600161 O\n0.262220 0.118214 0.406246 O\n0.262210 0.118206 0.855993 O\n0.264010 0.896079 0.632054 O\n0.711983 0.118214 0.856001 O\n0.725173 0.625014 0.362549 O\n0.735991 0.603924 0.867948 O\n0.744235 0.116378 0.372132 O\n0.274845 0.874983 0.137461 O\n0.255766 0.383625 0.127869 O\n0.262403 0.624989 0.362597 O\n0.288018 0.381785 0.644000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
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"density": 4.198710793108293,
"density_atomic": 0.10124512126478749,
"volume": 276.5565357640423,
"volume_molar": 5.9480799516751315,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.1812169886699504,
"spacegroup": 166
},
{
"id": "jvasp-116869",
"created_at": "2022-09-04T14:38:46.017553Z",
"updated_at": "2022-09-04T14:38:46.017580Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.817048 0.000142 2.476994\n-2.414046 5.568852 1.469493\n-0.011345 0.000543 5.417085\nLi Fe P O\n2 2 2 8\ndirect\n0.437095 0.249976 0.436971 Li\n0.187095 0.750021 0.186933 Li\n0.808247 0.249994 0.808198 Fe\n0.558253 0.750004 0.558195 Fe\n0.129492 0.250010 0.129512 P\n0.879488 0.749988 0.879526 P\n0.797735 0.090977 0.245908 O\n0.322551 0.103675 0.133980 O\n0.737769 0.603720 0.218889 O\n0.836728 0.590899 0.706931 O\n0.134052 0.396292 0.322587 O\n0.245822 0.409085 0.797819 O\n0.706788 0.909039 0.836874 O\n0.218886 0.896309 0.737666 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"P",
"O"
],
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"density": 3.6016757540417657,
"density_atomic": 0.09624184042295238,
"volume": 145.46687738383264,
"volume_molar": 6.257300082307863,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.440103571428572,
"spacegroup": 43
},
{
"id": "jvasp-119212",
"created_at": "2022-09-04T14:38:51.778771Z",
"updated_at": "2022-09-04T14:38:51.778805Z",
"structure_string": "Ba6 Ho4 Mo2 O18\n1.0\n6.045740 0.012579 0.039685\n3.052708 5.218438 0.039685\n0.015429 0.008871 14.764652\nBa Ho Mo O\n6 4 2 18\ndirect\n0.666828 0.665234 0.087465 Ba\n0.002023 -0.002023 0.750000 Ba\n0.334766 0.333172 0.412534 Ba\n0.333172 0.334766 0.912534 Ba\n0.665234 0.666828 0.587465 Ba\n-0.002022 0.002022 0.250000 Ba\n0.333937 0.331278 0.666735 Ho\n0.666063 0.668722 0.333264 Ho\n0.331278 0.333937 0.166735 Ho\n0.668722 0.666063 0.833264 Ho\n0.000000 -0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.806994 0.323050 0.935424 O\n0.854461 0.843912 0.924082 O\n0.843912 0.854461 0.424082 O\n0.482501 0.517499 0.750000 O\n0.145540 0.156089 0.075917 O\n0.434947 0.026711 0.262781 O\n0.109647 0.712007 0.582978 O\n0.193007 0.676951 0.064575 O\n0.676951 0.193007 0.564575 O\n0.565053 0.973289 0.737218 O\n0.712006 0.109647 0.082978 O\n0.323050 0.806994 0.435424 O\n0.026712 0.434947 0.762781 O\n0.156089 0.145540 0.575917 O\n0.287994 0.890354 0.917021 O\n0.973289 0.565053 0.237218 O\n0.890354 0.287994 0.417021 O\n0.517499 0.482501 0.250000 O\n",
"nsites": 30,
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"elements": [
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"Ho",
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],
"chemical_system": "Ba-Ho-Mo-O",
"density": 7.008277349446157,
"density_atomic": 0.06448236010183372,
"volume": 465.2435170273315,
"volume_molar": 9.339206490720159,
"formula_full": "Ba6 Ho4 Mo2 O18",
"formula_reduced": "Ba3Ho2MoO9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.2497317628888887,
"spacegroup": 15
},
{
"id": "jvasp-117124",
"created_at": "2022-09-04T14:38:48.066486Z",
"updated_at": "2022-09-04T14:38:48.066514Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.842634 -0.004521 0.019026\n-1.404443 6.064942 -1.180153\n-0.064321 0.010154 9.558238\nLi Mn Co O\n6 2 2 10\ndirect\n0.098079 0.196061 0.304047 Li\n0.909015 0.817604 0.701566 Li\n0.508251 0.016197 0.513670 Li\n0.286954 0.573471 0.891061 Li\n0.699849 0.399844 0.091305 Li\n0.599368 0.198470 0.793240 Li\n0.003101 0.006455 0.995533 Mn\n0.801682 0.603487 0.400945 Mn\n0.199000 0.397610 0.605695 Co\n0.398251 0.796979 0.199120 Co\n0.858534 0.717617 0.064239 O\n0.538605 0.077482 0.140938 O\n0.342277 0.684389 0.536385 O\n0.939691 0.879914 0.336113 O\n0.747538 0.494660 0.731898 O\n0.139964 0.280086 0.958296 O\n0.662499 0.324646 0.459467 O\n0.451259 0.902794 0.868995 O\n0.058214 0.116106 0.645007 O\n0.257867 0.516119 0.262486 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density_atomic": 0.12138269923742546,
"volume": 164.7681269707131,
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"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.404603564137931,
"spacegroup": 8
},
{
"id": "jvasp-112189",
"created_at": "2022-09-04T14:38:45.998713Z",
"updated_at": "2022-09-04T14:38:45.998729Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n3.515317 0.000138 0.962669\n1.465914 6.729213 1.547246\n-0.022773 -0.156740 6.982985\nSn H C F\n2 8 4 4\ndirect\n0.412046 0.541775 0.490100 Sn\n0.912655 0.041815 0.990068 Sn\n0.002834 0.367319 0.085685 H\n0.321702 0.216307 0.394477 H\n0.799893 0.174628 0.431726 H\n0.524656 0.408936 0.048445 H\n0.374298 0.908932 0.548410 H\n0.424045 0.716304 0.894461 H\n0.950243 0.674674 0.931769 H\n0.900537 0.867249 0.585722 H\n0.586928 0.273648 0.351819 C\n0.737651 0.309943 0.128348 C\n0.180479 0.809919 0.628356 C\n0.144115 0.773662 0.851822 C\n0.463074 0.139394 0.805399 F\n0.948627 0.639367 0.305434 F\n0.861574 0.444179 0.674770 F\n0.376010 0.944215 0.174741 F\n",
"nsites": 18,
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"elements": [
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"C",
"F"
],
"chemical_system": "C-F-H-Sn",
"density": 3.6972421571545095,
"density_atomic": 0.10845846003410198,
"volume": 165.96215725670788,
"volume_molar": 5.5524859546286125,
"formula_full": "Sn2 H8 C4 F4",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 15
},
{
"id": "jvasp-117053",
"created_at": "2022-09-04T14:38:45.987667Z",
"updated_at": "2022-09-04T14:38:45.987717Z",
"structure_string": "Mg2 Al3 Cr1 S8\n1.0\n6.236646 0.000093 3.600822\n2.078715 5.909057 3.600770\n0.000023 0.000055 7.201671\nMg Al Cr S\n2 3 1 8\ndirect\n0.874277 0.877166 0.874281 Mg\n0.125723 0.122835 0.125718 Mg\n0.500001 0.500000 0.499999 Al\n0.499998 0.499999 0.000001 Al\n-0.000000 0.500000 0.499999 Al\n0.500001 0.999999 0.499999 Cr\n0.737714 0.738557 0.737708 S\n0.262287 0.261442 0.713977 S\n0.261743 0.714780 0.261738 S\n0.713977 0.261450 0.262286 S\n0.738256 0.285219 0.738262 S\n0.286024 0.738549 0.737713 S\n0.262288 0.261438 0.262296 S\n0.737712 0.738556 0.286025 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-Cr-Mg-S",
"density": 2.7409126556224246,
"density_atomic": 0.05275090465250165,
"volume": 265.39829207149086,
"volume_molar": 11.416184802272214,
"formula_full": "Mg2 Al3 Cr1 S8",
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},
{
"id": "jvasp-119286",
"created_at": "2022-09-04T14:38:48.757877Z",
"updated_at": "2022-09-04T14:38:48.757902Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.062834 -0.203134 0.018902\n-2.219633 7.106019 -1.428142\n-0.020669 0.006434 5.640185\nLi Mn Co O\n7 4 1 12\ndirect\n0.333333 0.333333 0.833334 Li\n0.493468 0.010848 0.752821 Li\n0.173198 0.655818 0.913847 Li\n0.830789 0.332269 0.586740 Li\n0.835877 0.334399 0.079928 Li\n0.179516 0.664881 0.416510 Li\n0.487150 0.001786 0.250159 Li\n0.001214 0.009239 0.502121 Mn\n0.665451 0.657427 0.164547 Mn\n0.001054 0.008615 0.002275 Mn\n0.665611 0.658052 0.664393 Mn\n0.333333 0.333333 0.333334 Co\n0.062430 0.844739 0.711780 O\n0.604236 0.821927 0.954889 O\n0.377374 0.159136 0.531014 O\n0.289292 0.507530 0.135654 O\n0.768779 0.517702 0.379704 O\n0.897887 0.148965 0.286964 O\n0.057086 0.840605 0.209410 O\n0.609581 0.826062 0.457258 O\n0.376278 0.158777 0.048433 O\n0.290388 0.507890 0.618236 O\n0.756439 0.514019 0.878239 O\n0.910225 0.152648 0.788430 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
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"density": 4.302381345715432,
"density_atomic": 0.11975174453499757,
"volume": 200.41461686586098,
"volume_molar": 5.028854304698687,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
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"spacegroup": 2
},
{
"id": "jvasp-119408",
"created_at": "2022-09-04T14:38:51.154594Z",
"updated_at": "2022-09-04T14:38:51.154617Z",
"structure_string": "K1 Cu2 S2 O10\n1.0\n4.891670 -0.031815 2.122152\n1.235407 4.733203 2.122152\n-0.194533 -0.149267 8.241651\nK Cu S O\n1 2 2 10\ndirect\n0.500001 0.500000 0.500000 K\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000001 -0.000000 Cu\n0.062770 0.062769 0.724447 S\n0.937231 0.937231 0.275553 S\n0.162739 0.162738 0.826433 O\n0.837262 0.837262 0.173566 O\n0.166655 0.166654 0.528014 O\n0.833346 0.833346 0.471985 O\n0.742979 0.157389 0.773091 O\n0.157390 0.742978 0.773091 O\n0.257022 0.842610 0.226909 O\n0.842611 0.257022 0.226909 O\n0.338761 0.338761 0.043159 O\n0.661240 0.661239 0.956840 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.3362372248905388,
"density_atomic": 0.07721196808822679,
"volume": 194.27040096763426,
"volume_molar": 7.799491334191558,
"formula_full": "K1 Cu2 S2 O10",
"formula_reduced": "KCu2(SO5)2",
"formula_anonymous": "AB2C2D10",
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"spacegroup": 12
},
{
"id": "jvasp-108826",
"created_at": "2022-09-04T14:38:45.975187Z",
"updated_at": "2022-09-04T14:38:45.975211Z",
"structure_string": "La2 Fe2 Se2 O3\n1.0\n3.916025 -0.000178 0.831046\n-0.176164 3.912018 0.831059\n0.083591 0.087390 9.244169\nLa Fe Se O\n2 2 2 3\ndirect\n0.677941 0.677940 0.644345 La\n0.322059 0.322062 0.355672 La\n0.499997 -0.000005 -0.000005 Fe\n-0.000005 0.499997 -0.000005 Fe\n0.088306 0.088298 0.823450 Se\n0.911691 0.911700 0.176549 Se\n0.500003 0.500004 -0.000019 O\n0.250017 0.749988 0.500009 O\n0.749988 0.250019 0.500005 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 7.009821871413767,
"density_atomic": 0.06380836300306329,
"volume": 141.04734201640514,
"volume_molar": 9.43785497162949,
"formula_full": "La2 Fe2 Se2 O3",
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"spacegroup": 139
},
{
"id": "jvasp-112434",
"created_at": "2022-09-04T14:38:41.204260Z",
"updated_at": "2022-09-04T14:38:41.204288Z",
"structure_string": "Li2 V6 O4 F12\n1.0\n5.116882 0.000882 0.086645\n0.026188 6.918328 1.383090\n-0.053077 0.007276 7.380869\nLi V O F\n2 6 4 12\ndirect\n0.227839 0.166502 0.165131 Li\n0.772161 0.833498 0.834868 Li\n0.279776 0.665634 0.180694 V\n0.756663 0.826645 0.322325 V\n0.253757 0.683378 0.683596 V\n0.746243 0.316623 0.316404 V\n0.243337 0.173356 0.677675 V\n0.720223 0.334367 0.819305 V\n0.865121 0.070111 0.315571 O\n0.408415 0.427688 0.701090 O\n0.591584 0.572313 0.298909 O\n0.134879 0.929889 0.684428 O\n0.058884 0.193179 0.917081 F\n0.422674 0.926807 0.191854 F\n0.941116 0.806822 0.082918 F\n0.091185 0.683912 0.428325 F\n0.079050 0.422164 0.187459 F\n0.573692 0.311562 0.072049 F\n0.592851 0.797621 0.572084 F\n0.407148 0.202380 0.427916 F\n0.426307 0.688438 0.927951 F\n0.920949 0.577837 0.812541 F\n0.908814 0.316088 0.571675 F\n0.577326 0.073194 0.808145 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
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"density": 3.886612875398757,
"density_atomic": 0.09186080876046808,
"volume": 261.2648454095508,
"volume_molar": 6.555723644566478,
"formula_full": "Li2 V6 O4 F12",
"formula_reduced": "LiV3(OF3)2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 2
}
]
}