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{
"id": "jvasp-9946",
"created_at": "2022-09-04T14:37:10.850513Z",
"updated_at": "2022-09-04T14:37:10.850538Z",
"structure_string": "Ca4 Y2 Sn2 O10\n1.0\n-5.854335 0.147993 -0.012839\n0.078168 -6.073196 0.006385\n2.711362 2.869084 7.687801\nCa Y Sn O\n4 2 2 10\ndirect\n0.343636 0.797760 0.727451 Ca\n0.108718 0.611382 0.234182 Ca\n0.631926 0.115746 0.216117 Ca\n0.807625 0.240939 0.715642 Ca\n0.714167 0.664284 0.455061 Y\n0.210338 0.183927 0.471738 Y\n0.480893 0.463320 0.965375 Sn\n0.004702 0.927777 0.985713 Sn\n0.801486 0.594449 0.943814 O\n0.352357 0.788885 0.016411 O\n0.973058 0.415941 0.369285 O\n0.962974 0.883666 0.730311 O\n0.565940 0.358001 0.505021 O\n0.208134 0.372025 0.732357 O\n0.413526 0.873321 0.495370 O\n0.608873 0.143815 0.909620 O\n0.883747 0.900531 0.350655 O\n0.434645 0.438546 0.179474 O\n",
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{
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"updated_at": "2022-09-04T14:37:06.734102Z",
"structure_string": "Co2 Sb4 Br4 O6\n1.0\n5.255174 -0.022902 0.030896\n0.992398 8.015466 0.061895\n1.123839 0.250242 7.875437\nCo Sb Br O\n2 4 4 6\ndirect\n0.528607 0.286518 0.483170 Co\n0.471392 0.713482 0.516830 Co\n0.100580 0.033715 0.299423 Sb\n0.073935 0.481887 0.291736 Sb\n0.899419 0.966285 0.700577 Sb\n0.926065 0.518113 0.708264 Sb\n0.649150 0.788383 0.213056 Br\n0.350849 0.211617 0.786945 Br\n0.752465 0.305424 0.124004 Br\n0.247535 0.694577 0.875997 Br\n0.216653 0.914011 0.517692 O\n0.770059 0.752700 0.637586 O\n0.765295 0.465805 0.484864 O\n0.234705 0.534195 0.515137 O\n0.783346 0.085989 0.482308 O\n0.229941 0.247301 0.362414 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.04825675722302385,
"volume": 331.5597839708595,
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"formula_full": "Co2 Sb4 Br4 O6",
"formula_reduced": "CoSb2Br2O3",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 2
},
{
"id": "jvasp-11379",
"created_at": "2022-09-04T14:37:07.691850Z",
"updated_at": "2022-09-04T14:37:07.691862Z",
"structure_string": "Rb4 V2 Cu2 S8\n1.0\n5.308064 0.000000 1.234191\n2.654031 6.629382 0.617096\n0.021619 0.000000 11.938693\nRb V Cu S\n4 2 2 8\ndirect\n0.053625 0.250000 0.892749 Rb\n0.696375 0.250000 0.607251 Rb\n0.303625 0.750000 0.392749 Rb\n0.946374 0.750000 0.107251 Rb\n0.874999 0.250000 0.250000 V\n0.125000 0.750000 0.750000 V\n0.625000 0.750000 0.750000 Cu\n0.375000 0.250000 0.250000 Cu\n0.397032 0.558788 0.858028 S\n0.313848 0.941212 0.641973 S\n0.044180 0.558788 0.641972 S\n0.744940 0.941212 0.858028 S\n0.255060 0.058788 0.141972 S\n0.686152 0.058788 0.358027 S\n0.955819 0.441212 0.358028 S\n0.602967 0.441212 0.141972 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.2716270251008233,
"density_atomic": 0.038101045880164545,
"volume": 419.93597893147654,
"volume_molar": 15.805709845710915,
"formula_full": "Rb4 V2 Cu2 S8",
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"spacegroup": 70
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{
"id": "jvasp-44414",
"created_at": "2022-09-04T14:37:07.817613Z",
"updated_at": "2022-09-04T14:37:07.817639Z",
"structure_string": "Li4 Mn6 W2 O16\n1.0\n5.818817 -0.025088 0.090496\n-2.931135 5.076875 -0.180993\n0.150630 -0.260898 9.672049\nLi Mn W O\n4 6 2 16\ndirect\n0.342088 0.656089 0.907028 Li\n0.019168 0.015594 0.989711 Li\n-0.019168 -0.003573 0.489711 Li\n0.657912 0.314001 0.407028 Li\n0.837036 0.659869 0.715508 Mn\n0.336648 0.166436 0.711015 Mn\n0.828063 0.169598 0.714806 Mn\n0.171937 0.341535 0.214806 Mn\n0.162964 0.822833 0.215508 Mn\n0.663352 0.829790 0.211015 Mn\n0.322442 0.646498 0.485337 W\n0.677558 0.324057 0.985337 W\n0.363542 0.211364 0.091838 O\n0.848958 0.683795 0.085418 O\n0.663701 0.325383 0.612193 O\n0.532523 0.025545 0.852382 O\n0.528331 0.477566 0.843910 O\n0.636458 0.847823 0.591839 O\n0.467477 0.493022 0.352382 O\n0.022541 0.500402 0.347526 O\n0.140782 0.346847 0.593882 O\n-0.001130 0.007508 0.803369 O\n0.001130 0.008638 0.303369 O\n0.336299 0.661683 0.112193 O\n0.977459 0.477860 0.847526 O\n0.151042 0.834837 0.585418 O\n0.471669 0.949236 0.343910 O\n0.859218 0.206066 0.093882 O\n",
"nsites": 28,
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"elements": [
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"W",
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],
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"density_atomic": 0.09833511624938021,
"volume": 284.7405999804925,
"volume_molar": 6.1240999041763535,
"formula_full": "Li4 Mn6 W2 O16",
"formula_reduced": "Li2Mn3WO8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-21357",
"created_at": "2022-09-04T14:37:14.310854Z",
"updated_at": "2022-09-04T14:37:14.310881Z",
"structure_string": "Zn2 Si4 Ni2 O12\n1.0\n5.168759 0.128755 1.203999\n1.446706 6.468679 0.532737\n0.186351 -0.104935 6.646416\nZn Si Ni O\n2 4 2 12\ndirect\n0.750000 0.239393 0.760609 Zn\n0.250001 0.760609 0.239393 Zn\n0.239977 0.217425 0.389330 Si\n0.260022 0.610671 0.782577 Si\n0.739977 0.389330 0.217425 Si\n0.760023 0.782577 0.610671 Si\n0.249999 0.096371 0.903632 Ni\n0.750000 0.903633 0.096369 Ni\n0.645897 0.960583 0.794533 O\n0.854104 0.205467 0.039419 O\n0.628140 0.623615 0.134386 O\n0.871860 0.865616 0.376386 O\n0.371860 0.376385 0.865615 O\n0.014549 0.610856 0.673118 O\n0.985450 0.389146 0.326883 O\n0.514551 0.673118 0.610857 O\n0.354103 0.039419 0.205468 O\n0.485451 0.326884 0.389144 O\n0.128140 0.134385 0.623615 O\n0.145897 0.794534 0.960582 O\n",
"nsites": 20,
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"elements": [
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"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Si-Zn",
"density": 4.17710917185486,
"density_atomic": 0.0910528020489032,
"volume": 219.65276795389863,
"volume_molar": 6.613899434709973,
"formula_full": "Zn2 Si4 Ni2 O12",
"formula_reduced": "ZnSi2NiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-8612",
"created_at": "2022-09-04T14:37:09.824606Z",
"updated_at": "2022-09-04T14:37:09.824626Z",
"structure_string": "Ba1 Nd1 Co2 O5\n1.0\n3.914817 -0.000000 0.000000\n0.000000 3.915295 0.000000\n0.000000 0.000000 7.515134\nBa Nd Co O\n1 1 2 5\ndirect\n0.500000 0.499999 0.500000 Ba\n0.500000 0.499999 0.000000 Nd\n0.000000 0.000000 0.759115 Co\n0.000000 0.000000 0.240885 Co\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.797728 O\n0.500000 0.000000 0.202271 O\n0.000000 0.499999 0.797697 O\n0.000000 0.499999 0.202302 O\n",
"nsites": 9,
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"elements": [
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"Nd",
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],
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"density": 6.911364287543966,
"density_atomic": 0.07813215902632122,
"volume": 115.18944455340181,
"volume_molar": 7.707633879631123,
"formula_full": "Ba1 Nd1 Co2 O5",
"formula_reduced": "BaNdCo2O5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 123
},
{
"id": "jvasp-52844",
"created_at": "2022-09-04T14:37:09.659047Z",
"updated_at": "2022-09-04T14:37:09.659066Z",
"structure_string": "Na4 H4 C4 O12\n1.0\n0.000000 3.422984 -0.023299\n9.739693 0.000000 0.000000\n0.000000 -2.915614 -7.427077\nNa H C O\n4 4 4 12\ndirect\n0.424830 0.504096 0.212751 Na\n0.575169 0.004096 0.287249 Na\n0.575170 0.495904 0.787249 Na\n0.424831 0.995904 0.712751 Na\n0.694399 0.741426 0.654375 H\n0.305602 0.241426 0.845626 H\n0.305601 0.258574 0.345625 H\n0.694398 0.758574 0.154375 H\n0.784184 0.261687 0.573322 C\n0.215817 0.761687 0.926679 C\n0.215817 0.738312 0.426679 C\n0.784183 0.238312 0.073321 C\n0.500295 0.328631 0.435335 O\n0.194922 0.868026 0.431235 O\n0.805077 0.368026 0.068766 O\n0.805078 0.131974 0.568766 O\n0.194923 0.631974 0.931235 O\n0.988179 0.662765 0.297026 O\n0.011821 0.162765 0.202975 O\n0.011821 0.337235 0.702975 O\n0.988180 0.837235 0.797026 O\n0.499705 0.671369 0.564666 O\n0.500296 0.171369 0.935335 O\n0.499704 0.828631 0.064665 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.2474786372441,
"density_atomic": 0.09666834190254485,
"volume": 248.27155951630309,
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"formula_full": "Na4 H4 C4 O12",
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"spacegroup": 14
},
{
"id": "jvasp-48157",
"created_at": "2022-09-04T14:37:07.801733Z",
"updated_at": "2022-09-04T14:37:07.801760Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n6.249300 -0.289034 -0.077616\n-2.448185 5.928068 -0.013612\n-1.916273 -1.864212 7.359370\nLi V P O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.585665 0.308007 0.769024 V\n0.414337 0.691994 0.230976 V\n0.157638 0.430980 0.779461 P\n0.545522 0.771705 0.681828 P\n0.454480 0.228296 0.318172 P\n0.842363 0.569022 0.220539 P\n0.441367 0.006728 0.210370 O\n0.287296 0.312204 0.199216 O\n0.738665 0.435585 0.367010 O\n0.118075 0.646495 0.290342 O\n0.599682 0.794887 0.502557 O\n0.400320 0.205115 0.497443 O\n0.558633 -0.006728 0.789629 O\n0.261337 0.564416 0.632990 O\n0.712705 0.687797 0.800783 O\n0.790081 0.785174 0.237052 O\n0.209921 0.214827 0.762948 O\n0.292426 0.604762 0.967084 O\n0.881927 0.353506 0.709658 O\n0.707576 0.395239 0.032916 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.894104094724969,
"density_atomic": 0.08269817456748924,
"volume": 266.0276374304489,
"volume_molar": 7.282072175710946,
"formula_full": "Li2 V2 P4 O14",
"formula_reduced": "LiVP2O7",
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"spacegroup": 2
},
{
"id": "jvasp-57028",
"created_at": "2022-09-04T14:37:07.783107Z",
"updated_at": "2022-09-04T14:37:07.783134Z",
"structure_string": "Sr2 Lu2 Cu2 Se6\n1.0\n4.048643 0.000000 0.000000\n-2.024321 6.745275 -0.000000\n0.000000 0.000000 10.394591\nSr Lu Cu Se\n2 2 2 6\ndirect\n0.248131 0.496263 0.250000 Sr\n0.751869 0.503738 0.750000 Sr\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.470448 0.940897 0.750000 Cu\n0.529552 0.059104 0.250000 Cu\n0.638342 0.276685 0.439661 Se\n0.078371 0.156742 0.750000 Se\n0.361658 0.723316 0.939661 Se\n0.638342 0.276685 0.060339 Se\n0.921629 0.843258 0.250000 Se\n0.361658 0.723316 0.560339 Se\n",
"nsites": 12,
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],
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"density_atomic": 0.042273158383620967,
"volume": 283.8680727638625,
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"formula_full": "Sr2 Lu2 Cu2 Se6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "jvasp-10478",
"created_at": "2022-09-04T14:37:13.444793Z",
"updated_at": "2022-09-04T14:37:13.444813Z",
"structure_string": "K1 Li6 Ta1 O6\n1.0\n5.222864 0.002401 -1.031268\n-1.255257 5.069778 -1.031268\n0.001878 0.002401 5.323703\nK Li Ta O\n1 6 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.344323 -0.000000 0.655676 Li\n-0.000000 0.655677 0.344323 Li\n0.344322 0.655677 -0.000000 Li\n0.000000 0.344323 0.655676 Li\n0.655677 -0.000000 0.344322 Li\n0.655676 0.344323 -0.000001 Li\n0.000000 0.000000 0.000000 Ta\n0.272672 0.914734 0.272672 O\n0.272673 0.272672 0.914733 O\n0.727327 0.085266 0.727327 O\n0.727327 0.727328 0.085266 O\n0.085266 0.727328 0.727327 O\n0.914733 0.272672 0.272672 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09928588009424547,
"volume": 141.00695876101148,
"volume_molar": 6.0654553842737595,
"formula_full": "K1 Li6 Ta1 O6",
"formula_reduced": "KLi6TaO6",
"formula_anonymous": "ABC6D6",
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"spacegroup": 166
},
{
"id": "jvasp-49658",
"created_at": "2022-09-04T14:37:07.781928Z",
"updated_at": "2022-09-04T14:37:07.781962Z",
"structure_string": "Ca2 Pr2 Mn4 O12\n1.0\n5.409391 0.000000 0.000000\n0.000000 5.434340 0.000000\n0.000000 0.000000 7.636362\nCa Pr Mn O\n2 2 4 12\ndirect\n0.492181 0.710884 0.000000 Ca\n0.992181 0.289116 0.500000 Ca\n0.006832 0.217082 0.000000 Pr\n0.506832 0.782918 0.500000 Pr\n0.000376 0.749085 0.750388 Mn\n0.000376 0.749085 0.249611 Mn\n0.500376 0.250915 0.250388 Mn\n0.500376 0.250915 0.749611 Mn\n0.784795 0.034680 0.710904 O\n0.719039 0.531381 0.284856 O\n0.719039 0.531381 0.715144 O\n0.565977 0.263752 0.000000 O\n0.426566 0.239378 0.500000 O\n0.219039 0.468619 0.784856 O\n0.284795 0.965320 0.210904 O\n0.219039 0.468619 0.215144 O\n0.784795 0.034680 0.289096 O\n0.065978 0.736248 0.500000 O\n0.284795 0.965320 0.789096 O\n0.926566 0.760622 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.723334697697204,
"density_atomic": 0.08909396911755708,
"volume": 224.4820855787729,
"volume_molar": 6.759313587268683,
"formula_full": "Ca2 Pr2 Mn4 O12",
"formula_reduced": "CaPrMn2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 31
},
{
"id": "jvasp-107623",
"created_at": "2022-09-04T14:37:03.921280Z",
"updated_at": "2022-09-04T14:37:03.921299Z",
"structure_string": "Rb2 Y1 Cu1 Cl6\n1.0\n6.291040 -0.000000 3.632134\n2.097013 5.931249 3.632134\n-0.000000 -0.000000 7.264267\nRb Y Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.754707 0.245293 0.245292 Cl\n0.245292 0.245293 0.754708 Cl\n0.245292 0.754708 0.754707 Cl\n0.245292 0.754708 0.245292 Cl\n0.754707 0.245293 0.754707 Cl\n0.754707 0.754708 0.245292 Cl\n",
"nsites": 10,
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],
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"volume": 271.05685905038274,
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"formula_full": "Rb2 Y1 Cu1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}