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"results": [
{
"id": "jvasp-29585",
"created_at": "2022-09-04T14:37:00.243517Z",
"updated_at": "2022-09-04T14:37:00.243545Z",
"structure_string": "Sm2 Al4 Cl16\n1.0\n6.822673 0.000000 0.000000\n0.000000 6.459630 -0.333908\n0.000000 0.282725 13.016358\nSm Al Cl\n2 4 16\ndirect\n0.824220 0.500001 0.750000 Sm\n0.175780 0.500000 0.250000 Sm\n0.257770 0.667590 0.912403 Al\n0.742230 0.332410 0.087597 Al\n0.257770 0.332411 0.587597 Al\n0.742230 0.667590 0.412403 Al\n0.000098 0.156835 0.128974 Cl\n0.660879 0.286727 0.927599 Cl\n0.843938 0.643369 0.127276 Cl\n0.156061 0.643369 0.627276 Cl\n0.492621 0.767229 0.321726 Cl\n0.507378 0.767229 0.821726 Cl\n0.339120 0.286727 0.427599 Cl\n0.507378 0.232772 0.678274 Cl\n0.492621 0.232771 0.178274 Cl\n0.000098 0.843165 0.371026 Cl\n0.843938 0.356632 0.372724 Cl\n-0.000098 0.843166 0.871026 Cl\n0.156061 0.356632 0.872724 Cl\n0.339120 0.713273 0.072401 Cl\n0.660879 0.713274 0.572401 Cl\n-0.000098 0.156836 0.628974 Cl\n",
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{
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"created_at": "2022-09-04T14:36:19.898352Z",
"updated_at": "2022-09-04T14:36:19.898366Z",
"structure_string": "Ca2 B4 H16\n1.0\n-0.000000 4.361789 6.407195\n3.679672 -0.000000 6.407195\n3.679672 4.361789 0.000000\nCa B H\n2 4 16\ndirect\n0.375001 0.375000 0.875000 Ca\n0.625001 0.625000 0.124999 Ca\n0.148027 0.148027 0.101973 B\n0.601974 0.601973 0.648026 B\n0.851974 0.851973 0.898026 B\n0.398027 0.398027 0.351973 B\n0.785950 0.528678 0.691058 H\n0.994315 0.191059 0.028677 H\n0.808942 0.005685 0.714051 H\n0.471323 0.214051 0.505685 H\n0.214052 0.471322 0.308941 H\n0.005686 0.808941 0.971322 H\n0.655981 0.938017 0.086700 H\n0.938018 0.655980 0.819300 H\n0.586701 0.319301 0.155980 H\n0.528679 0.785949 0.494314 H\n0.344020 0.061983 0.913299 H\n0.680700 0.413299 0.561983 H\n0.413300 0.680699 0.844019 H\n0.061983 0.344020 0.180699 H\n0.319301 0.586701 0.438017 H\n0.191059 0.994315 0.285948 H\n",
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"formula_full": "Ca2 B4 H16",
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"spacegroup": 70
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{
"id": "jvasp-96882",
"created_at": "2022-09-04T14:36:14.530444Z",
"updated_at": "2022-09-04T14:36:14.530478Z",
"structure_string": "Na4 Cr4 O14\n1.0\n6.730200 0.217728 -2.562868\n-1.798975 4.857958 4.739901\n1.914179 -4.823912 4.666438\nNa Cr O\n4 4 14\ndirect\n0.681788 0.941038 0.624778 Na\n0.318213 0.058963 0.375222 Na\n0.247673 0.358785 0.835777 Na\n0.752328 0.641216 0.164223 Na\n0.201425 0.822173 0.864379 Cr\n0.798576 0.177828 0.135620 Cr\n0.758997 0.499323 0.658642 Cr\n0.241004 0.500677 0.341358 Cr\n0.224555 0.335257 0.498187 O\n0.775446 0.664744 0.501813 O\n0.372558 0.467413 0.163214 O\n0.627444 0.532588 0.836786 O\n0.353460 0.749904 0.439313 O\n0.646541 0.250097 0.560687 O\n0.220387 0.010541 0.734437 O\n0.123330 0.857965 0.079271 O\n0.779614 0.989460 0.265562 O\n0.012874 0.564855 0.749784 O\n0.583217 0.198519 0.125866 O\n0.416784 0.801482 0.874134 O\n0.876672 0.142035 0.920728 O\n-0.012873 0.435146 0.250217 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.07054696985338495,
"volume": 311.84897162446174,
"volume_molar": 8.536356377198883,
"formula_full": "Na4 Cr4 O14",
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"spacegroup": 2
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{
"id": "jvasp-103970",
"created_at": "2022-09-04T14:36:33.007612Z",
"updated_at": "2022-09-04T14:36:33.007645Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.749029 -0.064285 -0.457072\n-0.772384 4.272012 -0.200783\n0.089709 0.008827 11.199257\nCd H C O\n1 10 7 4\ndirect\n0.214424 0.960671 0.799042 Cd\n0.464503 0.744463 0.396579 H\n0.585082 0.708240 0.171707 H\n0.048408 0.710850 0.217972 H\n0.871735 0.225192 0.329266 H\n0.412237 0.219391 0.281444 H\n0.514668 0.165004 0.069861 H\n0.969220 0.164336 0.115111 H\n0.272822 0.222429 0.490896 H\n0.727160 0.235083 0.547005 H\n0.919640 0.738106 0.449543 H\n0.487018 0.563765 0.635091 C\n0.531488 0.384772 0.520749 C\n0.654117 0.585989 0.418894 C\n0.676793 0.379329 0.306619 C\n0.779840 0.556447 0.196576 C\n0.780545 0.322846 0.090504 C\n0.889582 0.446654 0.973041 C\n0.094420 0.714356 0.972850 O\n0.252191 0.443248 0.701770 O\n0.671847 0.841928 0.662456 O\n0.783534 0.259865 0.877660 O\n",
"nsites": 22,
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"elements": [
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"C",
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],
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"density": 2.5099994947725244,
"density_atomic": 0.12290766618261342,
"volume": 178.9961577116996,
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"formula_full": "Cd1 H10 C7 O4",
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"formula_anonymous": "AB4C7D10",
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"spacegroup": 1
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{
"id": "jvasp-55309",
"created_at": "2022-09-04T14:36:33.850348Z",
"updated_at": "2022-09-04T14:36:33.850373Z",
"structure_string": "Y4 Mn4 O14\n1.0\n6.095601 -0.000000 3.519297\n2.031867 5.746988 3.519297\n-0.000000 -0.000000 7.038593\nY Mn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.078146 0.671854 0.078146 O\n0.671854 0.078146 0.671854 O\n0.671854 0.078146 0.078147 O\n0.625000 0.625000 0.625000 O\n0.921854 0.328146 0.328147 O\n0.328146 0.921854 0.328146 O\n0.328146 0.328146 0.921854 O\n0.921854 0.921854 0.328147 O\n0.921854 0.328146 0.921854 O\n0.078146 0.671854 0.671854 O\n0.328146 0.921854 0.921854 O\n0.375000 0.375000 0.375000 O\n0.671854 0.671854 0.078147 O\n0.078146 0.078146 0.671853 O\n",
"nsites": 22,
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"elements": [
"Y",
"Mn",
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],
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"density": 5.383351475223675,
"density_atomic": 0.08922365411877291,
"volume": 246.5713853269672,
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"formula_full": "Y4 Mn4 O14",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 227
},
{
"id": "jvasp-51383",
"created_at": "2022-09-04T14:37:00.144130Z",
"updated_at": "2022-09-04T14:37:00.144161Z",
"structure_string": "Sb4 Pb4 O14\n1.0\n-5.283538 3.966098 3.790166\n5.283538 -3.966098 3.790166\n5.283538 3.966098 -3.790166\nSb Pb O\n4 4 14\ndirect\n0.240600 0.738804 0.001796 Sb\n0.737007 0.238803 0.998204 Sb\n0.240910 0.740910 0.500000 Sb\n0.240910 0.240910 0.000000 Sb\n0.219632 0.251741 0.467890 Pb\n0.783852 0.751742 0.532110 Pb\n0.731293 0.231293 0.500000 Pb\n0.731293 0.731293 0.000000 Pb\n0.368196 0.558839 0.042868 O\n0.515970 0.325328 0.957133 O\n0.368196 0.825329 0.309358 O\n0.515970 0.058838 0.690642 O\n0.019990 0.146291 0.694002 O\n0.452290 0.325990 0.305999 O\n0.108689 0.918275 0.948912 O\n0.452290 0.646292 0.626302 O\n0.969365 0.159778 0.051088 O\n0.895652 0.489453 0.906197 O\n0.969365 0.418275 0.309587 O\n0.108689 0.659778 0.690414 O\n0.019990 0.825990 0.373699 O\n0.583257 0.989454 0.093803 O\n",
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"elements": [
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],
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"density": 8.048516266458385,
"density_atomic": 0.06924942658763883,
"volume": 317.6921612796003,
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"formula_full": "Sb4 Pb4 O14",
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},
{
"id": "jvasp-54717",
"created_at": "2022-09-04T14:36:38.597992Z",
"updated_at": "2022-09-04T14:36:38.598020Z",
"structure_string": "H14 Br2 O6\n1.0\n6.058278 -0.049948 0.564393\n0.118440 6.181263 -0.146418\n3.144601 0.175818 6.071700\nH Br O\n14 2 6\ndirect\n0.806445 0.464439 0.172569 H\n0.349302 0.143690 0.383384 H\n0.256987 0.441510 0.544106 H\n0.217325 0.227184 0.697828 H\n0.112064 0.778604 0.707471 H\n0.828067 0.284659 0.434081 H\n0.694042 0.254210 0.714571 H\n0.932888 0.658272 0.648643 H\n0.721255 0.723052 0.436400 H\n0.533049 0.748262 0.711662 H\n0.573252 -0.016753 0.165707 H\n0.283523 0.877942 0.363097 H\n0.073251 0.504593 0.158852 H\n0.716819 0.025600 0.558200 H\n0.528070 0.506424 -0.019814 Br\n0.994919 -0.000946 -0.000701 Br\n0.118553 0.695509 0.579045 O\n0.881006 0.488644 0.267864 O\n0.378527 0.011021 0.266793 O\n0.606241 0.827176 0.561601 O\n0.802806 0.177760 0.561181 O\n0.329483 0.294801 0.540542 O\n",
"nsites": 22,
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"elements": [
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"volume": 216.62804436529132,
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"formula_full": "H14 Br2 O6",
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"formula_anonymous": "AB3C7",
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"spacegroup": 1
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{
"id": "jvasp-55401",
"created_at": "2022-09-04T14:38:29.616509Z",
"updated_at": "2022-09-04T14:38:29.616534Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.669829 -0.000000 0.000000\n-0.000000 5.684841 0.000000\n0.000000 0.000000 8.735194\nMn B O\n6 4 12\ndirect\n0.000000 0.500000 0.810696 Mn\n0.500000 0.000000 0.689303 Mn\n0.000000 0.500000 0.189303 Mn\n0.500000 0.000000 0.310696 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.037599 0.241916 0.500000 B\n0.462401 0.741916 0.000000 B\n0.962402 0.758084 0.500000 B\n0.537599 0.258084 0.000000 B\n0.749041 0.682008 0.000000 O\n0.249041 0.817992 0.500000 O\n0.750960 0.182008 0.500000 O\n0.250959 0.317992 0.000000 O\n0.188280 0.286734 0.635350 O\n0.311720 0.786734 0.135351 O\n0.688280 0.213266 0.864649 O\n0.311720 0.786734 0.864649 O\n0.811721 0.713266 0.364649 O\n0.688280 0.213266 0.135351 O\n0.811721 0.713266 0.635350 O\n0.188280 0.286734 0.364649 O\n",
"nsites": 22,
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"density": 4.044845730285653,
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"volume": 231.89525105238118,
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"formula_full": "Mn6 B4 O12",
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"formula_anonymous": "A2B3C6",
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"spacegroup": 58
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{
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"created_at": "2022-09-04T14:38:11.986190Z",
"updated_at": "2022-09-04T14:38:11.986211Z",
"structure_string": "Te2 W2 Cl18\n1.0\n6.286796 -0.023820 1.789408\n-0.530034 9.048592 2.702767\n0.021768 0.095490 11.484408\nTe W Cl\n2 2 18\ndirect\n0.129508 0.663999 0.164493 Te\n0.870493 0.336001 0.835508 Te\n0.568893 0.261825 0.291246 W\n0.431108 0.738174 0.708754 W\n0.284899 0.954518 0.720979 Cl\n0.089889 0.606500 0.828244 Cl\n0.312073 0.877165 0.162952 Cl\n0.499413 0.694818 0.909445 Cl\n0.715103 0.045482 0.279021 Cl\n0.108914 0.199068 0.937080 Cl\n0.687928 0.122835 0.837049 Cl\n0.891087 0.800932 0.062920 Cl\n0.500589 0.305182 0.090555 Cl\n0.348560 0.752629 0.525245 Cl\n0.907799 0.634618 0.369142 Cl\n0.092203 0.365382 0.630858 Cl\n0.234582 0.150394 0.391644 Cl\n0.651442 0.247371 0.474755 Cl\n0.569214 0.499136 0.703771 Cl\n0.910112 0.393500 0.171756 Cl\n0.430788 0.500863 0.296229 Cl\n0.765420 0.849606 0.608357 Cl\n",
"nsites": 22,
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"elements": [
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"W",
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],
"chemical_system": "Cl-Te-W",
"density": 3.2161021050251652,
"density_atomic": 0.03378909932619683,
"volume": 651.0975562744079,
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"formula_full": "Te2 W2 Cl18",
"formula_reduced": "TeWCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 2
},
{
"id": "jvasp-55652",
"created_at": "2022-09-04T14:38:12.588560Z",
"updated_at": "2022-09-04T14:38:12.588586Z",
"structure_string": "K8 Cd2 Cl12\n1.0\n8.534477 0.008841 0.040875\n0.040722 8.534384 0.040875\n0.008875 0.008841 8.534569\nK Cd Cl\n8 2 12\ndirect\n0.629458 0.870541 0.250001 K\n0.249999 0.629458 0.870542 K\n0.870541 0.250000 0.629459 K\n0.370541 0.129458 0.750000 K\n0.750000 0.370541 0.129459 K\n0.129458 0.750000 0.370542 K\n0.750000 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Cd\n0.000000 0.000000 0.000000 Cd\n0.942227 0.070708 0.298792 Cl\n0.570708 0.442227 0.798792 Cl\n0.201208 0.429291 0.557773 Cl\n0.557773 0.201208 0.429292 Cl\n0.429291 0.557772 0.201209 Cl\n0.929291 0.701208 0.057774 Cl\n0.057772 0.929291 0.701209 Cl\n0.701208 0.057773 0.929292 Cl\n0.798791 0.570708 0.442228 Cl\n0.442227 0.798791 0.570709 Cl\n0.298791 0.942227 0.070709 Cl\n0.070708 0.298791 0.942227 Cl\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.5725935326205835,
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"volume": 621.6189338862843,
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"formula_full": "K8 Cd2 Cl12",
"formula_reduced": "K4CdCl6",
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{
"id": "jvasp-57862",
"created_at": "2022-09-04T14:38:29.730592Z",
"updated_at": "2022-09-04T14:38:29.730622Z",
"structure_string": "Sm6 Ru2 O14\n1.0\n6.530169 -0.001920 0.000000\n-2.400021 6.073138 -0.000000\n-0.000000 0.000000 7.488680\nSm Ru O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Sm\n0.528510 0.085398 0.250000 Sm\n0.471491 0.914602 0.750000 Sm\n0.085398 0.528510 0.250000 Sm\n0.914602 0.471490 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.439428 0.186037 0.541401 O\n0.560573 0.813963 0.041401 O\n0.813964 0.560572 0.041401 O\n0.586098 0.586098 0.750000 O\n0.439428 0.186037 0.958598 O\n0.813964 0.560572 0.458599 O\n0.186037 0.439428 0.958598 O\n0.159360 0.896210 0.250000 O\n0.840640 0.103790 0.750000 O\n0.896210 0.159360 0.250000 O\n0.103790 0.840640 0.750000 O\n0.413903 0.413903 0.250000 O\n0.560573 0.813963 0.458599 O\n0.186037 0.439428 0.541401 O\n",
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"elements": [
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],
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"density": 7.427628000407356,
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"volume": 296.95618756292777,
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"formula_full": "Sm6 Ru2 O14",
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"formula_anonymous": "AB3C7",
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{
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"created_at": "2022-09-04T14:38:29.945567Z",
"updated_at": "2022-09-04T14:38:29.945600Z",
"structure_string": "Nb2 Te8 I12\n1.0\n7.547478 0.188301 -2.340290\n-2.736860 9.788761 -4.120818\n-0.135647 -0.147704 12.125172\nNb Te I\n2 8 12\ndirect\n0.489243 0.346909 0.458421 Nb\n0.510757 0.653092 0.541579 Nb\n0.569814 0.855424 0.803756 Te\n0.737962 0.519222 0.420158 Te\n0.262038 0.480778 0.579841 Te\n0.519221 0.210280 0.627379 Te\n0.794002 0.556175 0.665548 Te\n0.480779 0.789721 0.372620 Te\n0.430186 0.144576 0.196244 Te\n0.205997 0.443826 0.334451 Te\n0.141107 0.183414 0.016674 I\n0.244006 0.829710 0.552059 I\n0.841368 0.352716 0.858009 I\n0.858893 0.816586 0.983326 I\n0.279324 0.270173 0.760276 I\n0.808443 0.911732 0.648651 I\n0.692934 0.225124 0.107540 I\n0.191557 0.088269 0.351349 I\n0.158632 0.647285 0.141991 I\n0.307066 0.774876 0.892459 I\n0.720676 0.729827 0.239724 I\n0.755994 0.170290 0.447941 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Te",
"I"
],
"chemical_system": "I-Nb-Te",
"density": 5.07250667591455,
"density_atomic": 0.0246217239683544,
"volume": 893.5198862710009,
"volume_molar": 24.458647849923455,
"formula_full": "Nb2 Te8 I12",
"formula_reduced": "Nb(Te2I3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.7728552833333334,
"spacegroup": 2
}
]
}