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{
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{
"id": "jvasp-1100",
"created_at": "2022-09-04T14:37:14.535414Z",
"updated_at": "2022-09-04T14:37:14.535434Z",
"structure_string": "Sb8 Se12\n1.0\n4.041452 0.000000 0.000000\n0.000000 11.596570 0.000000\n0.000000 0.000000 12.061102\nSb Se\n8 12\ndirect\n0.750000 0.039756 0.146774 Sb\n0.250000 0.960244 0.853225 Sb\n0.250000 0.539756 0.353226 Sb\n0.750000 0.460244 0.646774 Sb\n0.250000 0.329858 0.026160 Sb\n0.750000 0.670142 0.973840 Sb\n0.750000 0.829858 0.473840 Sb\n0.250000 0.170142 0.526160 Sb\n0.250000 0.947336 0.371883 Se\n0.750000 0.052664 0.628116 Se\n0.250000 0.304277 0.712554 Se\n0.750000 0.695723 0.287445 Se\n0.750000 0.804277 0.787445 Se\n0.250000 0.868416 0.053756 Se\n0.750000 0.368416 0.446244 Se\n0.250000 0.631584 0.553756 Se\n0.250000 0.552664 0.871883 Se\n0.750000 0.131584 0.946244 Se\n0.250000 0.195723 0.212554 Se\n0.750000 0.447336 0.128116 Se\n",
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{
"id": "jvasp-49693",
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"updated_at": "2022-09-04T14:37:14.194722Z",
"structure_string": "Al4 Fe4 O12\n1.0\n4.852496 -0.000497 -0.000833\n0.000454 4.926671 -0.001774\n0.001159 0.002623 7.258385\nAl Fe O\n4 4 12\ndirect\n0.005165 0.040011 0.749893 Al\n0.505173 0.459996 0.249897 Al\n0.494827 0.540002 0.750104 Al\n0.994835 0.959988 0.250109 Al\n-0.000000 0.500000 0.500001 Fe\n0.500001 -0.000001 0.500001 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.360146 0.897058 0.749973 O\n0.860145 0.602940 0.249972 O\n0.333057 0.670327 0.075010 O\n0.833011 0.829644 0.924792 O\n0.166935 0.170323 0.424997 O\n0.833066 0.829676 0.575004 O\n0.666943 0.329671 0.924991 O\n0.166989 0.170355 0.075209 O\n0.639854 0.102941 0.250029 O\n0.333009 0.670357 0.424795 O\n0.666991 0.329642 0.575206 O\n0.139855 0.397059 0.750030 O\n",
"nsites": 20,
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"elements": [
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"density": 5.007721225528681,
"density_atomic": 0.11525802550846875,
"volume": 173.52370832112226,
"volume_molar": 5.224920983534907,
"formula_full": "Al4 Fe4 O12",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-49172",
"created_at": "2022-09-04T14:37:08.679354Z",
"updated_at": "2022-09-04T14:37:08.679369Z",
"structure_string": "Ho6 Sc2 O12\n1.0\n6.551328 0.010711 -0.250268\n-0.260420 6.546159 -0.250268\n0.010276 0.010711 6.556099\nHo Sc O\n6 2 12\ndirect\n0.438580 0.746806 0.931055 Ho\n0.746807 0.931055 0.438579 Ho\n0.561421 0.253193 0.068945 Ho\n0.068945 0.561420 0.253193 Ho\n0.253194 0.068945 0.561420 Ho\n0.931056 0.438579 0.746806 Ho\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.693305 0.929401 0.085975 O\n0.070599 0.914025 0.306695 O\n0.407008 0.537123 0.192962 O\n0.085976 0.693304 0.929401 O\n0.929402 0.085975 0.693304 O\n0.807038 0.592993 0.462877 O\n0.462878 0.807038 0.592992 O\n0.592993 0.462877 0.807038 O\n0.192962 0.407007 0.537123 O\n0.537123 0.192962 0.407007 O\n0.306696 0.070599 0.914025 O\n0.914025 0.306695 0.070598 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.507875543420438,
"density_atomic": 0.07111909057948188,
"volume": 281.21844412012314,
"volume_molar": 8.467685273997882,
"formula_full": "Ho6 Sc2 O12",
"formula_reduced": "Ho3ScO6",
"formula_anonymous": "AB3C6",
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"spacegroup": 148
},
{
"id": "jvasp-42799",
"created_at": "2022-09-04T14:37:31.508592Z",
"updated_at": "2022-09-04T14:37:31.508614Z",
"structure_string": "Li5 Mn1 Ni4 O10\n1.0\n-2.888113 -0.005585 0.015701\n1.425752 6.294798 0.036708\n-0.206924 -1.955025 -9.410960\nLi Mn Ni O\n5 1 4 10\ndirect\n0.399267 0.809011 0.202032 Li\n0.199949 0.399997 0.599995 Li\n0.000782 0.990992 0.997967 Li\n0.795841 0.605115 0.404232 Li\n0.604088 0.194886 0.795768 Li\n0.700023 0.400001 0.100001 Mn\n0.488982 0.998875 0.499798 Ni\n0.911007 0.801121 0.700202 Ni\n0.091387 0.200681 0.301236 Ni\n0.308624 0.599318 0.898765 Ni\n0.921451 0.909083 0.361127 O\n0.239337 0.494141 0.234366 O\n0.053641 0.080930 0.642796 O\n0.346315 0.719063 0.557201 O\n0.478560 0.890919 0.838876 O\n0.160710 0.305861 0.965637 O\n0.559921 0.121865 0.151913 O\n0.619696 0.277913 0.444402 O\n0.840118 0.678136 0.048088 O\n0.780295 0.522086 0.755602 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.709870518308188,
"density_atomic": 0.11710520206436786,
"volume": 170.78660595288355,
"volume_molar": 5.142504904854593,
"formula_full": "Li5 Mn1 Ni4 O10",
"formula_reduced": "Li5Mn(Ni2O5)2",
"formula_anonymous": "AB4C5D10",
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"spacegroup": 2
},
{
"id": "jvasp-34456",
"created_at": "2022-09-04T14:37:14.281399Z",
"updated_at": "2022-09-04T14:37:14.281418Z",
"structure_string": "Mg4 Bi2 P2 O12\n1.0\n5.325140 -0.000000 -0.000000\n-0.000000 6.565559 -2.858823\n0.000000 -0.009502 7.160958\nMg Bi P O\n4 2 2 12\ndirect\n0.250000 0.900617 0.708845 Mg\n0.250000 0.291155 0.099383 Mg\n0.750000 0.099383 0.291155 Mg\n0.750000 0.708845 0.900618 Mg\n0.750000 0.599006 0.400995 Bi\n0.250000 0.400994 0.599006 Bi\n0.250000 0.802268 0.197733 P\n0.750000 0.197733 0.802268 P\n0.750000 0.431557 0.893768 O\n0.007538 0.876346 0.123655 O\n0.500000 0.673103 0.673104 O\n0.000000 0.673103 0.673104 O\n0.250000 0.568444 0.106233 O\n0.507538 0.123655 0.876346 O\n0.750000 0.106233 0.568444 O\n0.250000 0.893767 0.431557 O\n0.992462 0.123655 0.876346 O\n0.000000 0.326897 0.326897 O\n0.500000 0.326897 0.326897 O\n0.492462 0.876346 0.123655 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Bi",
"P",
"O"
],
"chemical_system": "Bi-Mg-O-P",
"density": 5.104121094477684,
"density_atomic": 0.07992950586974693,
"volume": 250.22048844630652,
"volume_molar": 7.534315012298058,
"formula_full": "Mg4 Bi2 P2 O12",
"formula_reduced": "Mg2BiPO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.7449468900000005,
"spacegroup": 63
},
{
"id": "jvasp-43446",
"created_at": "2022-09-04T14:37:08.683736Z",
"updated_at": "2022-09-04T14:37:08.683759Z",
"structure_string": "Ag4 Ru4 O12\n1.0\n-5.055438 5.055438 -0.000000\n5.055438 0.000000 5.055438\n5.055438 5.055438 -0.000000\nAg Ru O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.427173 0.250000 0.822828 O\n0.177173 0.354345 0.572828 O\n0.177173 0.750000 0.177173 O\n0.572828 0.750000 0.572828 O\n0.427173 0.250000 0.427173 O\n0.572828 0.145655 0.177173 O\n0.822828 0.250000 0.822828 O\n0.572828 0.750000 0.177173 O\n0.427173 0.854346 0.822828 O\n0.822828 0.250000 0.427173 O\n0.822828 0.645655 0.427173 O\n0.177173 0.750000 0.572828 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ag-O-Ru",
"density": 6.60432386620444,
"density_atomic": 0.07739691215541074,
"volume": 258.4082419184965,
"volume_molar": 7.780854031886593,
"formula_full": "Ag4 Ru4 O12",
"formula_reduced": "AgRuO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.288863652,
"spacegroup": 227
},
{
"id": "jvasp-52148",
"created_at": "2022-09-04T14:37:19.789225Z",
"updated_at": "2022-09-04T14:37:19.789251Z",
"structure_string": "Sr4 Pr4 O12\n1.0\n6.180174 0.000000 0.000000\n0.000000 6.401304 0.000000\n0.000000 0.000000 8.809542\nSr Pr O\n4 4 12\ndirect\n0.021950 0.945510 0.750000 Sr\n0.478050 0.445511 0.750000 Sr\n0.521950 0.554489 0.250000 Sr\n0.978049 0.054489 0.250000 Sr\n-0.000000 0.500000 0.500000 Pr\n-0.000000 0.500000 0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.500000 -0.000000 0.000000 Pr\n0.701698 0.296200 0.073924 O\n0.636523 0.069675 0.750000 O\n0.363476 0.930324 0.250000 O\n0.201698 0.203800 0.573924 O\n0.136523 0.430325 0.250000 O\n0.298302 0.703799 0.573924 O\n0.798301 0.796200 0.426076 O\n0.298302 0.703799 0.926076 O\n0.701698 0.296200 0.426076 O\n0.798301 0.796200 0.073924 O\n0.863476 0.569675 0.750000 O\n0.201698 0.203800 0.926076 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Pr-Sr",
"density": 5.270142268411254,
"density_atomic": 0.05738620562339126,
"volume": 348.5158111211273,
"volume_molar": 10.494056358285007,
"formula_full": "Sr4 Pr4 O12",
"formula_reduced": "SrPrO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-55532",
"created_at": "2022-09-04T14:37:13.384968Z",
"updated_at": "2022-09-04T14:37:13.384982Z",
"structure_string": "Pb4 S4 O12\n1.0\n5.528873 0.000000 0.000000\n-0.000000 6.832260 0.000000\n0.000000 0.000000 7.908667\nPb S O\n4 4 12\ndirect\n0.250000 0.366259 0.685754 Pb\n0.750000 0.633741 0.314247 Pb\n0.750000 0.866259 0.814247 Pb\n0.250000 0.133741 0.185753 Pb\n0.750000 0.351977 0.966391 S\n0.250000 0.648023 0.033609 S\n0.250000 0.851977 0.533610 S\n0.750000 0.148023 0.466391 S\n0.250000 0.984375 0.689519 O\n0.750000 0.015625 0.310482 O\n0.529991 0.284879 0.438785 O\n0.029992 0.715121 0.561215 O\n0.470008 0.784879 0.061215 O\n0.529991 0.215121 0.938786 O\n0.470008 0.715121 0.561215 O\n0.970008 0.284879 0.438785 O\n0.250000 0.515625 0.189519 O\n0.029992 0.784879 0.061215 O\n0.970008 0.215121 0.938786 O\n0.750000 0.484375 0.810482 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.06694616550944278,
"volume": 298.7475062657471,
"volume_molar": 8.995497672156556,
"formula_full": "Pb4 S4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-34797",
"created_at": "2022-09-04T14:37:08.220105Z",
"updated_at": "2022-09-04T14:37:08.220129Z",
"structure_string": "Ga2 H8 N2 F8\n1.0\n4.954401 0.000000 -1.884499\n-0.716805 4.902273 -1.884499\n-0.008341 -0.009650 7.432950\nGa H N F\n2 8 2 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.314384 0.591094 0.405478 H\n0.814384 0.314383 0.405478 H\n0.591095 0.091095 0.405478 H\n0.091096 0.814383 0.405478 H\n0.185617 0.685616 0.594522 H\n0.685617 0.408905 0.594521 H\n0.908905 0.185616 0.594521 H\n0.408906 0.908905 0.594521 H\n0.250001 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.681214 0.181213 -0.000000 F\n0.854659 0.854657 0.709317 F\n0.354658 0.354658 0.709317 F\n0.145342 0.145342 0.290683 F\n0.181214 0.318786 -0.000000 F\n0.818787 0.681213 -0.000000 F\n0.318787 0.818786 -0.000000 F\n0.645343 0.645342 0.290683 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.0154885905511346,
"density_atomic": 0.11089547608047319,
"volume": 180.35000801553582,
"volume_molar": 5.430465671683425,
"formula_full": "Ga2 H8 N2 F8",
"formula_reduced": "GaH4NF4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 140
},
{
"id": "jvasp-21833",
"created_at": "2022-09-04T14:37:31.323050Z",
"updated_at": "2022-09-04T14:37:31.323071Z",
"structure_string": "Tb4 Si10 Rh6\n1.0\n5.431061 -0.011456 -1.874746\n-2.985061 7.560763 -0.467403\n-0.029068 0.024588 8.142036\nTb Si Rh\n4 10 6\ndirect\n0.736824 0.598922 0.866306 Tb\n0.263175 0.401078 0.133694 Tb\n0.236825 0.866306 0.598923 Tb\n0.763175 0.133694 0.401078 Tb\n0.250000 0.212427 0.787573 Si\n0.750000 0.787572 0.212427 Si\n0.162013 0.057363 0.264892 Si\n0.750000 0.489703 0.510296 Si\n0.250000 0.510296 0.489704 Si\n0.662012 0.264891 0.057363 Si\n0.837987 0.942636 0.735109 Si\n0.337987 0.735108 0.942637 Si\n0.250000 0.775228 0.224771 Si\n0.750000 0.224771 0.775229 Si\n0.750000 0.997874 0.002125 Rh\n0.123929 0.462693 0.742180 Rh\n0.623929 0.742179 0.462693 Rh\n0.876070 0.537306 0.257820 Rh\n0.250000 0.002125 0.997875 Rh\n0.376070 0.257820 0.537307 Rh\n",
"nsites": 20,
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"elements": [
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"Rh"
],
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"density": 7.630023440150417,
"density_atomic": 0.05990794352889827,
"volume": 333.8455440446298,
"volume_molar": 10.052324291677701,
"formula_full": "Tb4 Si10 Rh6",
"formula_reduced": "Tb2Si5Rh3",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 3.16807288,
"spacegroup": 15
},
{
"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,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Mn-O-Pr",
"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",
"energy_above_hull": 2.629090575275862,
"spacegroup": 31
},
{
"id": "jvasp-43506",
"created_at": "2022-09-04T14:37:19.045607Z",
"updated_at": "2022-09-04T14:37:19.045627Z",
"structure_string": "Hf4 Mn4 O12\n1.0\n5.377833 -0.000000 0.000000\n-0.000000 5.551432 0.000000\n0.000000 0.000000 7.875894\nHf Mn O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.003188 0.961804 0.750000 Mn\n0.496812 0.461804 0.750000 Mn\n0.503187 0.538196 0.250000 Mn\n0.996812 0.038196 0.250000 Mn\n0.824843 0.819606 0.067064 O\n0.675156 0.319607 0.432936 O\n0.675156 0.319607 0.067064 O\n0.625304 0.066236 0.750000 O\n0.374695 0.933764 0.250000 O\n0.175157 0.180393 0.567064 O\n0.324843 0.680393 0.567064 O\n0.175157 0.180393 0.932935 O\n0.824843 0.819606 0.432936 O\n0.125304 0.433764 0.250000 O\n0.324843 0.680393 0.932935 O\n0.874695 0.566235 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Hf-Mn-O",
"density": 7.949896711604414,
"density_atomic": 0.08505851513828715,
"volume": 235.13224945773192,
"volume_molar": 7.079997517249477,
"formula_full": "Hf4 Mn4 O12",
"formula_reduced": "HfMnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 3.052228148275862,
"spacegroup": 62
}
]
}