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{
"id": "jvasp-11095",
"created_at": "2022-09-04T14:38:11.953392Z",
"updated_at": "2022-09-04T14:38:11.953412Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n6.515463 -0.000125 3.761933\n2.171710 6.142686 3.761922\n-0.000129 -0.000105 7.524090\nCa Mn S\n2 4 8\ndirect\n0.874986 0.874969 0.875011 Ca\n0.125023 0.125032 0.124975 Ca\n0.500004 0.500005 0.499994 Mn\n0.500001 0.499978 0.000022 Mn\n-0.000006 0.500005 0.499996 Mn\n0.499988 0.000004 0.500006 Mn\n0.731923 0.731911 0.731917 S\n0.268066 0.268086 0.695789 S\n0.268070 0.695785 0.268082 S\n0.695797 0.268076 0.268077 S\n0.731926 0.304219 0.731918 S\n0.304216 0.731920 0.731926 S\n0.268072 0.268078 0.268084 S\n0.731931 0.731930 0.304202 S\n",
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"formula_full": "Ca2 Mn4 S8",
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{
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"updated_at": "2022-09-04T14:38:11.960853Z",
"structure_string": "Yb2 Y4 S8\n1.0\n6.793250 0.000000 -2.411191\n-3.392188 5.890815 -2.398640\n-0.008875 0.000000 7.208468\nYb Y S\n2 4 8\ndirect\n0.124999 0.749999 0.875000 Yb\n0.374999 0.250000 0.625000 Yb\n0.249999 0.628294 0.378294 Y\n0.621705 0.371705 0.250000 Y\n0.749999 0.871705 0.121705 Y\n0.878294 0.128295 0.750000 Y\n0.504072 0.999462 0.860183 S\n0.139816 0.143891 0.139280 S\n0.360183 0.499463 0.004073 S\n0.639279 0.643890 0.639816 S\n0.504610 0.000537 0.360720 S\n0.995926 0.856108 0.495389 S\n0.860720 0.500537 0.004610 S\n0.995389 0.356109 0.495927 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.048553652599334925,
"volume": 288.34081990757926,
"volume_molar": 12.40306431669466,
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{
"id": "jvasp-9920",
"created_at": "2022-09-04T14:38:05.896130Z",
"updated_at": "2022-09-04T14:38:05.896157Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n3.400426 0.000000 0.000000\n-1.700213 5.730999 0.000000\n-0.000000 -0.000000 11.351154\nCa Bi O\n2 4 8\ndirect\n0.384240 0.768479 0.750000 Ca\n0.615762 0.231522 0.250000 Ca\n0.868007 0.736014 0.077558 Bi\n0.131995 0.263987 0.922442 Bi\n0.868007 0.736014 0.422442 Bi\n0.131995 0.263987 0.577557 Bi\n0.224488 0.448978 0.378336 O\n0.775514 0.551023 0.621663 O\n0.775514 0.551023 0.878336 O\n0.224488 0.448978 0.121663 O\n0.974983 0.949964 0.250000 O\n0.025019 0.050037 0.750000 O\n0.500001 -0.000000 0.000000 O\n0.500001 -0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Bi-Ca-O",
"density": 7.837475615084359,
"density_atomic": 0.06328843536847513,
"volume": 221.2094503283233,
"volume_molar": 9.515388909424223,
"formula_full": "Ca2 Bi4 O8",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-45912",
"created_at": "2022-09-04T14:38:12.276761Z",
"updated_at": "2022-09-04T14:38:12.276789Z",
"structure_string": "Li1 Ti4 V1 O8\n1.0\n5.812915 0.013075 -0.014619\n-0.090223 5.877983 0.036609\n-2.843231 -2.944163 4.166530\nLi Ti V O\n1 4 1 8\ndirect\n0.500000 0.000001 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500001 0.500000 -0.000000 Ti\n0.000000 0.500000 0.000000 V\n0.239827 0.250000 -0.010639 O\n0.784928 0.255621 0.522419 O\n0.751089 0.752298 0.499180 O\n0.248733 0.748657 0.000784 O\n0.751269 0.251344 0.999216 O\n0.248912 0.247703 0.500820 O\n0.215073 0.744380 0.477581 O\n0.760174 0.750001 0.010639 O\n",
"nsites": 14,
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"elements": [
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"V",
"O"
],
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"density_atomic": 0.09807714217370522,
"volume": 142.74477915766028,
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"formula_full": "Li1 Ti4 V1 O8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 2
},
{
"id": "jvasp-34886",
"created_at": "2022-09-04T14:38:05.872001Z",
"updated_at": "2022-09-04T14:38:05.872026Z",
"structure_string": "Mg2 Ti4 O8\n1.0\n5.210067 -0.000000 3.008033\n1.736689 4.912098 3.008033\n0.000000 0.000000 6.016068\nMg Ti O\n2 4 8\ndirect\n0.875000 0.875000 0.874999 Mg\n0.125000 0.125000 0.125000 Mg\n0.500000 0.500000 0.499999 Ti\n0.500000 0.500000 -0.000001 Ti\n-0.000000 0.500000 0.500000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.258112 0.258112 0.258112 O\n0.741888 0.741888 0.274336 O\n0.274337 0.741888 0.741888 O\n0.741888 0.274337 0.741887 O\n0.725663 0.258112 0.258111 O\n0.258112 0.725663 0.258111 O\n0.258112 0.258112 0.725663 O\n0.741888 0.741888 0.741887 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.0909295345970015,
"volume": 153.965376178904,
"volume_molar": 6.622865482255078,
"formula_full": "Mg2 Ti4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-30934",
"created_at": "2022-09-04T14:38:28.790075Z",
"updated_at": "2022-09-04T14:38:28.790099Z",
"structure_string": "Ba8 Bi6\n1.0\n8.700253 0.000000 -3.076004\n-4.350127 7.534640 -3.076004\n-0.000000 -0.000000 9.228012\nBa Bi\n8 6\ndirect\n0.645417 0.645417 0.645418 Ba\n0.354582 0.500000 0.000000 Ba\n0.500000 -0.000000 0.354583 Ba\n-0.000000 0.354583 0.500000 Ba\n0.500000 -0.000000 0.854583 Ba\n-0.000000 0.854583 0.500000 Ba\n0.145417 0.145417 0.145417 Ba\n0.854582 0.500000 0.000000 Ba\n0.749999 0.875000 0.125000 Bi\n0.625000 0.375000 0.250000 Bi\n0.875000 0.125000 0.750000 Bi\n0.125000 0.750000 0.875000 Bi\n0.375000 0.250000 0.625000 Bi\n0.250000 0.625000 0.375000 Bi\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.457670697337103,
"density_atomic": 0.023143311259358493,
"volume": 604.926401546745,
"volume_molar": 26.02108528253414,
"formula_full": "Ba8 Bi6",
"formula_reduced": "Ba4Bi3",
"formula_anonymous": "A3B4",
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"spacegroup": 220
},
{
"id": "jvasp-117417",
"created_at": "2022-09-04T14:38:26.534813Z",
"updated_at": "2022-09-04T14:38:26.534840Z",
"structure_string": "Mg3 Fe3 O8\n1.0\n5.082674 -0.007461 2.948195\n1.694643 4.791849 2.948195\n-0.010569 -0.007461 5.875824\nMg Fe O\n3 3 8\ndirect\n-0.000000 0.000000 0.500000 Mg\n-0.000000 0.500000 0.000001 Mg\n0.500000 0.000000 0.000001 Mg\n0.368856 0.368857 0.368857 Fe\n0.631143 0.631144 0.631145 Fe\n0.000000 0.000000 0.000000 Fe\n0.230287 0.768018 0.768018 O\n0.757814 0.757816 0.757816 O\n0.768017 0.768018 0.230289 O\n0.768017 0.230288 0.768018 O\n0.231982 0.231982 0.769712 O\n0.231981 0.769713 0.231983 O\n0.769712 0.231982 0.231983 O\n0.242184 0.242185 0.242185 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.266319138809624,
"density_atomic": 0.09762462408472462,
"volume": 143.4064420862706,
"volume_molar": 6.168669858102212,
"formula_full": "Mg3 Fe3 O8",
"formula_reduced": "Mg3Fe3O8",
"formula_anonymous": "A3B3C8",
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"spacegroup": 166
},
{
"id": "jvasp-119264",
"created_at": "2022-09-04T14:38:28.818328Z",
"updated_at": "2022-09-04T14:38:28.818356Z",
"structure_string": "Sr2 Y2 Co2 O8\n1.0\n3.584498 0.004411 -1.059301\n-0.636030 7.139522 -2.122864\n-0.008174 -0.004901 6.566946\nSr Y Co O\n2 2 2 8\ndirect\n0.643359 0.321681 0.286725 Sr\n0.643379 0.821677 0.286717 Sr\n0.363333 0.681613 0.726505 Y\n0.363180 0.181607 0.726512 Y\n0.007168 0.003586 0.014326 Co\n0.007151 0.503583 0.014313 Co\n0.840723 0.420404 0.681483 O\n0.840758 0.920382 0.681487 O\n0.174129 0.587056 0.348230 O\n0.174103 0.087060 0.348245 O\n0.485677 0.492824 0.971358 O\n0.485690 0.992836 0.971378 O\n0.985753 0.742847 0.971375 O\n0.985609 0.242841 0.971356 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08334585705658516,
"volume": 167.9747559677156,
"volume_molar": 7.225483032601668,
"formula_full": "Sr2 Y2 Co2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-47619",
"created_at": "2022-09-04T14:38:05.823946Z",
"updated_at": "2022-09-04T14:38:05.823967Z",
"structure_string": "Li2 Co1 Ni3 O8\n1.0\n-2.854226 1.647888 4.660932\n0.000000 3.295777 -4.660932\n-2.829372 -1.633539 -4.650785\nLi Co Ni O\n2 1 3 8\ndirect\n0.876225 0.123776 0.628675 Li\n0.123776 0.876225 0.371325 Li\n0.500001 0.500000 0.500000 Co\n0.500001 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 -0.000000 Ni\n0.734823 0.708507 0.761137 O\n0.734823 0.265178 0.761137 O\n0.263053 0.736948 0.789158 O\n0.291494 0.265178 0.761137 O\n0.708507 0.734823 0.238862 O\n0.736948 0.263053 0.210841 O\n0.265178 0.734822 0.238862 O\n0.265178 0.291494 0.238862 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10713552059982791,
"volume": 130.675614601181,
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"formula_full": "Li2 Co1 Ni3 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-12314",
"created_at": "2022-09-04T14:38:12.337058Z",
"updated_at": "2022-09-04T14:38:12.337075Z",
"structure_string": "Ga4 Pb2 O8\n1.0\n5.311427 0.000000 0.000000\n-2.655714 4.721810 0.000000\n0.000000 -0.000000 8.632733\nGa Pb O\n4 2 8\ndirect\n0.709945 0.346644 0.447806 Ga\n0.363302 0.653356 0.552194 Ga\n0.709945 0.346644 0.052194 Ga\n0.363302 0.653356 0.947806 Ga\n0.022297 0.048209 0.250000 Pb\n0.974089 0.951791 0.750000 Pb\n0.873677 0.386957 0.250000 O\n0.486720 0.613043 0.750000 O\n0.679818 -0.000000 0.500000 O\n0.679818 -0.000000 0.000000 O\n0.369326 0.361804 0.439609 O\n0.007522 0.638196 0.560390 O\n0.007522 0.638196 0.939609 O\n0.369326 0.361804 0.060390 O\n",
"nsites": 14,
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],
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"density_atomic": 0.064663618301154,
"volume": 216.5050513381209,
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"formula_full": "Ga4 Pb2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 40
},
{
"id": "jvasp-51658",
"created_at": "2022-09-04T14:38:28.847890Z",
"updated_at": "2022-09-04T14:38:28.847913Z",
"structure_string": "Ni6 Bi4 S4\n1.0\n6.576314 -0.000000 -2.325078\n-3.288158 5.695255 -2.325078\n-0.000000 -0.000000 6.975235\nNi Bi S\n6 4 4\ndirect\n0.520650 0.270651 0.250000 Ni\n0.979349 0.229350 0.749999 Ni\n0.750000 0.979350 0.229349 Ni\n0.229349 0.750001 0.979349 Ni\n0.250000 0.520651 0.270650 Ni\n0.270650 0.250000 0.520650 Ni\n0.005674 0.005674 0.005674 Bi\n0.494326 0.500000 -0.000000 Bi\n0.000000 0.494326 0.500000 Bi\n0.500000 0.000000 0.494326 Bi\n0.000000 0.959954 0.500000 S\n0.959953 0.500000 -0.000000 S\n0.500000 0.000000 0.959952 S\n0.540046 0.540047 0.540046 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.366874921636457,
"density_atomic": 0.053588731441790736,
"volume": 261.2489533402579,
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"formula_full": "Ni6 Bi4 S4",
"formula_reduced": "Ni3(BiS)2",
"formula_anonymous": "A2B2C3",
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},
{
"id": "jvasp-44421",
"created_at": "2022-09-04T14:38:17.089972Z",
"updated_at": "2022-09-04T14:38:17.089997Z",
"structure_string": "Li2 Fe1 Si3 O8\n1.0\n5.061715 0.059029 -0.100887\n1.790591 5.890627 0.023285\n1.638704 1.074214 5.787475\nLi Fe Si O\n2 1 3 8\ndirect\n0.248312 0.645917 0.147467 Li\n0.777112 0.327868 0.862999 Li\n0.658556 0.301662 0.361755 Fe\n0.297578 0.120327 0.179373 Si\n0.331231 0.746430 0.609761 Si\n0.728469 0.880263 0.811393 Si\n0.983616 0.186776 0.123369 O\n0.063168 0.752083 0.840368 O\n0.438421 0.337736 0.107763 O\n0.340146 0.561985 0.462451 O\n0.712412 0.139198 0.668382 O\n0.286515 0.010294 0.457604 O\n0.506269 0.892892 0.059450 O\n0.628181 0.695171 0.709261 O\n",
"nsites": 14,
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],
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"density": 2.712732746733051,
"density_atomic": 0.0811091115429171,
"volume": 172.6069948700179,
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"formula_full": "Li2 Fe1 Si3 O8",
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"formula_anonymous": "AB2C3D8",
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}
]
}