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{
"id": "jvasp-44788",
"created_at": "2022-09-04T14:38:13.454374Z",
"updated_at": "2022-09-04T14:38:13.454387Z",
"structure_string": "Li1 Co6 O7\n1.0\n5.102915 -0.001202 -0.029752\n-0.851506 5.027544 -0.007238\n-0.825672 -0.992779 4.938837\nLi Co O\n1 6 7\ndirect\n0.000003 -0.000002 -0.000002 Li\n0.278762 0.571964 0.137772 Co\n0.137642 0.278022 0.571504 Co\n0.427848 0.861999 0.721675 Co\n0.572154 0.137997 0.278337 Co\n0.721223 0.428030 0.862229 Co\n0.862363 0.721982 0.428495 Co\n0.073403 0.642531 0.778221 O\n0.500002 0.500000 0.499999 O\n0.222032 0.926342 0.356990 O\n0.926586 0.357466 0.221769 O\n0.356862 0.221728 0.926331 O\n0.643143 0.778273 0.073676 O\n0.777979 0.073663 0.643005 O\n",
"nsites": 14,
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"density": 6.202090660183997,
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"volume": 126.51611876557877,
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"formula_full": "Li1 Co6 O7",
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"formula_anonymous": "AB6C7",
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{
"id": "jvasp-119317",
"created_at": "2022-09-04T14:38:30.380448Z",
"updated_at": "2022-09-04T14:38:30.380468Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n4.996268 0.001709 0.645610\n2.468875 4.325279 0.703748\n0.560952 0.526935 8.490599\nLi Co Si O\n2 2 2 8\ndirect\n0.930815 0.079849 0.118511 Li\n0.097886 0.041957 0.632118 Li\n0.616955 0.680387 0.144261 Co\n0.401530 0.339704 0.638787 Co\n0.728653 0.645779 0.776450 Si\n0.255486 0.331321 0.277648 Si\n0.409911 -0.017762 0.778710 O\n0.022520 0.697098 0.682621 O\n0.798003 0.479137 0.963515 O\n0.242538 0.668183 0.198490 O\n0.705043 0.409542 0.679738 O\n0.334752 0.223164 0.465929 O\n0.920953 0.352235 0.272844 O\n0.534965 0.069101 0.169201 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Li-O-Si",
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"density_atomic": 0.07740385227660086,
"volume": 180.86955091035168,
"volume_molar": 7.780156391286599,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 1
},
{
"id": "jvasp-9448",
"created_at": "2022-09-04T14:38:08.429978Z",
"updated_at": "2022-09-04T14:38:08.429996Z",
"structure_string": "Sc4 Mn2 S8\n1.0\n6.471755 0.000000 3.736470\n2.157251 6.101630 3.736470\n-0.000000 -0.000000 7.472940\nSc Mn S\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Sc\n-0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.125000 0.125000 0.125000 Mn\n0.875000 0.875000 0.875000 Mn\n0.255763 0.732711 0.255763 S\n0.744238 0.744237 0.744237 S\n0.255763 0.255763 0.255763 S\n0.744238 0.744237 0.267289 S\n0.267289 0.744237 0.744237 S\n0.255763 0.255763 0.732711 S\n0.732711 0.255763 0.255763 S\n0.744238 0.267289 0.744237 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mn-S-Sc",
"density": 3.073668703704072,
"density_atomic": 0.047442613334476524,
"volume": 295.09335628916983,
"volume_molar": 12.693526635101513,
"formula_full": "Sc4 Mn2 S8",
"formula_reduced": "Sc2MnS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.536882534482759,
"spacegroup": 227
},
{
"id": "jvasp-10046",
"created_at": "2022-09-04T14:38:14.374856Z",
"updated_at": "2022-09-04T14:38:14.374875Z",
"structure_string": "Mg2 V4 O8\n1.0\n5.969422 -0.013387 -0.054157\n2.973118 5.176364 -0.054157\n2.936628 1.695463 4.795493\nMg V O\n2 4 8\ndirect\n0.125001 0.624999 0.624999 Mg\n0.625001 0.124999 0.624999 Mg\n0.996979 0.996977 0.003020 V\n0.253022 0.253021 0.246978 V\n0.625001 0.624999 0.124999 V\n0.625001 0.624999 0.624999 V\n0.385809 0.385808 0.371330 O\n0.382696 0.862195 0.377553 O\n0.385810 0.385808 0.857051 O\n0.862197 0.382694 0.377553 O\n0.387806 0.867304 0.872444 O\n0.867306 0.387803 0.872444 O\n0.864193 0.864190 0.392947 O\n0.864193 0.864190 0.878668 O\n",
"nsites": 14,
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"elements": [
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"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 4.22569332507246,
"density_atomic": 0.09366326375225614,
"volume": 149.4716224819015,
"volume_molar": 6.429565358654225,
"formula_full": "Mg2 V4 O8",
"formula_reduced": "MgV2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.488111635714285,
"spacegroup": 74
},
{
"id": "jvasp-58584",
"created_at": "2022-09-04T14:38:09.252576Z",
"updated_at": "2022-09-04T14:38:09.252604Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n5.877297 -0.009158 0.029087\n2.930718 5.094467 0.029087\n2.959754 1.708816 4.833259\nMg Cu O\n2 4 8\ndirect\n0.124999 0.625001 0.625001 Mg\n0.625000 0.125000 0.625001 Mg\n0.988769 0.988768 0.011233 Cu\n0.261232 0.261232 0.238769 Cu\n0.625000 0.625000 0.125001 Cu\n0.624999 0.625000 0.625001 Cu\n0.394311 0.394311 0.370407 O\n0.391284 0.859363 0.374677 O\n0.394310 0.394311 0.840972 O\n0.859362 0.391285 0.374677 O\n0.390637 0.858716 0.875325 O\n0.858715 0.390638 0.875325 O\n0.855689 0.855689 0.409030 O\n0.855688 0.855690 0.879594 O\n",
"nsites": 14,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 4.958706384488566,
"density_atomic": 0.09704709167107417,
"volume": 144.25986146448153,
"volume_molar": 6.205379941122911,
"formula_full": "Mg2 Cu4 O8",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.1231934214285713,
"spacegroup": 74
},
{
"id": "jvasp-58580",
"created_at": "2022-09-04T14:38:18.773804Z",
"updated_at": "2022-09-04T14:38:18.773827Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n3.069044 -0.000000 0.000000\n-1.534522 4.806890 -0.000000\n0.000000 -0.000000 9.508172\nCa Ni O\n2 4 8\ndirect\n0.393529 0.787059 0.750000 Ca\n0.606470 0.212941 0.250000 Ca\n0.860550 0.721103 0.069800 Ni\n0.139449 0.278897 0.930200 Ni\n0.860550 0.721103 0.430200 Ni\n0.139449 0.278897 0.569800 Ni\n0.234119 0.468240 0.395335 O\n0.765880 0.531760 0.604664 O\n0.765880 0.531760 0.895335 O\n0.234119 0.468240 0.104665 O\n0.937673 0.875348 0.250000 O\n0.062326 0.124652 0.750000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 5.243421458449444,
"density_atomic": 0.09980762182830799,
"volume": 140.26984857011433,
"volume_molar": 6.033748374807952,
"formula_full": "Ca2 Ni4 O8",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.6112770314285711,
"spacegroup": 63
},
{
"id": "jvasp-43060",
"created_at": "2022-09-04T14:38:07.689655Z",
"updated_at": "2022-09-04T14:38:07.689683Z",
"structure_string": "Na4 Co4 O6\n1.0\n0.000000 5.724506 0.007727\n5.587556 0.000000 0.000000\n0.000000 -2.837232 -5.384052\nNa Co O\n4 4 6\ndirect\n0.140885 0.346882 0.892862 Na\n0.140885 0.153119 0.392862 Na\n0.859116 0.846882 0.607137 Na\n0.859116 0.653119 0.107137 Na\n0.345199 0.628736 0.591824 Co\n0.654801 0.128735 0.908174 Co\n0.345199 0.871265 0.091825 Co\n0.654801 0.371265 0.408174 Co\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.339766 0.925994 0.754508 O\n0.339766 0.574007 0.254509 O\n0.660234 0.425994 0.745490 O\n0.660234 0.074007 0.245491 O\n",
"nsites": 14,
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"elements": [
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"Co",
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],
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"density": 4.088230773893664,
"density_atomic": 0.08135193998025074,
"volume": 172.09177806206816,
"volume_molar": 7.402577936631817,
"formula_full": "Na4 Co4 O6",
"formula_reduced": "Na2Co2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.859448614285714,
"spacegroup": 14
},
{
"id": "jvasp-52532",
"created_at": "2022-09-04T14:38:13.041043Z",
"updated_at": "2022-09-04T14:38:13.041071Z",
"structure_string": "Al4 Cu2 O8\n1.0\n2.776957 4.966405 -0.000000\n-3.047288 4.963454 0.000172\n2.689709 -1.503946 4.671635\nAl Cu O\n4 2 8\ndirect\n0.012338 0.975322 0.987661 Al\n0.237661 0.524677 0.262339 Al\n0.125000 0.250000 0.625000 Al\n0.625000 0.250000 0.625000 Al\n0.625000 0.750000 0.125000 Cu\n0.625000 0.750000 0.625000 Cu\n0.357748 0.789523 0.394763 O\n0.852728 0.789523 0.394763 O\n0.397272 0.710477 0.855238 O\n0.359609 0.280782 0.406296 O\n0.359609 0.280782 0.874487 O\n0.892251 0.710477 0.855238 O\n0.890392 0.219217 0.375514 O\n0.890392 0.219217 0.843705 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.462049544935105,
"density_atomic": 0.10363124708717579,
"volume": 135.0943889367947,
"volume_molar": 5.811124471882604,
"formula_full": "Al4 Cu2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-11698",
"created_at": "2022-09-04T14:38:14.640534Z",
"updated_at": "2022-09-04T14:38:14.640563Z",
"structure_string": "V4 Zn2 O8\n1.0\n5.967518 0.002662 -0.003430\n-0.002776 5.967915 -0.000532\n-2.979911 -2.984873 4.221957\nV Zn O\n4 2 8\ndirect\n-0.000000 0.500001 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500001 0.500001 V\n0.500000 0.500000 0.000000 V\n0.374981 0.124970 0.249967 Zn\n0.625019 0.875031 0.750034 Zn\n0.759994 0.279966 0.019997 O\n0.759998 0.740037 0.019993 O\n0.220057 0.740019 0.480028 O\n0.240028 0.259987 0.519970 O\n0.779943 0.259983 0.519973 O\n0.240002 0.259965 0.980008 O\n0.759973 0.740014 0.480032 O\n0.240006 0.720036 0.980004 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09315398724489814,
"volume": 150.28878971325784,
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"formula_full": "V4 Zn2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-57682",
"created_at": "2022-09-04T14:38:29.798942Z",
"updated_at": "2022-09-04T14:38:29.798978Z",
"structure_string": "Pr6 Te8\n1.0\n7.839091 -0.000000 -2.771537\n-3.919545 6.788852 -2.771537\n0.000000 0.000000 8.314611\nPr Te\n6 8\ndirect\n0.750000 0.875000 0.124999 Pr\n0.625000 0.375000 0.250000 Pr\n0.875000 0.125000 0.750000 Pr\n0.125000 0.750000 0.875000 Pr\n0.375000 0.250000 0.625000 Pr\n0.250000 0.625000 0.375000 Pr\n0.650257 0.650257 0.650256 Te\n0.349743 0.500000 -0.000000 Te\n0.500000 0.000000 0.349743 Te\n0.000000 0.349743 0.500000 Te\n0.500000 -0.000000 0.849743 Te\n0.000000 0.849743 0.500000 Te\n0.150257 0.150257 0.150257 Te\n0.849743 0.500000 -0.000000 Te\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.0034814330506965,
"density_atomic": 0.031639095051854686,
"volume": 442.4905319527879,
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"formula_full": "Pr6 Te8",
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"spacegroup": 220
},
{
"id": "jvasp-53411",
"created_at": "2022-09-04T14:38:33.600860Z",
"updated_at": "2022-09-04T14:38:33.600887Z",
"structure_string": "Sm4 Pb2 Se8\n1.0\n7.319603 -0.010931 -2.581177\n-3.669267 6.333497 -2.581177\n0.006310 0.010931 7.761381\nSm Pb Se\n4 2 8\ndirect\n0.117000 0.750000 0.867000 Sm\n0.250000 0.617000 0.367000 Sm\n0.383000 0.250000 0.632999 Sm\n0.750000 0.883000 0.132999 Sm\n0.625000 0.375000 0.250000 Pb\n0.875000 0.125000 0.749999 Pb\n0.009776 0.858304 0.497508 Se\n0.141697 0.139205 0.151473 Se\n0.487732 0.990224 0.348527 Se\n0.358303 0.509776 0.997508 Se\n0.639205 0.641697 0.651472 Se\n0.490223 0.987733 0.848527 Se\n0.860795 0.512268 0.002491 Se\n0.012268 0.360795 0.502491 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.601275884903021,
"density_atomic": 0.03889866872051219,
"volume": 359.9094894632594,
"volume_molar": 15.481611474339177,
"formula_full": "Sm4 Pb2 Se8",
"formula_reduced": "Sm2PbSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.225083148095238,
"spacegroup": 122
},
{
"id": "jvasp-11470",
"created_at": "2022-09-04T14:38:08.468333Z",
"updated_at": "2022-09-04T14:38:08.468356Z",
"structure_string": "Mn4 Cd2 O8\n1.0\n5.234978 -0.000000 -2.655638\n-1.347171 5.058669 -2.655638\n-0.008668 -0.011278 6.470511\nMn Cd O\n4 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000001 -0.000000 0.500001 Mn\n0.000001 0.499999 -0.000000 Mn\n0.624999 0.375000 0.250000 Cd\n0.375000 0.624999 0.749998 Cd\n0.766464 0.800573 0.532925 O\n0.767646 0.233536 0.967073 O\n0.199426 0.233536 0.967073 O\n0.233536 0.199428 0.467073 O\n0.233536 0.767645 0.467073 O\n0.232353 0.766463 0.032926 O\n0.766462 0.232354 0.532926 O\n0.800573 0.766463 0.032927 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cd-Mn-O",
"density": 5.558825242422344,
"density_atomic": 0.08185285652954041,
"volume": 171.03862459518987,
"volume_molar": 7.357276233635939,
"formula_full": "Mn4 Cd2 O8",
"formula_reduced": "Mn2CdO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.414249747536945,
"spacegroup": 141
}
]
}