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"results": [
{
"id": "jvasp-110660",
"created_at": "2022-09-04T14:38:36.529598Z",
"updated_at": "2022-09-04T14:38:36.529632Z",
"structure_string": "K2 Na1 Nd1 Br6\n1.0\n6.941896 -0.000000 4.007905\n2.313965 6.544882 4.007905\n-0.000000 -0.000000 8.015811\nK Na Nd Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748127 0.251873 0.251874 Br\n0.251874 0.251873 0.748127 Br\n0.251874 0.748126 0.748127 Br\n0.251874 0.748126 0.251874 Br\n0.748127 0.251873 0.748127 Br\n0.748128 0.748126 0.251874 Br\n",
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{
"id": "jvasp-118993",
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"updated_at": "2022-09-04T14:38:31.941369Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.860033 0.030478 1.055799\n1.413371 5.395543 1.046187\n-0.005324 0.037754 7.485069\nLi Mn Co O\n7 2 3 12\ndirect\n0.502042 0.825088 0.163937 Li\n0.492331 0.347574 0.159056 Li\n0.504427 0.498393 0.496279 Li\n0.497825 0.005142 0.494559 Li\n0.495905 0.175836 0.839170 Li\n0.507320 0.649832 0.846566 Li\n0.997449 0.498490 0.004448 Li\n0.002369 0.002630 0.003406 Mn\n0.001771 0.825686 0.669162 Mn\n-0.001989 0.170607 0.330348 Co\n0.000047 0.332442 0.668602 Co\n0.998533 0.666020 0.331374 Co\n0.773819 0.843104 0.904623 O\n0.230465 0.157335 0.089457 O\n0.228159 0.682877 0.089506 O\n0.221182 0.842762 0.421518 O\n0.211446 0.340748 0.420203 O\n0.231672 0.509740 0.737189 O\n0.223820 0.003367 0.753854 O\n0.770247 0.494042 0.260073 O\n0.778628 -0.005421 0.245470 O\n0.780872 0.157124 0.578188 O\n0.780095 0.660035 0.581401 O\n0.771566 0.316541 0.911620 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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"formula_anonymous": "A2B3C7D12",
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"spacegroup": 1
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{
"id": "jvasp-110556",
"created_at": "2022-09-04T14:38:39.011738Z",
"updated_at": "2022-09-04T14:38:39.011752Z",
"structure_string": "Nb3 Al1 V3 Sn1\n1.0\n5.097448 -0.041643 -0.053336\n-0.053461 5.097338 -0.053336\n-0.041547 -0.041643 5.097558\nNb Al V Sn\n3 1 3 1\ndirect\n0.738599 0.002545 0.503120 Nb\n0.002544 0.503121 0.738599 Nb\n0.503120 0.738599 0.002543 Nb\n0.490808 0.490809 0.490808 Al\n0.255813 0.983651 0.512194 V\n0.983651 0.512195 0.255812 V\n0.512194 0.255814 0.983650 V\n0.013272 0.013272 0.013272 Sn\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.23861622715274,
"density_atomic": 0.060414842973810924,
"volume": 132.41779016901359,
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"formula_full": "Nb3 Al1 V3 Sn1",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 146
},
{
"id": "jvasp-120711",
"created_at": "2022-09-04T14:38:48.355469Z",
"updated_at": "2022-09-04T14:38:48.355502Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n2.937408 -0.042778 0.234938\n0.219345 4.847777 1.049956\n-0.198094 -0.069794 9.769913\nLi Mn Co O\n4 3 1 8\ndirect\n0.016073 0.756424 0.751114 Li\n0.485764 0.752037 0.246970 Li\n0.514236 0.247964 0.753030 Li\n0.983928 0.243577 0.248887 Li\n0.500001 0.000000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n-0.000000 0.500001 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.519155 0.869916 0.893348 O\n0.948089 0.857892 0.377197 O\n0.022756 0.376158 0.892545 O\n0.447676 0.357656 0.377526 O\n0.552324 0.642346 0.622474 O\n-0.022756 0.623843 0.107455 O\n0.051911 0.142109 0.622804 O\n0.480845 0.130085 0.106652 O\n",
"nsites": 16,
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11456359916808438,
"volume": 139.66041671338613,
"volume_molar": 5.256591800301673,
"formula_full": "Li4 Mn3 Co1 O8",
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"formula_anonymous": "AB3C4D8",
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{
"id": "jvasp-113092",
"created_at": "2022-09-04T14:38:44.506687Z",
"updated_at": "2022-09-04T14:38:44.506715Z",
"structure_string": "La6 Mg1 Ge2 S14\n1.0\n10.379257 0.000000 0.000000\n-5.189628 8.988700 0.000000\n-0.000000 -0.000000 5.836360\nLa Mg Ge S\n6 1 2 14\ndirect\n0.564625 0.024050 0.246237 La\n0.975950 0.540575 0.246237 La\n0.459425 0.435375 0.246237 La\n0.103698 0.309666 0.754758 La\n0.690334 0.794033 0.754758 La\n0.205967 0.896301 0.754758 La\n0.333333 0.666667 0.487279 Mg\n0.666667 0.333333 0.827449 Ge\n0.000000 0.000000 0.337338 Ge\n0.173681 0.421261 0.247118 S\n0.421660 0.509208 0.724688 S\n0.087549 0.578340 0.724688 S\n0.490792 0.912451 0.724688 S\n0.000000 0.000000 0.959893 S\n0.666667 0.333333 0.451028 S\n0.747714 0.561044 0.979333 S\n0.854055 0.082383 0.486170 S\n0.228328 0.145946 0.486170 S\n0.578739 0.752419 0.247118 S\n0.813330 0.252286 0.979333 S\n0.438956 0.186670 0.979333 S\n0.917618 0.771672 0.486170 S\n0.247581 0.826319 0.247118 S\n",
"nsites": 23,
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"elements": [
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],
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"density": 4.427809220000142,
"density_atomic": 0.042239873810054424,
"volume": 544.5092024523349,
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"formula_full": "La6 Mg1 Ge2 S14",
"formula_reduced": "La6Mg(GeS7)2",
"formula_anonymous": "AB2C6D14",
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"spacegroup": 143
},
{
"id": "jvasp-116682",
"created_at": "2022-09-04T14:38:44.229764Z",
"updated_at": "2022-09-04T14:38:44.229811Z",
"structure_string": "Lu3 Bi1 Ru4 O14\n1.0\n6.208672 0.000000 3.589653\n-4.142047 5.854628 0.000000\n0.006040 0.004273 7.153647\nLu Bi Ru O\n3 1 4 14\ndirect\n0.250000 0.375000 0.375000 Lu\n0.249999 0.875000 0.375000 Lu\n0.749999 0.375000 0.375000 Lu\n0.749999 0.375000 0.875000 Bi\n0.749999 0.875000 0.375000 Ru\n0.249999 0.875000 0.875001 Ru\n0.249999 0.375000 0.875000 Ru\n0.749999 0.875000 0.875000 Ru\n0.423564 0.211782 0.781876 O\n-0.000554 0.788201 0.212352 O\n-0.000553 0.211245 0.212352 O\n0.576402 0.788201 0.212352 O\n0.493657 0.538217 0.968125 O\n0.493657 0.955440 0.968125 O\n0.923597 0.961799 0.537648 O\n0.500553 0.961799 0.537648 O\n0.500553 0.538754 0.537648 O\n0.006341 0.794559 0.781876 O\n0.013529 0.506764 0.479707 O\n0.486470 0.243235 0.270294 O\n0.076435 0.538217 0.968125 O\n0.006342 0.211782 0.781876 O\n",
"nsites": 22,
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"elements": [
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"Ru",
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],
"chemical_system": "Bi-Lu-O-Ru",
"density": 8.704978310188876,
"density_atomic": 0.08466723662657945,
"volume": 259.8407704863439,
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"formula_full": "Lu3 Bi1 Ru4 O14",
"formula_reduced": "Lu3Bi(Ru2O7)2",
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},
{
"id": "jvasp-110613",
"created_at": "2022-09-04T14:38:39.138009Z",
"updated_at": "2022-09-04T14:38:39.138032Z",
"structure_string": "Al1 Cu1 P2 Se6\n1.0\n5.707695 -0.076318 5.085630\n2.233550 5.253080 5.085631\n-0.117073 -0.076319 7.643803\nAl Cu P Se\n1 1 2 6\ndirect\n0.180846 0.180846 0.180846 Al\n0.776286 0.776286 0.776286 Cu\n0.562187 0.562187 0.562187 P\n0.450904 0.450904 0.450904 P\n0.934580 0.258917 0.575903 Se\n0.575903 0.934580 0.258918 Se\n0.258918 0.575903 0.934580 Se\n0.103946 0.781423 0.375006 Se\n0.375007 0.103945 0.781423 Se\n0.781423 0.375006 0.103946 Se\n",
"nsites": 10,
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"elements": [
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"Se"
],
"chemical_system": "Al-Cu-P-Se",
"density": 4.424895586120513,
"density_atomic": 0.04255166417302612,
"volume": 235.0084349072084,
"volume_molar": 14.152538747985066,
"formula_full": "Al1 Cu1 P2 Se6",
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"spacegroup": 146
},
{
"id": "jvasp-26331",
"created_at": "2022-09-04T14:38:31.953550Z",
"updated_at": "2022-09-04T14:38:31.953567Z",
"structure_string": "Dy1 Bi2 I1 O4\n1.0\n3.939704 0.000000 -0.000000\n-0.000000 3.939704 -0.000000\n0.000000 -0.000000 9.638452\nDy Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.742071 Bi\n0.500000 0.500000 0.257928 Bi\n0.000000 0.000000 0.500000 I\n0.000000 0.500000 0.142100 O\n0.500000 0.000000 0.142100 O\n0.000000 0.500000 0.857900 O\n0.500000 0.000000 0.857900 O\n",
"nsites": 8,
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],
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"density": 8.561963099685284,
"density_atomic": 0.0534755809400566,
"volume": 149.60099281516162,
"volume_molar": 11.261477957108148,
"formula_full": "Dy1 Bi2 I1 O4",
"formula_reduced": "DyBi2IO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 123
},
{
"id": "jvasp-110579",
"created_at": "2022-09-04T14:38:39.126177Z",
"updated_at": "2022-09-04T14:38:39.126205Z",
"structure_string": "In2 Ag1 Te3 Br1\n1.0\n4.311386 0.000000 0.000000\n0.000000 4.311386 -0.000000\n0.000000 -0.000000 11.630796\nIn Ag Te Br\n2 1 3 1\ndirect\n0.500000 0.500000 0.737182 In\n0.500000 0.500000 0.262819 In\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.759390 Te\n0.000000 0.000000 0.240610 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Br\n",
"nsites": 7,
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],
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"volume": 216.19380875997928,
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"formula_full": "In2 Ag1 Te3 Br1",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 123
},
{
"id": "jvasp-112198",
"created_at": "2022-09-04T14:38:45.860663Z",
"updated_at": "2022-09-04T14:38:45.860694Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n4.000849 0.118352 0.445355\n0.911535 4.274517 -0.023115\n0.243435 0.034808 15.564686\nCd H C O\n1 18 11 4\ndirect\n0.967331 0.794038 0.839226 Cd\n0.637453 0.732389 0.532572 H\n0.124215 0.314552 0.565842 H\n0.049879 0.147475 0.103140 H\n0.160723 0.128744 0.300470 H\n0.757455 0.180142 0.262611 H\n0.844988 0.192474 0.460276 H\n0.449897 0.240501 0.418685 H\n0.255250 0.787832 0.485001 H\n0.460328 0.098550 0.137621 H\n0.524022 0.604388 0.067423 H\n0.111898 0.663618 0.035743 H\n0.255240 0.612888 0.222672 H\n0.849705 0.667831 0.186446 H\n0.961276 0.659658 0.377616 H\n0.561758 0.713998 0.338217 H\n0.712022 0.083187 0.614683 H\n0.664635 0.436709 0.675015 H\n0.093255 0.656221 0.629214 H\n0.499255 0.311384 0.963019 C\n0.335274 0.478739 0.048634 C\n0.233003 0.276690 0.122972 C\n0.069279 0.484577 0.203592 C\n0.943034 0.309188 0.281383 C\n0.276909 0.466094 0.589776 C\n0.633658 0.370860 0.437846 C\n0.453173 0.607021 0.511576 C\n0.522163 0.280569 0.649192 C\n0.345354 0.153301 0.727706 C\n0.774677 0.531769 0.358807 C\n0.710534 0.040960 0.964428 O\n0.054110 0.306106 0.765368 O\n0.485669 0.881421 0.755013 O\n0.436755 0.451508 0.893120 O\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.12876024535383623,
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"volume_molar": 4.677018705153142,
"formula_full": "Cd1 H18 C11 O4",
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"formula_anonymous": "AB4C11D18",
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"spacegroup": 1
},
{
"id": "jvasp-30482",
"created_at": "2022-09-04T14:38:31.604905Z",
"updated_at": "2022-09-04T14:38:31.604930Z",
"structure_string": "K2 Dy4 Cu4 Se9\n1.0\n-0.000043 4.106605 -0.000015\n7.115342 -2.053378 0.019682\n-1.677556 -2.053229 -15.537343\nK Dy Cu Se\n2 4 4 9\ndirect\n0.234429 0.200403 0.268586 K\n0.765571 0.799598 0.731414 K\n0.872017 0.639740 0.104385 Dy\n0.098506 0.753194 0.443831 Dy\n0.901494 0.246805 0.556168 Dy\n0.127982 0.360259 0.895615 Dy\n0.490205 0.252051 0.727878 Cu\n0.396918 0.821494 0.971812 Cu\n0.603082 0.178505 0.028188 Cu\n0.509795 0.747949 0.272121 Cu\n0.475769 0.083322 0.868163 Se\n0.213116 0.349257 0.077258 Se\n0.524231 0.916676 0.131836 Se\n0.918198 0.559137 0.277596 Se\n0.697650 0.999565 0.395726 Se\n0.500000 0.500000 0.500000 Se\n0.302350 0.000434 0.604273 Se\n0.081803 0.440863 0.722405 Se\n0.786883 0.650741 0.922742 Se\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.041862862070509835,
"volume": 453.8629004390145,
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"formula_full": "K2 Dy4 Cu4 Se9",
"formula_reduced": "K2Dy4Cu4Se9",
"formula_anonymous": "A2B4C4D9",
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"spacegroup": 12
},
{
"id": "jvasp-118994",
"created_at": "2022-09-04T14:38:31.964268Z",
"updated_at": "2022-09-04T14:38:31.964294Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n6.186579 -0.036668 4.261594\n5.548645 2.736355 4.261594\n-0.033786 -0.007773 11.535178\nLi Mn Co O\n7 2 3 12\ndirect\n0.668697 0.668701 0.741755 Li\n0.000305 0.000306 0.257582 Li\n0.349408 0.349411 0.732878 Li\n0.651819 0.651821 0.274194 Li\n0.005342 0.005344 0.733558 Li\n0.326641 0.326642 0.257596 Li\n0.002136 0.002137 0.504135 Li\n-0.000493 -0.000493 0.000204 Mn\n0.339641 0.339643 0.496248 Mn\n0.332751 0.332754 0.999583 Co\n0.662917 0.662919 0.501242 Co\n0.666334 0.666335 0.000481 Co\n0.174047 0.174049 0.609149 O\n0.495025 0.495029 0.889878 O\n0.827424 0.827427 0.388903 O\n0.158653 0.158655 0.891098 O\n0.488714 0.488716 0.379058 O\n0.823968 0.823972 0.894725 O\n0.167154 0.167155 0.387684 O\n0.831574 0.831577 0.613186 O\n0.174896 0.174896 0.105526 O\n0.508992 0.508995 0.620917 O\n0.840242 0.840244 0.109167 O\n0.503788 0.503789 0.111253 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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}
]
}