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{
"id": "jvasp-11611",
"created_at": "2022-09-04T14:37:20.124959Z",
"updated_at": "2022-09-04T14:37:20.124982Z",
"structure_string": "Zn2 Cu1 As2 O8\n1.0\n-5.143490 0.019907 -0.049064\n2.030823 4.955688 0.030423\n-0.373850 -2.403410 -6.311256\nZn Cu As O\n2 1 2 8\ndirect\n0.766384 0.265737 0.815883 Zn\n0.233617 0.734264 0.184117 Zn\n0.500001 0.500001 0.500000 Cu\n0.134245 0.860615 0.725013 As\n0.865756 0.139386 0.274987 As\n0.731834 0.294088 0.509619 O\n0.268167 0.705913 0.490381 O\n0.634281 0.797647 0.147645 O\n0.365720 0.202354 0.852355 O\n0.909591 0.348129 0.121937 O\n0.813970 0.873367 0.666726 O\n0.186031 0.126634 0.333274 O\n0.090410 0.651872 0.878063 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-O-Zn",
"density": 4.873327943872567,
"density_atomic": 0.08079634265967128,
"volume": 160.89837203100066,
"volume_molar": 7.453481880196407,
"formula_full": "Zn2 Cu1 As2 O8",
"formula_reduced": "Zn2Cu(AsO4)2",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 2
},
{
"id": "jvasp-10040",
"created_at": "2022-09-04T14:38:08.516875Z",
"updated_at": "2022-09-04T14:38:08.516900Z",
"structure_string": "Zn2 Cr1 W1 O6\n1.0\n5.203279 0.017974 0.009529\n2.585946 4.515298 0.002246\n2.587857 1.513598 4.596635\nZn Cr W O\n2 1 1 6\ndirect\n0.768775 0.752142 0.741606 Zn\n0.235689 0.218958 0.341026 Zn\n0.518413 0.501746 0.492745 Cr\n0.014563 0.997905 0.004269 W\n0.136034 0.770789 0.732985 O\n0.902242 0.247552 0.238228 O\n0.643305 0.885552 0.238174 O\n0.787406 0.374834 0.733047 O\n0.264261 0.626625 0.238173 O\n0.391491 0.119397 0.732997 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-O-W-Zn",
"density": 7.133916103238951,
"density_atomic": 0.09285939809550021,
"volume": 107.68969221312001,
"volume_molar": 6.4852248490848465,
"formula_full": "Zn2 Cr1 W1 O6",
"formula_reduced": "Zn2CrWO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.68777392,
"spacegroup": 146
},
{
"id": "jvasp-9501",
"created_at": "2022-09-04T14:37:09.545926Z",
"updated_at": "2022-09-04T14:37:09.545942Z",
"structure_string": "Zn2 Cr2 Si2 O10\n1.0\n5.163559 -0.063407 -0.041709\n-1.225568 5.275725 -0.007075\n-1.835678 -2.374026 6.310064\nZn Cr Si O\n2 2 2 10\ndirect\n0.306311 0.174367 0.794119 Zn\n0.702183 0.815493 0.234959 Zn\n0.004252 0.494918 0.514559 Cr\n0.004248 0.494925 0.014562 Cr\n0.690238 0.831573 0.752487 Si\n0.318267 0.158276 0.276623 Si\n0.742140 0.689270 0.933102 O\n0.947965 0.842619 0.652534 O\n0.266349 0.300582 0.096010 O\n0.060551 0.147213 0.376591 O\n0.629111 0.304879 0.466906 O\n0.323092 0.846224 0.165067 O\n0.379402 0.684940 0.562202 O\n0.685390 0.143623 0.864030 O\n0.896677 0.543878 0.254174 O\n0.111804 0.445963 0.774944 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si-Zn",
"density": 4.384629399906571,
"density_atomic": 0.09368091348986521,
"volume": 170.79252756999372,
"volume_molar": 6.428354011141769,
"formula_full": "Zn2 Cr2 Si2 O10",
"formula_reduced": "ZnCrSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.4024892375,
"spacegroup": 2
},
{
"id": "jvasp-21355",
"created_at": "2022-09-04T14:37:16.148310Z",
"updated_at": "2022-09-04T14:37:16.148331Z",
"structure_string": "Zn2 Cr2 Si4 O12\n1.0\n5.175558 0.165729 1.245156\n1.517016 6.669912 0.445026\n0.196918 -0.215300 6.848503\nZn Cr Si O\n2 2 4 12\ndirect\n0.750001 0.240430 0.759570 Zn\n0.250002 0.759570 0.240432 Zn\n0.249999 0.100834 0.899166 Cr\n0.750000 0.899168 0.100834 Cr\n0.233205 0.218062 0.387400 Si\n0.266795 0.612600 0.781938 Si\n0.733205 0.387400 0.218063 Si\n0.766796 0.781938 0.612600 Si\n0.646537 0.966228 0.787302 O\n0.853465 0.212698 0.033772 O\n0.622967 0.615338 0.145036 O\n0.877034 0.854966 0.384663 O\n0.377034 0.384661 0.854965 O\n0.020840 0.619033 0.675167 O\n0.979161 0.380967 0.324834 O\n0.520841 0.675167 0.619035 O\n0.353464 0.033772 0.212699 O\n0.479162 0.324834 0.380966 O\n0.122967 0.145034 0.615338 O\n0.146537 0.787302 0.966228 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si-Zn",
"density": 3.839723528055495,
"density_atomic": 0.0857778726443719,
"volume": 233.16036389615746,
"volume_molar": 7.020622655177411,
"formula_full": "Zn2 Cr2 Si4 O12",
"formula_reduced": "ZnCr(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.6364566000000003,
"spacegroup": 15
},
{
"id": "jvasp-112339",
"created_at": "2022-09-04T14:38:27.159638Z",
"updated_at": "2022-09-04T14:38:27.159665Z",
"structure_string": "Zn2 Cr4 Se4 S4\n1.0\n6.309722 -0.000000 3.642919\n2.103241 5.948862 3.642919\n-0.000000 -0.000000 7.285839\nZn Cr Se S\n2 4 4 4\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.638033 0.120656 0.120656 Cr\n0.120656 0.638033 0.120656 Cr\n0.120656 0.120656 0.638034 Cr\n0.120656 0.120656 0.120656 Cr\n0.905763 0.364745 0.364746 Se\n0.364745 0.905762 0.364746 Se\n0.364745 0.364745 0.905763 Se\n0.364745 0.364745 0.364746 Se\n0.343405 0.885531 0.885532 S\n0.885531 0.343405 0.885532 S\n0.885531 0.885531 0.343405 S\n0.885531 0.885531 0.885532 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"Se",
"S"
],
"chemical_system": "Cr-S-Se-Zn",
"density": 4.753713811178267,
"density_atomic": 0.051192265088203216,
"volume": 273.47881512721284,
"volume_molar": 11.763770854100665,
"formula_full": "Zn2 Cr4 Se4 S4",
"formula_reduced": "ZnCr2(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.274743133333334,
"spacegroup": 216
},
{
"id": "jvasp-9526",
"created_at": "2022-09-04T14:37:18.819137Z",
"updated_at": "2022-09-04T14:37:18.819164Z",
"structure_string": "Zn2 Cr2 S2 F10\n1.0\n5.970665 -1.105257 0.080465\n0.614326 6.799544 1.162688\n1.889676 2.109252 6.592397\nZn Cr S F\n2 2 2 10\ndirect\n0.527563 0.347278 0.859624 Zn\n0.127411 -0.012986 0.475416 Zn\n0.043869 0.479792 0.454361 Cr\n0.029557 0.462118 -0.030769 Cr\n0.341154 0.045320 0.843124 S\n0.461595 0.144291 0.532629 S\n0.115158 0.192619 0.160724 F\n-0.073368 0.172191 0.555780 F\n0.955129 0.729019 0.772441 F\n0.187004 0.781215 0.359007 F\n0.339679 0.444040 0.344439 F\n0.706463 0.312541 0.065522 F\n0.749018 0.529373 0.560714 F\n0.358873 0.582249 0.855790 F\n0.982112 0.563906 0.178894 F\n0.080800 0.376260 0.745185 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"S",
"F"
],
"chemical_system": "Cr-F-S-Zn",
"density": 3.1949540350925094,
"density_atomic": 0.06296423590706764,
"volume": 254.11250957790193,
"volume_molar": 9.564383134718586,
"formula_full": "Zn2 Cr2 S2 F10",
"formula_reduced": "ZnCrSF5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 0.3693286515625,
"spacegroup": 1
},
{
"id": "jvasp-111756",
"created_at": "2022-09-04T14:38:41.284919Z",
"updated_at": "2022-09-04T14:38:41.284944Z",
"structure_string": "Zn1 Cr4 Cu1 Se8\n1.0\n6.414800 -0.000000 3.703587\n2.138267 6.047932 3.703587\n-0.000000 -0.000000 7.407173\nZn Cr Cu Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.631116 0.122961 0.122961 Cr\n0.122961 0.631115 0.122961 Cr\n0.122961 0.122961 0.631115 Cr\n0.122961 0.122961 0.122961 Cr\n0.750000 0.750000 0.750000 Cu\n0.351570 0.882810 0.882810 Se\n0.882810 0.351569 0.882810 Se\n0.882811 0.882810 0.351570 Se\n0.882811 0.882810 0.882810 Se\n0.905039 0.364987 0.364987 Se\n0.364987 0.905039 0.364987 Se\n0.364987 0.364987 0.905039 Se\n0.364987 0.364987 0.364987 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cr",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Se-Zn",
"density": 5.597057292369471,
"density_atomic": 0.04871755987471884,
"volume": 287.3707147074307,
"volume_molar": 12.36133495907107,
"formula_full": "Zn1 Cr4 Cu1 Se8",
"formula_reduced": "ZnCr4CuSe8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 2.459569813095239,
"spacegroup": 216
},
{
"id": "jvasp-108609",
"created_at": "2022-09-04T14:38:27.100852Z",
"updated_at": "2022-09-04T14:38:27.100871Z",
"structure_string": "Zn1 Cr1 Cu3 Se4\n1.0\n5.690611 -0.000000 0.000000\n0.000000 5.690611 0.000000\n0.000000 -0.000000 5.690611\nZn Cr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.248047 0.248047 0.248047 Se\n0.751952 0.751952 0.248047 Se\n0.248047 0.751952 0.751952 Se\n0.751952 0.248047 0.751952 Se\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cr-Cu-Se-Zn",
"density": 5.621802985672384,
"density_atomic": 0.04883889309514286,
"volume": 184.27936076411754,
"volume_molar": 12.330624996492633,
"formula_full": "Zn1 Cr1 Cu3 Se4",
"formula_reduced": "ZnCrCu3Se4",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.9602302907407412,
"spacegroup": 215
},
{
"id": "jvasp-111482",
"created_at": "2022-09-04T14:38:40.790075Z",
"updated_at": "2022-09-04T14:38:40.790107Z",
"structure_string": "Zn1 Cr4 Cd1 Se8\n1.0\n6.552737 0.000000 3.783224\n2.184245 6.177979 3.783224\n0.000000 0.000000 7.566449\nZn Cr Cd Se\n1 4 1 8\ndirect\n0.500001 0.500000 0.499999 Zn\n0.623879 0.125374 0.125374 Cr\n0.125375 0.623878 0.125374 Cr\n0.125374 0.125374 0.623878 Cr\n0.125374 0.125374 0.125374 Cr\n0.750001 0.750000 0.749999 Cd\n0.329885 0.890038 0.890037 Se\n0.890039 0.329884 0.890037 Se\n0.890039 0.890038 0.329883 Se\n0.890039 0.890038 0.890037 Se\n0.906073 0.364642 0.364641 Se\n0.364643 0.906072 0.364641 Se\n0.364643 0.364642 0.906072 Se\n0.364643 0.364642 0.364642 Se\n",
"nsites": 14,
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"elements": [
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"Cd",
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],
"chemical_system": "Cd-Cr-Se-Zn",
"density": 5.515889818781945,
"density_atomic": 0.045705320773044796,
"volume": 306.31006988264375,
"volume_molar": 13.176016835990838,
"formula_full": "Zn1 Cr4 Cd1 Se8",
"formula_reduced": "ZnCr4CdSe8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 2.327101191666667,
"spacegroup": 216
},
{
"id": "jvasp-21356",
"created_at": "2022-09-04T14:36:37.995727Z",
"updated_at": "2022-09-04T14:36:37.995753Z",
"structure_string": "Zn2 Co2 Si4 O12\n1.0\n5.139354 0.119213 1.187678\n1.425886 6.517269 0.541967\n0.158268 -0.094220 6.690871\nZn Co Si O\n2 2 4 12\ndirect\n0.750000 0.242086 0.757914 Zn\n0.250002 0.757914 0.242087 Zn\n0.249999 0.092652 0.907349 Co\n0.749999 0.907349 0.092652 Co\n0.239923 0.217272 0.390771 Si\n0.260077 0.609229 0.782729 Si\n0.739923 0.390770 0.217272 Si\n0.760078 0.782728 0.609230 Si\n0.647656 0.961311 0.788690 O\n0.852345 0.211309 0.038690 O\n0.626020 0.623457 0.136653 O\n0.873979 0.863348 0.376544 O\n0.373980 0.376542 0.863348 O\n0.010712 0.609956 0.675316 O\n0.989287 0.390044 0.324685 O\n0.510713 0.675316 0.609957 O\n0.352344 0.038689 0.211311 O\n0.489289 0.324685 0.390044 O\n0.126021 0.136651 0.623457 O\n0.147657 0.788690 0.961311 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si-Zn",
"density": 4.139170973714085,
"density_atomic": 0.09014757785177982,
"volume": 221.85842899610566,
"volume_molar": 6.680313441035069,
"formula_full": "Zn2 Co2 Si4 O12",
"formula_reduced": "ZnCo(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.468897950000001,
"spacegroup": 15
},
{
"id": "jvasp-49671",
"created_at": "2022-09-04T14:37:04.126194Z",
"updated_at": "2022-09-04T14:37:04.126219Z",
"structure_string": "Zn4 Co2 Sb2 O12\n1.0\n0.000000 5.143325 -0.017472\n7.631298 0.000000 0.000000\n0.000000 0.001578 -5.205582\nZn Co Sb O\n4 2 2 12\ndirect\n0.486298 0.250000 0.555879 Zn\n0.513703 0.750000 0.444120 Zn\n0.988163 0.250000 0.024460 Zn\n0.011838 0.750000 0.975539 Zn\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.326434 0.434158 0.314779 O\n0.614332 0.250000 0.925621 O\n0.673568 0.934158 0.685220 O\n0.128385 0.750000 0.574999 O\n0.183185 0.067059 0.822174 O\n0.816816 0.932941 0.177825 O\n0.183185 0.432941 0.822174 O\n0.326434 0.065842 0.314779 O\n0.871616 0.250000 0.425001 O\n0.673568 0.565842 0.685220 O\n0.816816 0.567060 0.177825 O\n0.385669 0.750000 0.074378 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb-Zn",
"density": 6.623744548402018,
"density_atomic": 0.09788559166006322,
"volume": 204.3201625572836,
"volume_molar": 6.152223895130216,
"formula_full": "Zn4 Co2 Sb2 O12",
"formula_reduced": "Zn2CoSbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.80584688,
"spacegroup": 11
},
{
"id": "jvasp-9494",
"created_at": "2022-09-04T14:38:32.205659Z",
"updated_at": "2022-09-04T14:38:32.205678Z",
"structure_string": "Zn2 Co2 P2 O10\n1.0\n5.256665 0.091017 -0.017231\n-0.753994 5.273889 -0.014372\n-1.882693 -2.235679 6.171270\nZn Co P O\n2 2 2 10\ndirect\n0.866789 0.719972 0.246460 Zn\n0.143401 0.271573 0.724453 Zn\n0.505081 0.995754 0.485445 Co\n0.505077 0.995749 0.985446 Co\n0.128932 0.308571 0.229068 P\n0.881216 0.682929 0.741821 P\n0.263619 0.234749 0.051494 O\n0.167686 0.117468 0.364639 O\n0.746523 0.756744 0.919392 O\n0.842469 0.874025 0.606242 O\n0.783955 0.383319 0.597436 O\n0.192288 0.695712 0.847623 O\n0.226214 0.608175 0.373457 O\n0.817867 0.295790 0.123276 O\n0.436190 0.090613 0.735740 O\n0.573957 0.900880 0.235142 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-Zn",
"density": 4.566301618007751,
"density_atomic": 0.09348881236747694,
"volume": 171.1434726233201,
"volume_molar": 6.44156301433025,
"formula_full": "Zn2 Co2 P2 O10",
"formula_reduced": "ZnCoPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.2221267875,
"spacegroup": 2
}
]
}