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{
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{
"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",
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"formula_full": "Li6 Mn4 V2 O12",
"formula_reduced": "Li3Mn2VO6",
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"spacegroup": 12
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{
"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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],
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"density_atomic": 0.08106694089163366,
"volume": 296.05163012234584,
"volume_molar": 7.428602453434261,
"formula_full": "Li4 Cr2 P4 O14",
"formula_reduced": "Li2CrP2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 4
},
{
"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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"Fe",
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],
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"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-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",
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],
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"density": 4.311360023247256,
"density_atomic": 0.09494414630359854,
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"volume_molar": 6.342824696894189,
"formula_full": "Li1 V6 O7 F5",
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{
"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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],
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"density": 2.1474639721984534,
"density_atomic": 0.05033438469453382,
"volume": 536.412636488077,
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"formula_full": "Mg13 Al14",
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"spacegroup": 229
},
{
"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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"C",
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],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.9553159124807213,
"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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},
{
"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,
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"formula_full": "Li2 Mg1 Mn3 O8",
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"formula_anonymous": "AB2C3D8",
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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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"elements": [
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],
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{
"id": "jvasp-119536",
"created_at": "2022-09-04T14:38:44.474095Z",
"updated_at": "2022-09-04T14:38:44.474122Z",
"structure_string": "Fe8 O2 F14\n1.0\n7.568564 -0.189967 0.000000\n-4.924034 5.750925 0.000000\n-0.000000 -0.000000 6.753208\nFe O F\n8 2 14\ndirect\n0.125750 0.874249 0.005729 Fe\n0.624851 0.375148 0.976640 Fe\n0.394225 0.145188 0.508237 Fe\n0.854811 0.605774 0.508237 Fe\n0.605774 0.854811 0.008237 Fe\n0.145188 0.394225 0.008237 Fe\n0.874249 0.125749 0.505729 Fe\n0.375148 0.624851 0.476640 Fe\n0.622989 0.377010 0.700869 O\n0.377010 0.622989 0.200868 O\n0.019274 0.473063 0.501463 F\n0.218112 0.265234 0.502235 F\n0.734765 0.781887 0.502235 F\n0.980725 0.526935 0.001463 F\n0.473063 0.019274 0.001463 F\n0.624237 0.375761 0.279265 F\n0.265234 0.218112 0.002235 F\n0.873754 0.126245 0.810126 F\n0.126245 0.873754 0.310126 F\n0.126547 0.873452 0.703505 F\n0.526936 0.980724 0.501463 F\n0.781887 0.734765 0.002235 F\n0.375762 0.624237 0.779265 F\n0.873452 0.126547 0.203505 F\n",
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{
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"created_at": "2022-09-04T14:38:51.186834Z",
"updated_at": "2022-09-04T14:38:51.186860Z",
"structure_string": "V6 H6 O18\n1.0\n5.137979 0.066769 0.084533\n1.211924 7.754378 -0.660559\n-0.163171 -0.777917 8.371552\nV H O\n6 6 18\ndirect\n0.484866 0.816149 0.441290 V\n0.583309 0.182277 0.998092 V\n0.588024 0.187157 0.607245 V\n0.485591 0.804700 0.045349 V\n0.967081 0.930561 0.259770 V\n0.110108 0.068436 0.785461 V\n0.889845 0.606100 0.624897 H\n-0.021709 0.416539 0.682628 H\n0.832913 0.568690 0.221066 H\n0.202013 0.497271 0.600850 H\n-0.056530 0.363141 0.115853 H\n0.154283 0.462768 0.219352 H\n0.446575 0.258681 0.815945 O\n0.613441 0.648298 0.904020 O\n0.450352 0.341260 0.514110 O\n0.458392 0.337176 0.144744 O\n0.623116 0.669696 0.543363 O\n0.930322 0.916938 0.755281 O\n0.135148 0.088382 0.285528 O\n0.636512 0.730319 0.233153 O\n0.350690 0.012189 0.610695 O\n0.907589 0.233366 0.666277 O\n0.908187 0.222957 0.966413 O\n0.167272 0.775057 0.389502 O\n0.715680 0.986468 0.107821 O\n-0.036108 0.451410 0.218911 O\n0.356137 0.000821 0.933876 O\n0.714657 0.994094 0.435056 O\n0.165722 0.770108 0.090983 O\n0.041074 0.533321 0.674471 O\n",
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{
"id": "jvasp-119532",
"created_at": "2022-09-04T14:38:50.000658Z",
"updated_at": "2022-09-04T14:38:50.000671Z",
"structure_string": "V8 Hg2 O20\n1.0\n11.322617 -0.026387 0.323378\n10.746684 3.565268 0.323378\n-0.102785 -0.016482 9.660352\nV Hg O\n8 2 20\ndirect\n0.186920 0.186921 0.465325 V\n0.602253 0.602253 0.055270 V\n0.258857 0.258858 0.768914 V\n0.397746 0.397748 0.944730 V\n0.813079 0.813079 0.534676 V\n0.741142 0.741142 0.231086 V\n0.120746 0.120747 0.799468 V\n0.879254 0.879253 0.200533 V\n0.518394 0.518395 0.372707 Hg\n0.481605 0.481606 0.627293 Hg\n0.220287 0.220288 0.912418 O\n0.116976 0.116977 0.422696 O\n0.709697 0.709697 0.459559 O\n0.770459 0.770460 0.718818 O\n0.626737 0.626738 0.852144 O\n0.060309 0.060310 0.708161 O\n0.939690 0.939690 0.291840 O\n0.779713 0.779712 0.087582 O\n0.883023 0.883023 0.577304 O\n0.659924 0.659924 0.164643 O\n0.098270 0.098270 -0.002473 O\n0.461383 0.461384 0.849182 O\n0.180833 0.180834 0.664593 O\n0.538616 0.538616 0.150818 O\n0.340075 0.340076 0.835357 O\n0.290302 0.290303 0.540442 O\n0.229540 0.229540 0.281182 O\n0.819166 0.819166 0.335408 O\n0.373262 0.373262 0.147857 O\n0.901730 0.901729 0.002474 O\n",
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{
"id": "jvasp-119530",
"created_at": "2022-09-04T14:38:51.883501Z",
"updated_at": "2022-09-04T14:38:51.883519Z",
"structure_string": "Nd4 Co4 O12\n1.0\n5.363810 -0.000000 0.000000\n0.000000 5.406317 0.000000\n-0.000000 -0.000000 7.590947\nNd Co O\n4 4 12\ndirect\n0.009217 0.953573 0.750000 Nd\n0.490783 0.453572 0.750000 Nd\n0.509217 0.546428 0.250000 Nd\n0.990783 0.046428 0.250000 Nd\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 -0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.424258 0.989980 0.250000 O\n0.075742 0.489980 0.250000 O\n0.710412 0.288861 0.040158 O\n0.789588 0.788861 0.459842 O\n0.210412 0.211140 0.959842 O\n0.789588 0.788861 0.040158 O\n0.289588 0.711140 0.959842 O\n0.210412 0.211140 0.540158 O\n0.575742 0.010020 0.750000 O\n0.710412 0.288861 0.459842 O\n0.289588 0.711140 0.540158 O\n0.924258 0.510020 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Co",
"O"
],
"chemical_system": "Co-Nd-O",
"density": 7.578999401343522,
"density_atomic": 0.09085715712569647,
"volume": 220.1257515941311,
"volume_molar": 6.628141305003259,
"formula_full": "Nd4 Co4 O12",
"formula_reduced": "NdCoO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.09902258,
"spacegroup": 62
}
]
}