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{
"id": "jvasp-85481",
"created_at": "2022-09-04T14:35:58.055722Z",
"updated_at": "2022-09-04T14:35:58.055738Z",
"structure_string": "Ca2 Fe1 W1 O6\n1.0\n4.675528 -0.001231 2.700595\n1.573733 4.398941 2.676541\n-0.005478 -0.034439 5.408853\nCa Fe W O\n2 1 1 6\ndirect\n0.247517 0.240251 0.264599 Ca\n0.752494 0.759747 0.735401 Ca\n0.500000 0.499999 0.500001 Fe\n0.000001 0.000003 0.000000 W\n0.249544 0.666584 0.834191 O\n0.206286 0.795215 0.293848 O\n0.793713 0.204788 0.706149 O\n0.295066 0.205077 0.705727 O\n0.750446 0.333414 0.165808 O\n0.704932 0.794918 0.294278 O\n",
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{
"id": "jvasp-49746",
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"updated_at": "2022-09-04T14:35:58.125173Z",
"structure_string": "Zn2 As2 O7\n1.0\n4.855509 0.000000 -0.078461\n-0.786298 4.272114 3.274429\n-0.786298 -4.272114 3.274429\nZn As O\n2 2 7\ndirect\n-0.000000 0.306477 0.693523 Zn\n-0.000000 0.693523 0.306477 Zn\n0.403846 0.232472 0.232472 As\n0.596154 0.767528 0.767528 As\n0.271656 0.592885 0.592885 O\n0.212791 0.065406 0.400478 O\n0.212791 0.400478 0.065406 O\n0.500000 0.000000 0.000000 O\n0.787209 0.599522 0.934594 O\n0.787209 0.934594 0.599522 O\n0.728343 0.407115 0.407115 O\n",
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{
"id": "jvasp-97613",
"created_at": "2022-09-04T14:35:58.276202Z",
"updated_at": "2022-09-04T14:35:58.276221Z",
"structure_string": "Ba7 Ir6 O19\n1.0\n5.808647 0.000000 0.000000\n-2.904323 7.385456 -1.244606\n0.000000 0.019467 11.121155\nBa Ir O\n7 6 19\ndirect\n0.801486 0.602971 0.408238 Ba\n0.198515 0.397030 0.591762 Ba\n0.572629 0.145257 0.162505 Ba\n0.427373 0.854744 0.837495 Ba\n0.854652 0.709302 0.053832 Ba\n0.145350 0.290700 0.946168 Ba\n0.500000 0.000000 0.500000 Ba\n0.021978 0.043956 0.323259 Ir\n0.343406 0.686811 0.217632 Ir\n0.656596 0.313190 0.782369 Ir\n0.181466 0.362932 0.265822 Ir\n0.818535 0.637069 0.734178 Ir\n0.978024 0.956045 0.676741 Ir\n0.991659 0.517802 0.837117 O\n0.473857 0.482199 0.162883 O\n0.359745 0.249021 0.368974 O\n0.000000 0.000000 0.500000 O\n0.889277 0.249021 0.368974 O\n0.526144 0.517802 0.837117 O\n0.008343 0.482199 0.162883 O\n0.176600 0.855042 0.293746 O\n0.321558 0.144959 0.706254 O\n0.823402 0.144959 0.706254 O\n0.678444 0.855042 0.293746 O\n0.394924 0.789847 0.062504 O\n0.605077 0.210154 0.937497 O\n0.054648 0.109297 0.148942 O\n0.945353 0.890704 0.851058 O\n0.702595 0.405189 0.612165 O\n0.297407 0.594812 0.387835 O\n0.640257 0.750980 0.631026 O\n0.110725 0.750980 0.631026 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Ba-Ir-O",
"density": 8.41548590418449,
"density_atomic": 0.06705322836105428,
"volume": 477.23280119628333,
"volume_molar": 8.981134700290983,
"formula_full": "Ba7 Ir6 O19",
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"formula_anonymous": "A6B7C19",
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"spacegroup": 12
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{
"id": "jvasp-48268",
"created_at": "2022-09-04T14:35:58.317857Z",
"updated_at": "2022-09-04T14:35:58.317872Z",
"structure_string": "Li1 Co3 O6\n1.0\n4.222495 -2.437859 0.000447\n4.218588 2.431090 0.000223\n-1.407444 0.812588 4.750398\nLi Co O\n1 3 6\ndirect\n0.666668 0.666667 -0.000000 Li\n0.497198 0.005608 0.500001 Co\n0.166667 0.666668 0.500000 Co\n0.836138 0.327726 0.500001 Co\n0.240804 0.994160 0.704887 O\n0.092530 0.339175 0.295113 O\n0.765039 0.994160 0.295113 O\n0.568295 0.339175 0.704887 O\n0.438580 0.666668 0.299960 O\n0.894755 0.666668 0.700041 O\n",
"nsites": 10,
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"elements": [
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"density": 4.758304685572211,
"density_atomic": 0.10243615303634598,
"volume": 97.62178394625812,
"volume_molar": 5.878921241666747,
"formula_full": "Li1 Co3 O6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 12
},
{
"id": "jvasp-48323",
"created_at": "2022-09-04T14:35:58.472154Z",
"updated_at": "2022-09-04T14:35:58.472178Z",
"structure_string": "Li10 Mn2 O6 F2\n1.0\n-1.850615 -4.577430 -4.255016\n-1.850615 4.577430 -4.255016\n3.757380 0.000000 -2.859945\nLi Mn O F\n10 2 6 2\ndirect\n0.961501 0.545720 0.243199 Li\n0.456979 0.052953 0.753343 Li\n0.197048 0.793021 0.496659 Li\n0.793021 0.197048 0.496659 Li\n0.769498 0.769498 0.727542 Li\n0.052953 0.456979 0.753343 Li\n0.545720 0.961501 0.243199 Li\n0.288499 0.704280 0.006804 Li\n0.704280 0.288499 0.006804 Li\n0.480502 0.480502 0.522461 Li\n0.256461 0.256461 0.248740 Mn\n-0.006461 -0.006461 0.001261 Mn\n0.981133 0.268867 0.125002 O\n0.268867 0.981133 0.125002 O\n0.223536 0.518411 0.373995 O\n0.518411 0.223536 0.373995 O\n0.731589 0.026464 0.876007 O\n0.026464 0.731589 0.876007 O\n0.772998 0.477002 0.625002 F\n0.477002 0.772998 0.625002 F\n",
"nsites": 20,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.670237728436593,
"density_atomic": 0.10265949683654176,
"volume": 194.81880017242574,
"volume_molar": 5.8661311866633,
"formula_full": "Li10 Mn2 O6 F2",
"formula_reduced": "Li5MnO3F",
"formula_anonymous": "ABC3D5",
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"spacegroup": 12
},
{
"id": "jvasp-90164",
"created_at": "2022-09-04T14:35:58.880171Z",
"updated_at": "2022-09-04T14:35:58.880199Z",
"structure_string": "Si1 N2 F6\n1.0\n0.188218 0.108668 -4.858741\n-2.699459 -4.534718 0.210681\n-2.577453 4.464277 0.000000\nSi N F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.689103 0.465659 0.732830 N\n0.310897 0.534340 0.267170 N\n0.259015 0.790427 0.895214 F\n0.172366 0.230266 0.884750 F\n0.172366 0.230267 0.345517 F\n0.740985 0.209572 0.104786 F\n0.827634 0.769733 0.115250 F\n0.827634 0.769733 0.654483 F\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "F-N-Si",
"density": 2.453730016967457,
"density_atomic": 0.07818854741403163,
"volume": 115.1063716830845,
"volume_molar": 7.702075251649033,
"formula_full": "Si1 N2 F6",
"formula_reduced": "Si(NF3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 12
},
{
"id": "jvasp-90404",
"created_at": "2022-09-04T14:35:58.912663Z",
"updated_at": "2022-09-04T14:35:58.912678Z",
"structure_string": "Tl2 Fe2 Se4\n1.0\n0.000000 -5.280855 -0.000000\n-5.280687 2.640427 2.782682\n-0.004333 -0.000000 -7.012218\nTl Fe Se\n2 2 4\ndirect\n0.177607 0.355216 0.624126 Tl\n0.822393 0.644785 0.375874 Tl\n0.751016 0.000000 0.000000 Fe\n0.248984 0.000000 0.000000 Fe\n0.535765 0.071528 0.285003 Se\n0.464236 0.928472 0.714997 Se\n0.169893 0.339785 0.076641 Se\n0.830108 0.660215 0.923360 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.099339733540442,
"density_atomic": 0.04089766543899956,
"volume": 195.61018738177876,
"volume_molar": 14.724901031288095,
"formula_full": "Tl2 Fe2 Se4",
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"spacegroup": 12
},
{
"id": "jvasp-86774",
"created_at": "2022-09-04T14:35:59.274421Z",
"updated_at": "2022-09-04T14:35:59.274456Z",
"structure_string": "Tl1 V5 Se8\n1.0\n3.483277 -0.000025 -0.657727\n-0.399153 8.790727 -2.113966\n-0.032841 0.012746 9.379196\nTl V Se\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.147270 0.492042 0.294607 V\n0.791714 0.159719 0.583363 V\n0.208288 0.840282 0.416637 V\n0.500001 0.500000 -0.000000 V\n0.852732 0.507960 0.705393 V\n0.662944 0.997260 0.325942 Se\n0.260161 0.347426 0.520283 Se\n0.070998 0.678158 0.142014 Se\n0.739841 0.652576 0.479718 Se\n0.929004 0.321843 0.857986 Se\n0.586215 0.315758 0.172456 Se\n0.337058 0.002741 0.674058 Se\n0.413787 0.684244 0.827544 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Se-Tl-V",
"density": 6.308767214825064,
"density_atomic": 0.048762946243180186,
"volume": 287.1032429046059,
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"formula_full": "Tl1 V5 Se8",
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"spacegroup": 12
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{
"id": "jvasp-4603",
"created_at": "2022-09-04T14:35:59.287184Z",
"updated_at": "2022-09-04T14:35:59.287200Z",
"structure_string": "Mn2 P2 S6\n1.0\n5.995433 0.000510 -0.900892\n-3.201087 5.069346 -0.900892\n0.001377 0.002498 6.767986\nMn P S\n2 2 6\ndirect\n0.332534 0.667466 0.000000 Mn\n0.667465 0.332535 0.000000 Mn\n0.057123 0.057123 0.171705 P\n0.942877 0.942878 0.828296 P\n0.410172 0.082898 0.251297 S\n0.917102 0.589829 0.748704 S\n0.245247 0.245248 0.751010 S\n0.754753 0.754754 0.248991 S\n0.589828 0.917103 0.748704 S\n0.082898 0.410172 0.251297 S\n",
"nsites": 10,
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],
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"density": 2.9396324997715637,
"density_atomic": 0.04860576327169572,
"volume": 205.73691938756645,
"volume_molar": 12.389766880806981,
"formula_full": "Mn2 P2 S6",
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},
{
"id": "jvasp-88565",
"created_at": "2022-09-04T14:35:59.333580Z",
"updated_at": "2022-09-04T14:35:59.333605Z",
"structure_string": "Ca4 Ni3 C5\n1.0\n3.685163 0.000000 0.750789\n1.635050 5.447119 1.394037\n0.015899 -0.010204 9.341458\nCa Ni C\n4 3 5\ndirect\n0.100387 0.198250 0.600977 Ca\n0.743870 0.675301 0.836958 Ca\n0.256129 0.324699 0.163043 Ca\n0.899612 0.801751 0.399024 Ca\n0.541717 0.752359 0.164207 Ni\n0.000000 0.000000 0.000000 Ni\n0.458282 0.247642 0.835794 Ni\n0.397656 0.516864 0.687824 C\n0.500000 0.000000 0.000000 C\n0.673939 0.262604 0.389517 C\n0.326060 0.737397 0.610483 C\n0.602343 0.483137 0.312176 C\n",
"nsites": 12,
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],
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"density_atomic": 0.06400313010389976,
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"formula_full": "Ca4 Ni3 C5",
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"spacegroup": 12
},
{
"id": "jvasp-89928",
"created_at": "2022-09-04T14:35:59.399317Z",
"updated_at": "2022-09-04T14:35:59.399335Z",
"structure_string": "Cu1 I4 N4\n1.0\n-1.556695 0.000000 8.111107\n-5.589777 2.722004 4.732709\n-5.589777 -2.722004 4.732709\nCu I N\n1 4 4\ndirect\n0.500000 0.000000 0.000000 Cu\n0.898569 0.248388 0.248388 I\n0.101431 0.751613 0.751613 I\n0.724957 0.647379 0.647379 I\n0.275042 0.352622 0.352622 I\n0.778259 0.661644 0.123963 N\n0.778259 0.123963 0.661644 N\n0.221741 0.338358 0.876038 N\n0.221741 0.876038 0.338358 N\n",
"nsites": 9,
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],
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"density": 5.038110267687076,
"density_atomic": 0.04353729919297908,
"volume": 206.71929969995384,
"volume_molar": 13.832141340019422,
"formula_full": "Cu1 I4 N4",
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"formula_anonymous": "AB4C4",
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"spacegroup": 12
},
{
"id": "jvasp-44482",
"created_at": "2022-09-04T14:35:59.798272Z",
"updated_at": "2022-09-04T14:35:59.798298Z",
"structure_string": "Li4 Nb1 Fe5 O12\n1.0\n4.880348 -0.000656 -0.185341\n-2.451262 4.220085 -0.185341\n-0.423190 -0.735100 9.910402\nLi Nb Fe O\n4 1 5 12\ndirect\n0.247343 0.581540 0.740874 Li\n0.418459 0.752656 0.259126 Li\n0.581541 0.247342 0.740874 Li\n0.752657 0.418458 0.259126 Li\n0.000000 0.000000 0.000000 Nb\n0.161608 0.838390 0.500000 Fe\n0.333382 0.666617 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.666618 0.333381 0.000000 Fe\n0.838391 0.161608 0.500000 Fe\n0.867032 0.525728 0.603126 O\n0.474271 0.132967 0.396874 O\n0.790624 0.790622 0.392466 O\n0.608527 0.608526 0.884194 O\n0.391473 0.391472 0.115806 O\n0.038056 0.684326 0.115823 O\n0.525729 0.867031 0.603126 O\n0.132968 0.474270 0.396874 O\n0.315673 -0.038056 0.884176 O\n0.684327 0.038056 0.115823 O\n0.209376 0.209376 0.607534 O\n-0.038056 0.315673 0.884176 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.847286386040027,
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"volume": 202.76364292799943,
"volume_molar": 5.550323630558141,
"formula_full": "Li4 Nb1 Fe5 O12",
"formula_reduced": "Li4NbFe5O12",
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}
]
}