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{
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{
"id": "jvasp-119537",
"created_at": "2022-09-04T14:38:35.138539Z",
"updated_at": "2022-09-04T14:38:35.138565Z",
"structure_string": "Li4 Cr2 Si4 O12\n1.0\n5.769258 -0.021853 -0.042213\n2.688597 5.103124 0.036447\n-0.005238 0.010034 8.909812\nLi Cr Si O\n4 2 4 12\ndirect\n0.606528 0.690733 0.885437 Li\n0.309168 0.393113 0.385280 Li\n0.690792 0.606853 0.614709 Li\n0.393506 0.309306 0.114552 Li\n0.239022 0.239098 0.749978 Cr\n0.760974 0.760906 0.250024 Cr\n0.126880 0.793837 0.639632 Si\n0.206054 0.873168 0.139710 Si\n0.793955 0.126838 0.860295 Si\n0.873116 0.206153 0.360374 Si\n0.763585 0.507525 0.408721 O\n0.492672 0.236373 0.908602 O\n0.000002 0.000037 0.000006 O\n0.131546 0.131604 0.250109 O\n-0.000037 -0.000002 0.500006 O\n0.351075 0.847036 0.723761 O\n0.507336 0.763615 0.091394 O\n0.236427 0.492467 0.591276 O\n0.152944 0.648884 0.223696 O\n0.847051 0.351115 0.776291 O\n0.868487 0.868363 0.749925 O\n0.648927 0.152967 0.276225 O\n",
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"formula_full": "Li4 Cr2 Si4 O12",
"formula_reduced": "Li2Cr(SiO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 15
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{
"id": "jvasp-119538",
"created_at": "2022-09-04T14:38:48.623059Z",
"updated_at": "2022-09-04T14:38:48.623076Z",
"structure_string": "Li2 Mg1 Mn3 O8\n1.0\n5.014795 0.004081 3.052660\n1.717556 4.711488 3.052669\n0.005875 0.004104 5.870840\nLi Mg Mn O\n2 1 3 8\ndirect\n0.116894 0.116895 0.116895 Li\n0.883106 0.883105 0.883105 Li\n0.500001 0.500000 0.499999 Mg\n0.500001 0.499999 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.499999 0.500001 Mn\n0.262609 0.262609 0.262610 O\n0.710338 0.252745 0.252743 O\n0.252745 0.710338 0.252744 O\n0.252745 0.252744 0.710338 O\n0.747257 0.747256 0.289662 O\n0.747255 0.289663 0.747256 O\n0.289663 0.747255 0.747256 O\n0.737391 0.737390 0.737391 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.9671952838084197,
"density_atomic": 0.10105070136701708,
"volume": 138.544313009287,
"volume_molar": 5.9595239602816115,
"formula_full": "Li2 Mg1 Mn3 O8",
"formula_reduced": "Li2MgMn3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-119539",
"created_at": "2022-09-04T14:38:50.240498Z",
"updated_at": "2022-09-04T14:38:50.240507Z",
"structure_string": "Li4 Mn2 P2 C2 O14\n1.0\n4.905683 -0.204918 -0.494624\n-0.307074 6.064731 -0.620597\n-0.285295 -0.712353 8.577930\nLi Mn P C O\n4 2 2 2 14\ndirect\n0.580798 0.972943 0.220265 Li\n0.718370 0.520034 0.233866 Li\n0.278645 0.535768 0.811806 Li\n0.645024 0.125833 0.888785 Li\n0.168996 0.230592 0.341076 Mn\n0.855155 0.785763 0.663734 Mn\n0.281333 0.751293 0.423497 P\n0.735881 0.263288 0.576602 P\n0.220402 0.251752 0.040874 C\n0.822679 0.741158 0.967404 C\n0.642667 0.769131 0.838328 O\n0.927928 0.479545 0.655057 O\n0.783189 0.093882 0.689591 O\n0.195969 0.842139 0.586922 O\n0.435625 0.310607 0.556765 O\n0.585109 0.706473 0.437012 O\n0.714969 0.729963 0.093126 O\n0.092541 0.533622 0.340459 O\n0.241515 0.924280 0.311269 O\n0.403273 0.256622 0.175144 O\n0.321764 0.275590 0.916221 O\n-0.033784 0.222286 0.054963 O\n0.819836 0.166343 0.410662 O\n0.071768 0.734906 0.950348 O\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.09542790352674782,
"volume": 251.49876622064696,
"volume_molar": 6.310670713112788,
"formula_full": "Li4 Mn2 P2 C2 O14",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 1
},
{
"id": "jvasp-11954",
"created_at": "2022-09-04T14:36:34.910404Z",
"updated_at": "2022-09-04T14:36:34.910435Z",
"structure_string": "Mg13 Al14\n1.0\n8.358545 -0.000000 -2.955192\n-4.179273 7.238713 -2.955192\n-0.000000 0.000000 8.865576\nMg Al\n13 14\ndirect\n0.000000 0.000000 0.000000 Mg\n0.309153 0.654576 0.654577 Mg\n0.690848 0.345424 0.345424 Mg\n0.345424 0.000000 0.654577 Mg\n0.345424 0.345424 0.690848 Mg\n0.345424 0.654576 0.000000 Mg\n0.345424 0.690847 0.345424 Mg\n0.000000 0.654576 0.345424 Mg\n0.654577 0.654576 0.309153 Mg\n0.654577 0.000000 0.345424 Mg\n0.654577 0.345424 0.000000 Mg\n0.654577 0.309152 0.654577 Mg\n0.000000 0.345424 0.654577 Mg\n0.000000 0.699836 0.699837 Al\n0.300164 0.000000 0.300164 Al\n0.699837 0.000000 0.699837 Al\n0.699837 0.699836 0.000000 Al\n0.300164 0.300163 0.000000 Al\n0.344762 0.344762 0.344762 Al\n0.000000 0.000000 0.655238 Al\n0.000000 0.344762 0.000000 Al\n0.000000 0.000000 0.344762 Al\n0.000000 0.655238 0.000000 Al\n0.655238 0.655238 0.655239 Al\n0.000000 0.300163 0.300164 Al\n0.344762 0.000000 0.000000 Al\n0.655238 0.000000 0.000000 Al\n",
"nsites": 27,
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"elements": [
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],
"chemical_system": "Al-Mg",
"density": 2.1474639721984534,
"density_atomic": 0.05033438469453382,
"volume": 536.412636488077,
"volume_molar": 11.964268156940413,
"formula_full": "Mg13 Al14",
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"formula_anonymous": "A13B14",
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"spacegroup": 229
},
{
"id": "jvasp-119540",
"created_at": "2022-09-04T14:38:51.263979Z",
"updated_at": "2022-09-04T14:38:51.263998Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n4.768495 0.000379 0.037438\n0.026374 5.509924 0.584227\n-0.000171 0.159098 7.633418\nLi V O F\n1 6 7 5\ndirect\n0.499412 0.217793 0.778483 Li\n0.488368 0.510183 0.010812 V\n0.521296 0.803556 0.643448 V\n0.539916 0.168678 0.346674 V\n0.982979 0.356498 0.673470 V\n0.967491 0.671612 0.306780 V\n0.988298 -0.005386 0.017646 V\n0.818851 0.642735 0.550748 O\n0.798360 0.303331 0.907280 O\n0.788549 0.975521 0.240920 O\n0.697129 0.469174 0.237897 O\n0.317103 0.522997 0.762418 O\n0.201041 0.708691 0.084378 O\n0.695300 0.139677 0.580520 O\n0.297236 0.855403 0.419712 F\n0.196738 0.362768 0.428019 F\n0.198876 0.024486 0.765786 F\n0.295225 0.197156 0.109321 F\n0.694162 0.810927 0.895541 F\n",
"nsites": 19,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.311360023247256,
"density_atomic": 0.09494414630359854,
"volume": 200.11765590313036,
"volume_molar": 6.342824696894189,
"formula_full": "Li1 V6 O7 F5",
"formula_reduced": "LiV6O7F5",
"formula_anonymous": "AB5C6D7",
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},
{
"id": "jvasp-119541",
"created_at": "2022-09-04T14:38:51.282386Z",
"updated_at": "2022-09-04T14:38:51.282396Z",
"structure_string": "Na6 Fe2 O8\n1.0\n7.191212 0.163998 0.000067\n0.132631 6.013269 0.000067\n-0.000027 -0.000034 5.448350\nNa Fe O\n6 2 8\ndirect\n0.004878 0.145496 0.481386 Na\n0.244218 0.327582 0.979559 Na\n0.255781 0.672419 0.479557 Na\n0.495120 0.854504 0.981386 Na\n0.738682 0.675301 0.496449 Na\n0.761317 0.324700 0.996450 Na\n0.998571 0.820393 0.998806 Fe\n0.501430 0.179609 0.498805 Fe\n0.012697 0.092878 0.903352 O\n0.987893 0.800394 0.311779 O\n0.208846 0.701895 0.896224 O\n0.291150 0.298107 0.396224 O\n0.512106 0.199607 0.811781 O\n0.487303 0.907123 0.403353 O\n0.705043 0.305957 0.417179 O\n0.794955 0.694047 0.917181 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-Na-O",
"density": 2.662865660357963,
"density_atomic": 0.06794551051632551,
"volume": 235.48281377848537,
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"formula_full": "Na6 Fe2 O8",
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"formula_anonymous": "AB3C4",
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"spacegroup": 4
},
{
"id": "jvasp-119542",
"created_at": "2022-09-04T14:38:35.213445Z",
"updated_at": "2022-09-04T14:38:35.213471Z",
"structure_string": "Li4 Cr2 P4 O14\n1.0\n5.302177 0.025123 0.000959\n-2.442950 6.592284 -0.000445\n-0.001562 -0.000005 8.455035\nLi Cr P O\n4 2 4 14\ndirect\n0.241786 0.901621 0.828567 Li\n0.758215 0.098378 0.328567 Li\n0.414910 0.635112 0.652087 Li\n0.585088 0.364886 0.152086 Li\n0.457872 0.267034 0.510560 Cr\n0.542128 0.732965 0.010561 Cr\n0.172524 0.929979 0.215374 P\n0.827475 0.070019 0.715374 P\n0.166481 0.520944 0.310485 P\n0.833519 0.479056 0.810486 P\n0.636050 0.469598 0.675818 O\n0.363949 0.530400 0.175818 O\n0.883558 0.381991 0.277333 O\n0.116441 0.618006 0.777334 O\n0.832554 0.250442 0.837144 O\n0.167446 0.749557 0.337143 O\n0.109453 0.065663 0.699301 O\n0.296879 0.895705 0.057976 O\n0.372134 0.119833 0.296222 O\n0.627867 0.880166 0.796223 O\n0.274997 0.470861 0.467187 O\n0.890548 0.934337 0.199301 O\n0.703120 0.104293 0.557976 O\n0.725004 0.529137 0.967187 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.6902931991630625,
"density_atomic": 0.08106694089163366,
"volume": 296.05163012234584,
"volume_molar": 7.428602453434261,
"formula_full": "Li4 Cr2 P4 O14",
"formula_reduced": "Li2CrP2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.759011075,
"spacegroup": 4
},
{
"id": "jvasp-119543",
"created_at": "2022-09-04T14:38:35.264377Z",
"updated_at": "2022-09-04T14:38:35.264402Z",
"structure_string": "Li6 Mn4 V2 O12\n1.0\n2.838560 0.000004 -0.000001\n-0.000014 13.206079 3.046011\n0.000003 0.012037 5.789197\nLi Mn V O\n6 4 2 12\ndirect\n1.000001 0.666667 0.166667 Li\n0.500000 0.166666 0.166669 Li\n-0.000000 0.002093 0.489331 Li\n0.500000 0.502093 0.489331 Li\n-0.000000 0.331240 0.844006 Li\n0.500000 0.831241 0.844005 Li\n0.500001 0.507512 -0.004865 Mn\n0.500001 0.825822 0.338200 Mn\n0.000000 0.007511 -0.004865 Mn\n0.000000 0.325822 0.338201 Mn\n0.000000 0.666667 0.666667 V\n0.500000 0.166666 0.666669 V\n-0.000000 0.174265 0.899292 O\n-0.000000 0.507091 0.761529 O\n0.499999 0.007090 0.761529 O\n0.000000 0.826243 0.571807 O\n0.500000 0.326242 0.571808 O\n0.000001 0.829566 0.109296 O\n0.500001 0.329566 0.109297 O\n0.000000 0.503768 0.224040 O\n0.500000 0.003767 0.224040 O\n0.000000 0.159068 0.434046 O\n0.500000 0.659068 0.434044 O\n0.500000 0.674265 0.899291 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.250836977716564,
"density_atomic": 0.11064435745309868,
"volume": 216.911196851348,
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"formula_full": "Li6 Mn4 V2 O12",
"formula_reduced": "Li3Mn2VO6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-119545",
"created_at": "2022-09-04T14:38:35.298278Z",
"updated_at": "2022-09-04T14:38:35.298304Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.499597 0.019473 0.630674\n-1.258904 5.808342 -1.355900\n-0.183575 0.157725 9.293835\nLi Fe P O\n4 4 4 16\ndirect\n0.320095 0.333939 0.030771 Li\n0.679924 0.666064 0.969225 Li\n0.845556 0.516875 0.272207 Li\n0.154442 0.483103 0.727794 Li\n0.221782 -0.001347 0.743852 Fe\n0.783630 0.851749 0.661987 Fe\n0.778218 0.001337 0.256152 Fe\n0.216372 0.148262 0.338005 Fe\n0.662804 0.297972 0.567694 P\n0.337188 0.702038 0.432305 P\n0.805604 0.189487 0.948782 P\n0.194404 0.810507 0.051219 P\n0.812887 0.540757 0.629524 O\n0.187101 0.459257 0.370467 O\n0.395226 0.253780 0.637717 O\n0.604771 0.746218 0.362287 O\n0.819991 0.133564 0.596926 O\n0.180015 0.866457 0.403074 O\n0.696755 0.934159 0.878206 O\n0.641488 0.343737 0.921201 O\n0.162158 0.785201 0.883156 O\n0.837835 0.214784 0.116845 O\n0.074596 0.253647 0.875308 O\n0.925416 0.746341 0.124694 O\n0.640621 0.263080 0.396984 O\n0.358538 0.656270 0.078800 O\n0.303245 0.065841 0.121790 O\n0.359367 0.736918 0.603015 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 298.83405386958464,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-119546",
"created_at": "2022-09-04T14:38:51.607513Z",
"updated_at": "2022-09-04T14:38:51.607541Z",
"structure_string": "Mn5 Sn1 O12\n1.0\n5.091816 -0.008393 0.241884\n-2.555758 4.403948 0.241884\n0.418015 0.724513 8.953601\nMn Sn O\n5 1 12\ndirect\n0.833063 0.166939 0.499999 Mn\n0.333329 0.666672 -0.000000 Mn\n0.666672 0.333330 -0.000000 Mn\n0.166939 0.833062 0.500000 Mn\n0.500001 0.500000 0.499999 Mn\n0.000000 0.000000 0.000000 Sn\n0.962716 0.605595 0.112946 O\n0.680163 0.680162 0.887066 O\n0.394407 0.037285 0.887053 O\n0.201078 0.534211 0.395751 O\n0.868433 0.868433 0.394286 O\n0.798924 0.465790 0.604248 O\n0.465790 0.798923 0.604248 O\n0.319839 0.319839 0.112933 O\n0.605595 0.962715 0.112946 O\n0.037286 0.394405 0.887053 O\n0.534212 0.201078 0.395751 O\n0.131569 0.131568 0.605713 O\n",
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"volume": 198.79796184686725,
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"formula_full": "Mn5 Sn1 O12",
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"formula_anonymous": "AB5C12",
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"spacegroup": 12
},
{
"id": "jvasp-119547",
"created_at": "2022-09-04T14:38:48.748806Z",
"updated_at": "2022-09-04T14:38:48.748821Z",
"structure_string": "Na2 Mn2 O8\n1.0\n5.217959 0.066317 0.000000\n-2.062925 4.793311 0.000000\n-0.000000 -0.000000 7.079207\nNa Mn O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.371696 0.628304 0.750000 Mn\n0.628303 0.371697 0.250000 Mn\n0.290636 0.250347 0.250000 O\n0.250347 0.290636 0.750000 O\n0.266366 0.733633 0.563087 O\n0.733633 0.266367 0.063087 O\n0.733633 0.266367 0.436914 O\n0.266366 0.733633 0.936914 O\n0.749653 0.709364 0.250000 O\n0.709364 0.749654 0.750000 O\n",
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"volume": 178.02865701881123,
"volume_molar": 8.934280265675362,
"formula_full": "Na2 Mn2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-119548",
"created_at": "2022-09-04T14:38:44.489412Z",
"updated_at": "2022-09-04T14:38:44.489427Z",
"structure_string": "V4 O4 F12\n1.0\n4.574992 -0.000000 0.000000\n0.000000 4.806039 0.000000\n-0.000000 -0.000000 12.586334\nV O F\n4 4 12\ndirect\n0.000000 0.000000 0.117057 V\n0.500000 0.000000 0.920592 V\n-0.000000 0.500000 0.617057 V\n0.500000 0.500000 0.420592 V\n0.254136 0.150582 0.039421 O\n0.254136 0.349418 0.539421 O\n0.745864 0.650583 0.539421 O\n0.745864 0.849418 0.039421 O\n0.276897 0.701611 0.937721 F\n0.276897 0.798389 0.437722 F\n0.186048 0.748299 0.691394 F\n0.722265 0.671396 0.328859 F\n0.277735 0.328604 0.328859 F\n0.813951 0.248299 0.191394 F\n0.723103 0.201611 0.437722 F\n0.723103 0.298389 0.937721 F\n0.186048 0.751701 0.191394 F\n0.277735 0.171396 0.828859 F\n0.813951 0.251701 0.691394 F\n0.722265 0.828604 0.828859 F\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "F-O-V",
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"density_atomic": 0.07226917777705072,
"volume": 276.7431513016474,
"volume_molar": 8.33293105752249,
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"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
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"spacegroup": 30
}
]
}