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{
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"results": [
{
"id": "jvasp-47453",
"created_at": "2022-09-04T14:36:57.362804Z",
"updated_at": "2022-09-04T14:36:57.362829Z",
"structure_string": "Li8 Fe2 O6\n1.0\n5.053819 -0.001445 0.001284\n-2.525320 4.953035 -0.018936\n-0.002181 -2.456704 6.409034\nLi Fe O\n8 2 6\ndirect\n0.267084 0.225035 0.937605 Li\n0.959405 0.224969 0.437714 Li\n0.567366 0.442632 0.639776 Li\n0.085706 0.601473 0.840732 Li\n0.876790 0.442579 0.139759 Li\n0.517213 0.601362 0.340690 Li\n0.024315 0.736100 0.526855 Li\n0.713333 0.736173 0.026883 Li\n0.619382 0.964923 0.747225 Fe\n0.347023 0.964928 0.247273 Fe\n0.662922 0.334625 0.860660 O\n0.673234 0.334585 0.360670 O\n0.295055 0.592276 0.596622 O\n0.917486 0.870157 0.801210 O\n0.298762 0.592319 0.096617 O\n0.954147 0.870107 0.301220 O\n",
"nsites": 16,
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"volume": 160.17877623355963,
"volume_molar": 6.028869607768993,
"formula_full": "Li8 Fe2 O6",
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{
"id": "jvasp-12910",
"created_at": "2022-09-04T14:36:50.952422Z",
"updated_at": "2022-09-04T14:36:50.952441Z",
"structure_string": "Sr2 H8 O6\n1.0\n3.678510 0.000000 0.000000\n0.000000 6.161691 0.000000\n0.000000 0.000000 6.659407\nSr H O\n2 8 6\ndirect\n0.000000 0.629009 0.751980 Sr\n0.000000 0.370991 0.251979 Sr\n0.500000 0.293741 0.602601 H\n0.500000 0.706259 0.102601 H\n0.500000 0.968444 0.598045 H\n0.500000 0.031556 0.098044 H\n0.210816 0.121121 0.829529 H\n0.789184 0.878879 0.329528 H\n0.210816 0.878879 0.329528 H\n0.789184 0.121121 0.829529 H\n0.000000 0.214136 0.877714 O\n0.500000 0.564569 0.036490 O\n0.500000 0.942248 0.742916 O\n0.500000 0.057752 0.242915 O\n0.000000 0.785864 0.377714 O\n0.500000 0.435431 0.536490 O\n",
"nsites": 16,
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"elements": [
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"H",
"O"
],
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"density": 3.0726457608140096,
"density_atomic": 0.1060016359969387,
"volume": 150.9410666120481,
"volume_molar": 5.681177185014313,
"formula_full": "Sr2 H8 O6",
"formula_reduced": "SrH4O3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.2678646012500003,
"spacegroup": 26
},
{
"id": "jvasp-10873",
"created_at": "2022-09-04T14:36:49.957493Z",
"updated_at": "2022-09-04T14:36:49.957519Z",
"structure_string": "Pr4 Cu4 Se8\n1.0\n0.000000 6.748693 0.006548\n7.557578 0.000000 0.000000\n0.000000 -0.841344 -7.209300\nPr Cu Se\n4 4 8\ndirect\n0.308208 0.546365 0.700663 Pr\n0.691792 0.046365 0.799336 Pr\n0.691792 0.453635 0.299336 Pr\n0.308208 0.953635 0.200663 Pr\n0.934999 0.837608 0.455608 Cu\n0.065001 0.162392 0.544392 Cu\n0.935000 0.662392 0.955608 Cu\n0.065001 0.337608 0.044392 Cu\n0.583976 0.723790 0.999182 Se\n0.583976 0.776211 0.499182 Se\n0.416024 0.223789 0.500818 Se\n0.416024 0.276211 0.000818 Se\n0.100435 0.610158 0.280087 Se\n0.899565 0.110158 0.219912 Se\n0.899565 0.389842 0.719912 Se\n0.100435 0.889842 0.780087 Se\n",
"nsites": 16,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-Pr-Se",
"density": 6.546655220058425,
"density_atomic": 0.04351848348355904,
"volume": 367.65987045584166,
"volume_molar": 13.838121823052774,
"formula_full": "Pr4 Cu4 Se8",
"formula_reduced": "PrCuSe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6863842583333333,
"spacegroup": 14
},
{
"id": "jvasp-43184",
"created_at": "2022-09-04T14:36:58.531698Z",
"updated_at": "2022-09-04T14:36:58.531726Z",
"structure_string": "Li6 Fe2 O2 F6\n1.0\n-2.922712 0.011436 -0.007288\n1.427157 4.905855 -0.033081\n-0.039383 -1.850009 -9.911652\nLi Fe O F\n6 2 2 6\ndirect\n0.756327 0.507918 0.131914 Li\n0.498201 0.001483 0.249991 Li\n0.498132 0.001386 0.749966 Li\n0.989026 -0.002302 0.496339 Li\n0.240043 0.495010 0.368078 Li\n0.007330 0.005157 0.003631 Li\n0.718534 0.487463 0.646454 Fe\n0.277815 0.515354 0.853522 Fe\n0.904770 0.776689 0.821003 O\n0.091553 0.226121 0.678971 O\n0.871493 0.749139 0.311387 F\n0.610945 0.244330 0.428161 F\n0.633930 0.268349 0.951498 F\n0.124931 0.253809 0.188610 F\n0.385463 0.758602 0.071829 F\n0.362437 0.734529 0.548495 F\n",
"nsites": 16,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.4886027057218305,
"density_atomic": 0.11229982752797828,
"volume": 142.47573083773236,
"volume_molar": 5.362555662429357,
"formula_full": "Li6 Fe2 O2 F6",
"formula_reduced": "Li3FeOF3",
"formula_anonymous": "ABC3D3",
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"spacegroup": 2
},
{
"id": "jvasp-50981",
"created_at": "2022-09-04T14:37:03.780885Z",
"updated_at": "2022-09-04T14:37:03.780911Z",
"structure_string": "Na4 Lu4 O8\n1.0\n5.769083 0.021750 0.000035\n-2.229643 5.471822 -0.000195\n-1.769493 -2.746683 6.458221\nNa Lu O\n4 4 8\ndirect\n0.805510 0.055466 0.610963 Na\n0.429901 0.179895 0.859787 Na\n0.570100 0.820105 0.140215 Na\n0.194491 0.944535 0.389038 Na\n0.943383 0.693382 0.886775 Lu\n0.682823 0.432813 0.365647 Lu\n0.317178 0.567188 0.634355 Lu\n0.056618 0.306618 0.113227 Lu\n0.941642 0.232510 0.373025 O\n0.707182 0.918306 0.876120 O\n0.568604 0.359485 0.626972 O\n0.168935 0.457813 0.876112 O\n0.831066 0.542188 0.123889 O\n0.431397 0.640516 0.373030 O\n0.292819 0.081695 0.123882 O\n0.058359 0.767490 0.626976 O\n",
"nsites": 16,
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"elements": [
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"Lu",
"O"
],
"chemical_system": "Lu-Na-O",
"density": 7.480662924631287,
"density_atomic": 0.0783622771422552,
"volume": 204.17987561737584,
"volume_molar": 7.684999695794557,
"formula_full": "Na4 Lu4 O8",
"formula_reduced": "NaLuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5752104375,
"spacegroup": 15
},
{
"id": "jvasp-43172",
"created_at": "2022-09-04T14:36:57.786717Z",
"updated_at": "2022-09-04T14:36:57.786743Z",
"structure_string": "Li4 Ti2 Mn2 O8\n1.0\n5.778542 -0.135897 -0.019753\n0.216079 5.776099 -0.019753\n-3.013614 -2.835441 4.134976\nLi Ti Mn O\n4 2 2 8\ndirect\n0.000001 0.500001 0.500001 Li\n0.500001 0.500001 0.500001 Li\n0.500000 -0.000000 0.000000 Li\n0.500000 0.500000 0.000001 Li\n0.000001 0.000000 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Mn\n0.500001 0.000000 0.500001 Mn\n0.248702 0.751240 0.013224 O\n0.243014 0.240331 0.491700 O\n0.248762 0.751299 0.486778 O\n0.759670 0.756986 0.008302 O\n0.240332 0.243015 0.991701 O\n0.751240 0.248702 0.513224 O\n0.756986 0.759670 0.508303 O\n0.751300 0.248761 0.986779 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.364992390097095,
"density_atomic": 0.11638664081755316,
"volume": 137.47282237556354,
"volume_molar": 5.174254293875758,
"formula_full": "Li4 Ti2 Mn2 O8",
"formula_reduced": "Li2TiMnO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.4770711968390806,
"spacegroup": 74
},
{
"id": "jvasp-12952",
"created_at": "2022-09-04T14:36:42.066793Z",
"updated_at": "2022-09-04T14:36:42.066820Z",
"structure_string": "Na6 P2 S8\n1.0\n6.922635 0.000000 0.000000\n0.000000 6.922635 -0.000000\n0.000000 -0.000000 7.075256\nNa P S\n6 2 8\ndirect\n0.500000 0.000000 0.422046 Na\n0.000000 0.500000 0.577955 Na\n0.000000 0.500000 0.077955 Na\n0.500000 0.000000 0.922046 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.000000 P\n0.653265 0.307866 0.167336 S\n0.307866 0.346734 0.832664 S\n0.692134 0.653265 0.832664 S\n0.846734 0.807865 0.332664 S\n0.153266 0.192134 0.332664 S\n0.346734 0.692134 0.167336 S\n0.807865 0.153266 0.667336 S\n0.192134 0.846734 0.667336 S\n",
"nsites": 16,
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"elements": [
"Na",
"P",
"S"
],
"chemical_system": "Na-P-S",
"density": 2.2351956810137117,
"density_atomic": 0.047188367908628126,
"volume": 339.0666113094047,
"volume_molar": 12.76191787700902,
"formula_full": "Na6 P2 S8",
"formula_reduced": "Na3PS4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.1048078125,
"spacegroup": 114
},
{
"id": "jvasp-13037",
"created_at": "2022-09-04T14:36:52.644588Z",
"updated_at": "2022-09-04T14:36:52.644601Z",
"structure_string": "Sb6 Cl2 O8\n1.0\n0.000000 5.644468 -0.074616\n5.445903 0.000000 0.000000\n0.000000 -0.719185 -9.464926\nSb Cl O\n6 2 8\ndirect\n0.296732 0.702534 0.206030 Sb\n0.750000 0.811763 0.500000 Sb\n0.250000 0.188236 0.500000 Sb\n0.203267 0.702534 0.793970 Sb\n0.703267 0.297465 0.793971 Sb\n0.796733 0.297465 0.206030 Sb\n0.750000 0.729310 0.000000 Cl\n0.250000 0.270689 0.000000 Cl\n0.902110 0.080930 0.378799 O\n0.597890 0.080930 0.621202 O\n0.097889 0.919069 0.621202 O\n0.402110 0.919069 0.378799 O\n0.530994 0.463688 0.299787 O\n0.469005 0.536312 0.700214 O\n0.969006 0.463688 0.700214 O\n0.030994 0.536312 0.299786 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Sb",
"density": 5.299491630245213,
"density_atomic": 0.05493812469384618,
"volume": 291.2367338558285,
"volume_molar": 10.961678786015357,
"formula_full": "Sb6 Cl2 O8",
"formula_reduced": "Sb3ClO4",
"formula_anonymous": "AB3C4",
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"spacegroup": 13
},
{
"id": "jvasp-42181",
"created_at": "2022-09-04T14:36:48.765208Z",
"updated_at": "2022-09-04T14:36:48.765224Z",
"structure_string": "Na6 V2 O8\n1.0\n5.557682 0.000000 0.000000\n0.000000 6.114351 0.000000\n0.000000 0.000000 7.072385\nNa V O\n6 2 8\ndirect\n0.511989 0.844656 0.000000 Na\n0.009789 0.674214 0.244634 Na\n0.509789 0.325786 0.255367 Na\n0.011989 0.155344 0.500000 Na\n0.509789 0.325786 0.744634 Na\n0.009789 0.674214 0.755367 Na\n0.999641 0.176506 0.000000 V\n0.499642 0.823494 0.500000 V\n0.097415 0.906139 0.000000 O\n0.688703 0.180039 0.000000 O\n0.098970 0.310457 0.203314 O\n0.598970 0.689543 0.296686 O\n0.188703 0.819961 0.500000 O\n0.597415 0.093861 0.500000 O\n0.598970 0.689543 0.703314 O\n0.098970 0.310457 0.796686 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.5413865286653716,
"density_atomic": 0.0665748242235648,
"volume": 240.3310889153898,
"volume_molar": 9.045672790328457,
"formula_full": "Na6 V2 O8",
"formula_reduced": "Na3VO4",
"formula_anonymous": "AB3C4",
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"spacegroup": 31
},
{
"id": "jvasp-13155",
"created_at": "2022-09-04T14:36:50.698988Z",
"updated_at": "2022-09-04T14:36:50.698999Z",
"structure_string": "Al2 Bi2 Br12\n1.0\n7.766130 -0.205493 0.046971\n-1.208458 7.492700 -0.132921\n-2.460693 -2.355614 9.088866\nAl Bi Br\n2 2 12\ndirect\n0.680082 0.272287 0.843162 Al\n0.319918 0.727714 0.156839 Al\n0.803189 0.481008 0.291489 Bi\n0.196812 0.518993 0.708512 Bi\n0.526331 0.289594 0.352903 Br\n0.473670 0.710407 0.647097 Br\n0.759264 0.586951 0.962526 Br\n0.240736 0.413051 0.037474 Br\n0.842512 0.182576 0.681456 Br\n0.157489 0.817425 0.318545 Br\n0.744122 0.128015 0.034337 Br\n0.255878 0.871986 0.965663 Br\n0.368047 0.177614 0.707967 Br\n0.631953 0.822387 0.292034 Br\n0.067362 0.294000 0.405122 Br\n0.932639 0.706001 0.594878 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Bi-Br",
"density": 4.5244130675985925,
"density_atomic": 0.03046931832314098,
"volume": 525.1184102746481,
"volume_molar": 19.764606139633507,
"formula_full": "Al2 Bi2 Br12",
"formula_reduced": "AlBiBr6",
"formula_anonymous": "ABC6",
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"spacegroup": 2
},
{
"id": "jvasp-54721",
"created_at": "2022-09-04T14:36:58.182500Z",
"updated_at": "2022-09-04T14:36:58.182521Z",
"structure_string": "Ga4 H4 O8\n1.0\n4.936767 3.003788 0.000000\n0.000000 3.003788 4.329277\n4.936767 0.000000 4.329277\nGa H O\n4 4 8\ndirect\n0.072704 0.072704 0.677297 Ga\n0.590423 0.590423 0.159577 Ga\n0.840423 0.840423 0.409577 Ga\n0.322704 0.322704 0.927297 Ga\n0.571232 0.092210 0.192104 H\n0.807897 0.355546 0.428769 H\n0.092210 0.571232 0.644454 H\n0.355546 0.807897 0.907791 H\n0.035139 0.625772 -0.138800 O\n0.625772 0.035139 0.977891 O\n0.138800 0.022110 0.964862 O\n0.022110 0.138800 0.374229 O\n0.533743 0.131252 0.356134 O\n0.643867 0.521129 0.466258 O\n0.131252 0.533743 0.478871 O\n0.521129 0.643867 -0.131252 O\n",
"nsites": 16,
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"elements": [
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"H",
"O"
],
"chemical_system": "Ga-H-O",
"density": 5.314323644571766,
"density_atomic": 0.12461281433348179,
"volume": 128.39771002347882,
"volume_molar": 4.832681768894078,
"formula_full": "Ga4 H4 O8",
"formula_reduced": "GaHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.3266573312499998,
"spacegroup": 43
},
{
"id": "jvasp-101953",
"created_at": "2022-09-04T14:36:48.809484Z",
"updated_at": "2022-09-04T14:36:48.809505Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.680895 0.011926 0.568592\n0.566254 4.596899 0.294179\n0.002448 0.189200 8.484860\nCd H C O\n1 6 5 4\ndirect\n0.684764 0.664970 0.205333 Cd\n0.173531 0.014901 0.471935 H\n0.540662 0.169811 0.520400 H\n0.309984 0.849813 0.741458 H\n0.445478 0.312671 0.847460 H\n0.854853 0.000652 0.737237 H\n0.982277 0.460050 0.848848 H\n0.050632 0.460922 0.498881 C\n0.244125 0.170576 0.550722 C\n0.136159 0.056566 0.723211 C\n0.165675 0.255197 0.856421 C\n0.064603 0.088537 0.014072 C\n0.156527 0.560128 0.348686 O\n0.785507 0.588499 0.581496 O\n0.800596 0.189736 0.118112 O\n0.218967 0.826042 0.035773 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.8089485988598932,
"density_atomic": 0.11160547270907845,
"volume": 143.36214534664566,
"volume_molar": 5.395918868331745,
"formula_full": "Cd1 H6 C5 O4",
"formula_reduced": "CdH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.123850234374999,
"spacegroup": 1
}
]
}