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{
"id": "jvasp-119348",
"created_at": "2022-09-04T14:38:31.147495Z",
"updated_at": "2022-09-04T14:38:31.147525Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n4.913067 -0.007566 -2.829625\n-1.636060 4.638568 -2.819939\n-0.016893 0.007566 5.669631\nLi Co Ni O\n2 2 2 8\ndirect\n0.128882 0.878882 0.250000 Li\n0.871119 0.121118 0.750000 Li\n0.000000 0.500001 0.500000 Co\n0.500000 0.500000 -0.000001 Co\n0.500001 0.500000 0.500000 Ni\n0.500000 -0.000000 -0.000001 Ni\n0.263517 0.292335 0.528818 O\n0.263309 0.736502 0.526807 O\n0.709695 0.736502 0.973193 O\n0.263518 0.734701 0.971182 O\n0.736484 0.265300 0.028817 O\n0.736693 0.263499 0.473193 O\n0.290307 0.263499 0.026806 O\n0.736484 0.707665 0.471182 O\n",
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{
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"updated_at": "2022-09-04T14:38:45.332355Z",
"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n6.418967 -0.058450 1.397892\n2.776737 5.787597 1.397892\n-0.002510 -0.001564 6.883566\nYb Mo Cl O\n2 2 2 8\ndirect\n0.720960 0.720960 0.138637 Yb\n0.279041 0.279042 0.861363 Yb\n0.647032 0.647032 0.720259 Mo\n0.352969 0.352969 0.279741 Mo\n0.022889 0.022889 0.132856 Cl\n0.977111 0.977112 0.867144 Cl\n0.495503 0.890916 0.853246 O\n0.514614 0.514614 0.250190 O\n0.890915 0.495504 0.853246 O\n0.485386 0.485387 0.749810 O\n0.504497 0.109085 0.146753 O\n0.109086 0.504497 0.146753 O\n0.727970 0.727970 0.466147 O\n0.272030 0.272031 0.533853 O\n",
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"density_atomic": 0.05450166850470755,
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"formula_full": "Yb2 Mo2 Cl2 O8",
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{
"id": "jvasp-117253",
"created_at": "2022-09-04T14:38:46.964613Z",
"updated_at": "2022-09-04T14:38:46.964642Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n5.647581 0.047738 -0.080193\n-2.886770 4.710215 -1.638799\n0.140933 -0.045873 9.778324\nLi Mn Co O\n6 2 6 16\ndirect\n0.749933 0.500032 0.249993 Li\n0.249992 0.499970 0.750007 Li\n0.000039 0.500028 -0.000010 Li\n0.499993 0.499975 0.500050 Li\n-0.000004 0.500031 0.499988 Li\n0.500030 0.499975 -0.000029 Li\n0.000006 0.000018 0.000003 Mn\n0.499997 -0.000017 0.499996 Mn\n0.249995 -0.000008 0.749998 Co\n0.249997 0.000001 0.249999 Co\n-0.000002 -0.000012 0.499999 Co\n0.750004 0.000008 0.250000 Co\n0.750004 -0.000002 0.750000 Co\n0.500004 0.000015 0.000005 Co\n0.856382 0.215983 0.119184 O\n0.356381 0.215954 0.619183 O\n0.143621 0.784036 0.880819 O\n0.643616 0.784023 0.380813 O\n0.640517 0.784041 0.880824 O\n0.140521 0.784026 0.380807 O\n0.394961 0.789821 0.128207 O\n0.888985 0.777882 0.127873 O\n0.605053 0.210196 0.871785 O\n0.105041 0.210183 0.371795 O\n0.611008 0.222120 0.372127 O\n0.111022 0.222137 0.872120 O\n0.388982 0.777855 0.627877 O\n0.859481 0.215950 0.619178 O\n0.894948 0.789797 0.628212 O\n0.359480 0.215978 0.119192 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.1149113163223075,
"volume": 261.0708932778639,
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"formula_full": "Li6 Mn2 Co6 O16",
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"formula_anonymous": "AB3C3D8",
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},
{
"id": "jvasp-117001",
"created_at": "2022-09-04T14:38:47.035959Z",
"updated_at": "2022-09-04T14:38:47.035983Z",
"structure_string": "Tb2 In2 Ge4 O14\n1.0\n5.642382 0.028986 0.676397\n-1.541286 5.427867 0.676397\n-0.026013 -0.034612 9.843209\nTb In Ge O\n2 2 4 14\ndirect\n0.709269 0.290720 0.249993 Tb\n0.709281 0.290732 0.750008 Tb\n0.315490 0.684498 0.250008 In\n0.315503 0.684511 0.749992 In\n0.772441 0.772093 0.957769 Ge\n0.227908 0.227559 0.042231 Ge\n0.227904 0.227577 0.542233 Ge\n0.772423 0.772097 0.457768 Ge\n0.387472 0.057499 0.140958 O\n0.942502 0.612529 0.859043 O\n0.940445 0.059556 0.500000 O\n0.940442 0.059559 0.000000 O\n0.942471 0.612573 0.359000 O\n0.387428 0.057530 0.641000 O\n0.406590 0.384641 0.384551 O\n0.581448 0.898839 0.856837 O\n0.615360 0.593411 0.615449 O\n0.101160 0.418633 0.643121 O\n0.406581 0.384648 0.884553 O\n0.615352 0.593420 0.115448 O\n0.101162 0.418552 0.143164 O\n0.581367 0.898841 0.356880 O\n",
"nsites": 22,
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"elements": [
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"density": 5.836458484677109,
"density_atomic": 0.07280862093475358,
"volume": 302.1620203425497,
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"formula_full": "Tb2 In2 Ge4 O14",
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{
"id": "jvasp-112116",
"created_at": "2022-09-04T14:38:43.064504Z",
"updated_at": "2022-09-04T14:38:43.064525Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.057142 0.196317 0.482377\n1.391549 4.532208 -0.212011\n-0.359528 0.282863 12.759564\nCd H C O\n1 14 9 4\ndirect\n0.493375 0.269030 0.177079 Cd\n0.121124 0.652768 0.537090 H\n0.260485 0.043001 0.841627 H\n0.857174 0.029099 0.897390 H\n0.054587 0.100713 0.660082 H\n0.644127 0.095093 0.713163 H\n0.715554 0.643794 0.592821 H\n0.825645 0.163162 0.472490 H\n0.547240 0.506455 0.899244 H\n0.145418 0.531245 0.966147 H\n0.338303 0.586484 0.721805 H\n0.928025 0.580241 0.774823 H\n0.518932 0.671814 0.421798 H\n0.366528 0.026968 0.367743 H\n0.426463 0.167046 0.538173 H\n0.394635 0.810359 0.033451 C\n0.301533 0.668195 0.937745 C\n0.115941 0.888694 0.859903 C\n0.078276 0.731278 0.757435 C\n0.675134 0.017624 0.497162 C\n0.863660 0.795962 0.574527 C\n0.589758 0.866703 0.399147 C\n0.891021 0.764317 0.312803 C\n0.903804 0.950084 0.677342 C\n0.280156 0.096073 0.045966 O\n0.102350 0.496460 0.313415 O\n0.932704 0.945114 0.244971 O\n0.591643 0.648358 0.096336 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.1204980560043527,
"volume": 232.36889397608678,
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"formula_full": "Cd1 H14 C9 O4",
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"formula_anonymous": "AB4C9D14",
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"spacegroup": 1
},
{
"id": "jvasp-112414",
"created_at": "2022-09-04T14:38:40.060141Z",
"updated_at": "2022-09-04T14:38:40.060161Z",
"structure_string": "Li2 Fe2 Ge4 O12\n1.0\n6.320741 0.046383 0.946476\n0.450286 6.304852 0.946476\n-0.054772 -0.051376 5.145036\nLi Fe Ge O\n2 2 4 12\ndirect\n0.268852 0.731148 0.250001 Li\n0.731149 0.268851 0.750002 Li\n0.912276 0.087723 0.250001 Fe\n0.087724 0.912276 0.750001 Fe\n0.399098 0.203690 0.294455 Ge\n0.796310 0.600901 0.205547 Ge\n0.600903 0.796309 0.705547 Ge\n0.203691 0.399097 0.794456 Ge\n0.643283 0.120681 0.124562 O\n0.565105 0.707017 0.400403 O\n0.356718 0.879317 0.875441 O\n0.120682 0.643282 0.624562 O\n0.189529 0.027038 0.383665 O\n0.707018 0.565104 0.900404 O\n0.810472 0.972961 0.616337 O\n0.027039 0.189528 0.883666 O\n0.292983 0.434895 0.099599 O\n0.972962 0.810471 0.116337 O\n0.434895 0.292982 0.599600 O\n0.879318 0.356716 0.375440 O\n",
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"elements": [
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],
"chemical_system": "Fe-Ge-Li-O",
"density": 4.913009080083334,
"density_atomic": 0.09730513291233814,
"volume": 205.5390029426087,
"volume_molar": 6.188924036952218,
"formula_full": "Li2 Fe2 Ge4 O12",
"formula_reduced": "LiFe(GeO3)2",
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"spacegroup": 15
},
{
"id": "jvasp-21454",
"created_at": "2022-09-04T14:38:31.098883Z",
"updated_at": "2022-09-04T14:38:31.098902Z",
"structure_string": "Ho4 Be4 Si2 O14\n1.0\n7.300362 0.000000 0.000000\n0.000000 7.300362 -0.000000\n-0.000000 0.000000 4.764843\nHo Be Si O\n4 4 2 14\ndirect\n0.841489 0.658511 0.492466 Ho\n0.341489 0.841489 0.507533 Ho\n0.658511 0.158511 0.507533 Ho\n0.158511 0.341489 0.492466 Ho\n0.137517 0.637517 0.957813 Be\n0.637517 0.862483 0.042186 Be\n0.862483 0.362483 0.957813 Be\n0.362483 0.137517 0.042186 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.418037 0.337357 0.202488 O\n0.581963 0.662642 0.202488 O\n0.918036 0.162643 0.797511 O\n0.837357 0.918036 0.202488 O\n0.162643 0.081963 0.202488 O\n0.081963 0.837357 0.797511 O\n0.358303 0.141697 0.708147 O\n0.500000 0.000000 0.183112 O\n0.641697 0.858302 0.708147 O\n0.141697 0.641697 0.291852 O\n0.337357 0.581963 0.797511 O\n0.858302 0.358303 0.291852 O\n0.000000 0.500000 0.816887 O\n0.662642 0.418037 0.797511 O\n",
"nsites": 24,
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],
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"density": 6.381628805905461,
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"volume": 253.94366724262767,
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"formula_full": "Ho4 Be4 Si2 O14",
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"formula_anonymous": "AB2C2D7",
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},
{
"id": "jvasp-112405",
"created_at": "2022-09-04T14:38:39.955466Z",
"updated_at": "2022-09-04T14:38:39.955486Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.867974 0.040253 -0.298586\n-0.157473 6.055480 -0.084399\n-0.028492 0.036834 8.360033\nLi Mn O F\n4 8 12 4\ndirect\n0.209060 0.003244 0.106174 Li\n0.709062 0.503244 0.606171 Li\n0.790941 0.996755 0.893825 Li\n0.290939 0.496754 0.393828 Li\n0.250003 0.749994 0.749998 Mn\n0.749996 0.250005 0.250002 Mn\n0.000001 0.500003 0.000000 Mn\n0.500000 -0.000003 0.500000 Mn\n0.750000 0.750003 0.249995 Mn\n-0.000001 -0.000001 0.500000 Mn\n0.500001 0.500002 0.000001 Mn\n0.249999 0.249996 0.750002 Mn\n0.241778 0.287022 0.979375 O\n0.226733 0.725033 0.975894 O\n0.726724 0.225041 0.475893 O\n0.456778 0.501975 0.764451 O\n0.956774 0.001986 0.264450 O\n0.741783 0.787030 0.479372 O\n0.543222 0.498023 0.235547 O\n0.258216 0.212969 0.520626 O\n0.773267 0.274966 0.024106 O\n0.273278 0.774958 0.524107 O\n0.043225 0.998012 0.735549 O\n0.758223 0.712977 0.020625 O\n0.472882 0.993847 0.233307 F\n0.527118 0.006151 0.766692 F\n0.027114 0.506157 0.266693 F\n0.972886 0.493841 0.733306 F\n",
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],
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"density_atomic": 0.09425009233678996,
"volume": 297.08193706533234,
"volume_molar": 6.389533008074617,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
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{
"id": "jvasp-110489",
"created_at": "2022-09-04T14:38:37.403354Z",
"updated_at": "2022-09-04T14:38:37.403373Z",
"structure_string": "Ba2 U1 Be1 O6\n1.0\n5.016807 -0.000000 2.896455\n1.672269 4.729891 2.896455\n0.000000 -0.000000 5.792910\nBa U Be O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.749999 Ba\n0.500000 0.500000 0.499999 U\n0.000000 0.000000 0.000000 Be\n0.757476 0.242524 0.242523 O\n0.242524 0.757476 0.757475 O\n0.242524 0.757476 0.242523 O\n0.757476 0.242524 0.757475 O\n0.242524 0.242524 0.757475 O\n0.757477 0.757476 0.242523 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07274860878043714,
"volume": 137.4596733551433,
"volume_molar": 8.278015017682945,
"formula_full": "Ba2 U1 Be1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-106393",
"created_at": "2022-09-04T14:38:38.477900Z",
"updated_at": "2022-09-04T14:38:38.477922Z",
"structure_string": "Li1 Fe1 Si2 O6\n1.0\n5.385924 -0.015301 0.000000\n-2.715275 4.651418 0.000000\n0.000000 0.000000 5.589606\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.500000 0.000000 Fe\n0.500000 0.000000 0.665260 Si\n-0.000000 0.500000 0.334741 Si\n0.153743 0.366405 0.167812 O\n0.633594 0.846257 0.832189 O\n0.241938 0.758062 0.500000 O\n0.758061 0.241939 0.500000 O\n0.366404 0.153743 0.832189 O\n0.846256 0.633596 0.167812 O\n",
"nsites": 10,
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],
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"density": 2.553215426152283,
"density_atomic": 0.07153095830168767,
"volume": 139.79960897244214,
"volume_molar": 8.418929234250056,
"formula_full": "Li1 Fe1 Si2 O6",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.73558737,
"spacegroup": 21
},
{
"id": "jvasp-110334",
"created_at": "2022-09-04T14:38:38.449041Z",
"updated_at": "2022-09-04T14:38:38.449060Z",
"structure_string": "Na2 Li1 Tl1 F6\n1.0\n5.054381 -0.000000 2.918148\n1.684794 4.765316 2.918148\n0.000000 -0.000000 5.836296\nNa Li Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.750001 0.750001 Na\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Tl\n0.261874 0.261874 0.738127 F\n0.261873 0.738127 0.738127 F\n0.738125 0.738127 0.261875 F\n0.261873 0.738127 0.261875 F\n0.738126 0.261874 0.738127 F\n0.738126 0.261874 0.261875 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07113822242224144,
"volume": 140.5714067557793,
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"formula_full": "Na2 Li1 Tl1 F6",
"formula_reduced": "Na2LiTlF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-117133",
"created_at": "2022-09-04T14:38:46.328056Z",
"updated_at": "2022-09-04T14:38:46.328074Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n4.975504 0.035632 2.907328\n1.685363 4.681502 2.907328\n0.050315 0.035632 5.762435\nLi Mn Fe O\n2 3 1 8\ndirect\n0.878782 0.878783 0.878787 Li\n0.503539 0.503539 0.503541 Li\n0.993390 0.501007 0.501010 Mn\n0.501007 0.993390 0.501010 Mn\n0.501007 0.501007 0.993394 Mn\n0.119168 0.119168 0.119168 Fe\n0.738561 0.738562 0.738565 O\n0.748864 0.748864 0.285272 O\n0.748864 0.285270 0.748867 O\n0.285270 0.748864 0.748867 O\n0.728440 0.249018 0.249020 O\n0.249018 0.728440 0.249020 O\n0.249018 0.249018 0.728442 O\n0.255059 0.255059 0.255060 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.531233226991242,
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"volume": 132.85693257709872,
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"formula_full": "Li2 Mn3 Fe1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
}
]
}