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{
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{
"id": "jvasp-10039",
"created_at": "2022-09-04T14:38:11.355408Z",
"updated_at": "2022-09-04T14:38:11.355434Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n6.802713 -0.023364 0.033924\n-3.211122 5.994765 -0.040823\n-3.282825 -2.087606 5.597668\nMg Sb O\n2 4 8\ndirect\n0.249800 0.124773 0.875016 Mg\n0.750193 0.875449 0.124760 Mg\n0.065986 0.587105 0.005007 Sb\n0.582236 0.995156 0.559979 Sb\n0.435112 0.439538 0.522970 Sb\n0.916721 0.478209 0.412114 Sb\n0.002627 0.246410 0.293125 O\n0.953148 0.707280 0.209092 O\n0.498442 0.790411 0.243844 O\n0.525388 0.254047 0.219450 O\n0.465881 0.271201 0.746128 O\n0.973755 0.194160 0.728005 O\n0.546397 0.756391 0.754072 O\n0.034311 0.779861 0.806436 O\n",
"nsites": 14,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 4.829795712616381,
"density_atomic": 0.06135807730826723,
"volume": 228.16881842080923,
"volume_molar": 9.814748154092813,
"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 82
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{
"id": "jvasp-20192",
"created_at": "2022-09-04T14:38:20.295092Z",
"updated_at": "2022-09-04T14:38:20.295118Z",
"structure_string": "Mn2 Al12\n1.0\n4.977724 -0.005711 -0.000000\n-0.745516 4.921582 0.000000\n-0.000000 -0.000000 8.874366\nMn Al\n2 12\ndirect\n0.545103 0.545103 0.750000 Mn\n0.454896 0.454896 0.250000 Mn\n0.034006 0.398966 0.750000 Al\n0.965992 0.601034 0.250000 Al\n0.326730 0.673269 0.000000 Al\n0.673268 0.326731 0.500000 Al\n0.673268 0.326731 0.000000 Al\n0.326730 0.673269 0.500000 Al\n0.138654 0.138654 0.101407 Al\n0.861345 0.861346 0.601407 Al\n0.138654 0.138654 0.398593 Al\n0.861345 0.861346 0.898594 Al\n0.601033 0.965993 0.250000 Al\n0.398965 0.034006 0.750000 Al\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mn",
"Al"
],
"chemical_system": "Al-Mn",
"density": 3.312803056237772,
"density_atomic": 0.0644066403645522,
"volume": 217.3688911695703,
"volume_molar": 9.350186139059096,
"formula_full": "Mn2 Al12",
"formula_reduced": "MnAl6",
"formula_anonymous": "AB6",
"energy_above_hull": 2.3157477201970447,
"spacegroup": 63
},
{
"id": "jvasp-53367",
"created_at": "2022-09-04T14:38:06.221456Z",
"updated_at": "2022-09-04T14:38:06.221492Z",
"structure_string": "Fe2 Ni4 S8\n1.0\n5.809495 -0.024967 3.280586\n1.912959 5.485567 3.280586\n-0.000000 -0.000000 6.561171\nFe Ni S\n2 4 8\ndirect\n0.500001 0.500000 0.500000 Fe\n0.500001 0.500000 0.000000 Fe\n0.122450 0.122450 0.127551 Ni\n0.000000 0.500000 0.500000 Ni\n0.500001 -0.000000 0.500000 Ni\n0.877551 0.877551 0.872450 Ni\n0.260711 0.260711 0.253100 S\n0.260711 0.260711 0.725479 S\n0.261444 0.725250 0.256653 S\n0.725251 0.261444 0.256653 S\n0.274751 0.738556 0.743347 S\n0.738557 0.274750 0.743347 S\n0.739290 0.739289 0.274522 S\n0.739290 0.739289 0.746901 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"S"
],
"chemical_system": "Fe-Ni-S",
"density": 4.781486665859467,
"density_atomic": 0.0668553838866389,
"volume": 209.407218777453,
"volume_molar": 9.007712483128122,
"formula_full": "Fe2 Ni4 S8",
"formula_reduced": "Fe(NiS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.0600886142857138,
"spacegroup": 74
},
{
"id": "jvasp-9308",
"created_at": "2022-09-04T14:38:11.273294Z",
"updated_at": "2022-09-04T14:38:11.273319Z",
"structure_string": "Ba2 Y1 Ti3 O8\n1.0\n3.990431 0.000000 0.000000\n0.000000 3.990431 0.000000\n0.000000 -0.000000 11.485401\nBa Y Ti O\n2 1 3 8\ndirect\n0.500000 0.500000 0.171181 Ba\n0.500000 0.500000 0.828820 Ba\n0.500000 0.500000 0.499999 Y\n0.000000 0.000000 0.353585 Ti\n0.000000 0.000000 0.000002 Ti\n0.000000 0.000000 0.646413 Ti\n0.000000 0.500000 0.372542 O\n0.500000 0.000000 0.372542 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.000000 0.182787 O\n0.000000 0.500000 0.627458 O\n0.500000 0.000000 0.627458 O\n0.000000 0.000000 0.817213 O\n0.000000 0.500000 -0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti-Y",
"density": 5.766917819642628,
"density_atomic": 0.07654948295389553,
"volume": 182.88823725213095,
"volume_molar": 7.866990772004345,
"formula_full": "Ba2 Y1 Ti3 O8",
"formula_reduced": "Ba2YTi3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.695457885,
"spacegroup": 123
},
{
"id": "jvasp-34688",
"created_at": "2022-09-04T14:38:12.277492Z",
"updated_at": "2022-09-04T14:38:12.277509Z",
"structure_string": "Cu4 Si2 Ni1 S7\n1.0\n5.303298 -0.000297 0.000172\n-2.651370 5.782082 0.002961\n-0.000266 -1.238306 8.098037\nCu Si Ni S\n4 2 1 7\ndirect\n0.120401 0.279968 0.432879 Cu\n0.840346 0.720017 0.567141 Cu\n0.705549 0.420153 0.139301 Cu\n0.285314 0.579839 0.860690 Cu\n0.582659 0.148893 0.717771 Si\n0.433791 0.851116 0.282230 Si\n0.000542 0.999989 -0.000009 Ni\n0.941819 0.428679 0.648832 S\n0.388018 0.275636 0.914110 S\n0.678367 0.874792 0.787563 S\n0.269014 -0.000012 0.500003 S\n0.803620 0.125215 0.212446 S\n0.513154 0.571317 0.351147 S\n0.112401 0.724388 0.085897 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cu",
"Si",
"Ni",
"S"
],
"chemical_system": "Cu-Ni-S-Si",
"density": 3.9686100781862024,
"density_atomic": 0.05637598694280692,
"volume": 248.33268132765306,
"volume_molar": 10.68210258759536,
"formula_full": "Cu4 Si2 Ni1 S7",
"formula_reduced": "Cu4Si2NiS7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 1.631272242857143,
"spacegroup": 5
},
{
"id": "jvasp-34448",
"created_at": "2022-09-04T14:38:29.817891Z",
"updated_at": "2022-09-04T14:38:29.817907Z",
"structure_string": "Mn2 Cr2 F10\n1.0\n5.010897 0.008483 1.853339\n1.020538 4.905880 1.853339\n-0.005322 -0.004337 7.397320\nMn Cr F\n2 2 10\ndirect\n0.534896 0.465105 0.750000 Mn\n0.465106 0.534894 0.250000 Mn\n0.000000 0.000000 0.000000 Cr\n0.000000 -0.000000 0.500000 Cr\n0.205181 0.282204 0.368598 F\n0.717797 0.794819 0.131402 F\n0.794821 0.717795 0.631402 F\n0.282205 0.205179 0.868598 F\n0.902611 0.097389 0.750000 F\n0.097390 0.902610 0.250000 F\n0.722483 0.321166 0.036202 F\n0.678834 0.277517 0.463798 F\n0.277519 0.678833 0.963798 F\n0.321167 0.722482 0.536202 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"F"
],
"chemical_system": "Cr-F-Mn",
"density": 3.6874476066716855,
"density_atomic": 0.07698076317175775,
"volume": 181.8636166124193,
"volume_molar": 7.8229164168761685,
"formula_full": "Mn2 Cr2 F10",
"formula_reduced": "MnCrF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.9792608648399012,
"spacegroup": 15
},
{
"id": "jvasp-10205",
"created_at": "2022-09-04T14:38:12.311692Z",
"updated_at": "2022-09-04T14:38:12.311717Z",
"structure_string": "Na4 Zn4 O6\n1.0\n0.000000 5.862666 -0.003267\n5.909937 0.000000 0.000000\n0.000000 -2.840637 -5.277494\nNa Zn O\n4 4 6\ndirect\n0.865687 0.343122 0.099083 Na\n0.865687 0.156879 0.599083 Na\n0.134313 0.656879 0.900916 Na\n0.134313 0.843122 0.400917 Na\n0.341558 0.124005 0.081051 Zn\n0.341557 0.375995 0.581050 Zn\n0.658442 0.875995 0.918949 Zn\n0.658443 0.624006 0.418949 Zn\n-0.000000 0.500000 0.500000 O\n0.646106 0.584663 0.756351 O\n0.353893 0.084662 0.743648 O\n0.353894 0.415338 0.243649 O\n0.000000 0.000000 0.000000 O\n0.646107 0.915338 0.256351 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Zn",
"O"
],
"chemical_system": "Na-O-Zn",
"density": 4.081606846796214,
"density_atomic": 0.07654063100588618,
"volume": 182.9093883341955,
"volume_molar": 7.867900591957338,
"formula_full": "Na4 Zn4 O6",
"formula_reduced": "Na2Zn2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.2090013285714287,
"spacegroup": 14
},
{
"id": "jvasp-31172",
"created_at": "2022-09-04T14:38:18.847011Z",
"updated_at": "2022-09-04T14:38:18.847033Z",
"structure_string": "Mn4 Sn2 O8\n1.0\n6.310792 -0.070759 0.000840\n3.094117 5.359167 0.000000\n3.135656 1.762406 5.185816\nMn Sn O\n4 2 8\ndirect\n0.016557 0.983444 0.016556 Mn\n0.233444 0.266557 0.233444 Mn\n0.625000 0.125000 0.625001 Mn\n0.625000 0.625001 0.625001 Mn\n0.125000 0.625001 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.377010 0.392598 0.377010 O\n0.377010 0.853383 0.377010 O\n0.373588 0.392889 0.840636 O\n0.840635 0.392889 0.373588 O\n0.409365 0.857112 0.876413 O\n0.876412 0.857112 0.409365 O\n0.872990 0.396618 0.872991 O\n0.872990 0.857403 0.872991 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"O"
],
"chemical_system": "Mn-O-Sn",
"density": 5.504933450818839,
"density_atomic": 0.07931419174016167,
"volume": 176.51317743821798,
"volume_molar": 7.59276571805575,
"formula_full": "Mn4 Sn2 O8",
"formula_reduced": "Mn2SnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.7945028832512318,
"spacegroup": 74
},
{
"id": "jvasp-30454",
"created_at": "2022-09-04T14:38:05.493422Z",
"updated_at": "2022-09-04T14:38:05.493431Z",
"structure_string": "Mg4 Pb2 O8\n1.0\n5.430465 -0.000012 -0.000278\n-0.000018 9.506627 0.000029\n-0.000164 0.000009 3.181258\nMg Pb O\n4 2 8\ndirect\n0.057566 0.323185 0.500019 Mg\n0.442430 0.823182 0.499996 Mg\n0.557586 0.176827 0.499983 Mg\n0.942415 0.676827 0.500011 Mg\n0.000023 0.000001 0.000009 Pb\n0.499978 0.500004 -0.000011 Pb\n0.152558 0.787069 0.000013 O\n0.270876 0.034266 0.500046 O\n0.229126 0.534266 0.499950 O\n0.347443 0.287073 -0.000002 O\n0.652548 0.712925 0.000006 O\n0.770819 0.465726 0.500031 O\n0.729180 0.965723 0.499970 O\n0.847447 0.212929 -0.000018 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "Mg-O-Pb",
"density": 6.467039437439655,
"density_atomic": 0.08524436337452289,
"volume": 164.23373283334533,
"volume_molar": 7.064561833304565,
"formula_full": "Mg4 Pb2 O8",
"formula_reduced": "Mg2PbO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.045356131428571,
"spacegroup": 55
},
{
"id": "jvasp-119307",
"created_at": "2022-09-04T14:38:30.088755Z",
"updated_at": "2022-09-04T14:38:30.088773Z",
"structure_string": "Dy2 Mo2 Cl2 O8\n1.0\n6.083768 0.015005 1.515417\n1.759971 5.823655 1.515417\n0.005781 0.004303 6.838316\nDy Mo Cl O\n2 2 2 8\ndirect\n0.778381 0.778382 0.108799 Dy\n0.221619 0.221619 0.891202 Dy\n0.362551 0.362551 0.269715 Mo\n0.637449 0.637450 0.730286 Mo\n0.009087 0.009087 0.238698 Cl\n0.990913 0.990914 0.761303 Cl\n0.110314 0.490297 0.153475 O\n0.490296 0.110315 0.153475 O\n0.294507 0.294507 0.536144 O\n0.509703 0.889686 0.846527 O\n0.705493 0.705494 0.463857 O\n0.889685 0.509704 0.846527 O\n0.542244 0.542245 0.201816 O\n0.457756 0.457756 0.798185 O\n",
"nsites": 14,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Dy-Mo-O",
"density": 4.911087297253415,
"density_atomic": 0.057846395795949995,
"volume": 242.02026431144017,
"volume_molar": 10.410572131827836,
"formula_full": "Dy2 Mo2 Cl2 O8",
"formula_reduced": "DyMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.407655781071429,
"spacegroup": 12
},
{
"id": "jvasp-9901",
"created_at": "2022-09-04T14:38:11.447778Z",
"updated_at": "2022-09-04T14:38:11.447811Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n5.897667 0.064346 0.005295\n-0.346525 5.887880 -0.005867\n-2.779575 -2.971965 4.270300\nZn Cu O\n2 4 8\ndirect\n0.875027 0.624989 0.750001 Zn\n0.124979 0.375014 0.250004 Zn\n0.500003 0.000003 0.000004 Cu\n-0.000002 -0.000000 0.499999 Cu\n0.500001 -0.000005 0.500000 Cu\n0.500001 0.499998 -0.000001 Cu\n0.718744 0.175480 0.938181 O\n0.324473 0.262715 0.043234 O\n0.219478 0.781252 0.456773 O\n0.762717 0.719430 0.438195 O\n0.780517 0.218748 0.543226 O\n0.675525 0.737283 0.956764 O\n0.237276 0.280572 0.561805 O\n0.281257 0.824522 0.061820 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-O-Zn",
"density": 5.741376772137575,
"density_atomic": 0.09435827471560781,
"volume": 148.37066534117392,
"volume_molar": 6.38220736671002,
"formula_full": "Zn2 Cu4 O8",
"formula_reduced": "Zn(CuO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0577664714285713,
"spacegroup": 88
},
{
"id": "jvasp-20974",
"created_at": "2022-09-04T14:38:30.637010Z",
"updated_at": "2022-09-04T14:38:30.637040Z",
"structure_string": "Zn2 Cr4 S8\n1.0\n6.134219 -0.000000 3.541592\n2.044740 5.783396 3.541592\n0.000000 0.000000 7.083186\nZn Cr S\n2 4 8\ndirect\n0.875000 0.875001 0.875000 Zn\n0.125000 0.125000 0.125000 Zn\n0.500000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.739771 0.280685 0.739771 S\n0.739771 0.739772 0.739771 S\n0.260229 0.260229 0.719315 S\n0.260229 0.719315 0.260228 S\n0.260229 0.260229 0.260229 S\n0.739771 0.739772 0.280685 S\n0.280685 0.739772 0.739771 S\n0.719315 0.260229 0.260228 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-S-Zn",
"density": 3.933964785178544,
"density_atomic": 0.05571308179430437,
"volume": 251.28748130804783,
"volume_molar": 10.809204169020951,
"formula_full": "Zn2 Cr4 S8",
"formula_reduced": "Zn(CrS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4206778857142863,
"spacegroup": 227
}
]
}