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{
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"results": [
{
"id": "jvasp-43665",
"created_at": "2022-09-04T14:37:51.344548Z",
"updated_at": "2022-09-04T14:37:51.344564Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n2.537648 -4.395337 -0.000000\n2.537649 4.395336 0.000000\n0.000000 -0.000000 13.805085\nLi V O F\n3 6 3 15\ndirect\n0.670429 0.662783 0.129596 Li\n0.337218 0.007646 0.796263 Li\n0.992354 0.329572 0.462929 Li\n0.306750 0.970445 0.492335 V\n0.967733 0.307778 0.669765 V\n0.029555 0.336306 0.159002 V\n0.340047 0.032268 0.003099 V\n0.663695 0.693250 0.825669 V\n0.692223 0.659954 0.336432 V\n0.717406 0.001198 0.747589 O\n-0.001198 0.716208 0.414255 O\n0.283792 0.282595 0.080922 O\n0.019117 0.973224 0.907404 F\n0.022878 0.664524 0.078096 F\n0.981365 0.648406 0.747596 F\n0.667041 0.018636 0.080928 F\n0.718235 0.381938 0.238854 F\n0.663703 0.281765 0.572188 F\n0.362698 0.630214 0.243431 F\n0.618063 0.336298 0.905521 F\n0.351595 0.332959 0.414262 F\n0.335476 0.358353 0.744762 F\n0.641647 0.977123 0.411429 F\n0.267515 0.637303 0.576766 F\n0.369787 0.732485 0.910099 F\n0.954107 0.980883 0.240737 F\n0.026776 0.045894 0.574070 F\n",
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"density_atomic": 0.08767405386391959,
"volume": 307.95884084369095,
"volume_molar": 6.8687832883227555,
"formula_full": "Li3 V6 O3 F15",
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"formula_anonymous": "ABC2D5",
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{
"id": "jvasp-29441",
"created_at": "2022-09-04T14:37:58.790441Z",
"updated_at": "2022-09-04T14:37:58.790458Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n6.041147 0.000000 1.723344\n3.020574 8.907436 0.861672\n-0.190088 0.000000 12.116587\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.035630 -0.000000 -0.000000 Cd\n0.474105 0.685701 0.378656 Hg\n0.852760 0.685701 0.621344 Hg\n0.159805 0.314300 0.378656 Hg\n0.538461 0.314300 0.621344 Hg\n0.933429 0.736423 0.854755 C\n0.788183 0.736423 0.145244 C\n0.524608 0.263577 0.145245 C\n0.259626 -0.000000 0.228591 C\n0.488217 -0.000000 0.771409 C\n0.669852 0.263577 0.854755 C\n0.257747 0.385668 0.175348 S\n0.658757 -0.000000 0.642852 S\n0.301609 -0.000000 0.357148 S\n0.433096 0.385668 0.824652 S\n0.643414 0.614333 0.175348 S\n0.818763 0.614333 0.824652 S\n0.061211 0.307597 0.599449 Br\n0.368809 0.692403 0.599448 Br\n0.660660 0.307597 0.400551 Br\n0.968257 0.692403 0.400551 Br\n0.232623 -0.000000 0.136316 N\n0.015838 0.820210 0.879082 N\n0.836047 0.179791 0.879082 N\n0.715130 0.179791 0.120917 N\n0.368939 -0.000000 0.863684 N\n0.894920 0.820210 0.120917 N\n",
"nsites": 27,
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"elements": [
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"Hg",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-Hg-N-S",
"density": 4.013338309655217,
"density_atomic": 0.041226081885737224,
"volume": 654.9252018378455,
"volume_molar": 14.60759908421821,
"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
"formula_reduced": "CdHg4C6S6(Br2N3)2",
"formula_anonymous": "AB4C4D6E6F6",
"energy_above_hull": 3.304246817407408,
"spacegroup": 42
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{
"id": "jvasp-33330",
"created_at": "2022-09-04T14:37:51.299674Z",
"updated_at": "2022-09-04T14:37:51.299714Z",
"structure_string": "Si1 H12 C2 N6 F6\n1.0\n5.768193 3.664037 -2.560732\n-5.768193 3.664037 2.560732\n-0.073272 0.000000 5.885570\nSi H C N F\n1 12 2 6 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.547422 0.010915 0.746421 H\n0.989086 0.452579 0.746421 H\n0.452579 0.989086 0.253579 H\n0.010915 0.547422 0.253579 H\n0.305625 0.012619 0.739956 H\n0.987381 0.694376 0.739956 H\n0.694376 0.987381 0.260044 H\n0.012619 0.305625 0.260044 H\n0.307479 0.452579 0.741433 H\n0.547422 0.692522 0.741433 H\n0.692522 0.547422 0.258567 H\n0.452579 0.307479 0.258567 H\n0.722204 0.277797 0.272660 C\n0.277797 0.722204 0.727340 C\n0.382655 0.617346 0.719804 N\n0.617346 0.382654 0.280197 N\n0.383176 0.933027 0.727986 N\n0.066974 0.616825 0.727986 N\n0.616825 0.066973 0.272014 N\n0.933028 0.383176 0.272014 N\n0.179794 0.152795 0.806900 F\n0.847206 0.820207 0.806900 F\n0.820207 0.847206 0.193100 F\n0.152795 0.179794 0.193100 F\n0.851254 0.148747 0.832559 F\n0.148748 0.851253 0.167441 F\n",
"nsites": 27,
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"elements": [
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"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si",
"density": 1.7600494358031098,
"density_atomic": 0.10913210248298731,
"volume": 247.40657776852646,
"volume_molar": 5.518211986192418,
"formula_full": "Si1 H12 C2 N6 F6",
"formula_reduced": "SiH12C2(NF)6",
"formula_anonymous": "AB2C6D6E12",
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},
{
"id": "jvasp-29614",
"created_at": "2022-09-04T14:37:59.819317Z",
"updated_at": "2022-09-04T14:37:59.819340Z",
"structure_string": "Cd9 I18\n1.0\n4.286589 0.000000 0.000000\n-2.143295 3.712296 -0.000000\n-0.000000 -0.000000 61.906413\nCd I\n9 18\ndirect\n0.000000 0.000000 0.805554 Cd\n0.666668 0.333333 0.472239 Cd\n0.000000 0.000000 0.138899 Cd\n0.666668 0.333333 0.027797 Cd\n0.666668 0.333333 0.250027 Cd\n0.000000 0.000000 0.916631 Cd\n0.000000 0.000000 0.694428 Cd\n0.333334 0.666668 0.361097 Cd\n0.666668 0.333333 0.583303 Cd\n0.666668 0.333333 0.110902 I\n0.666668 0.333333 0.666423 I\n0.333334 0.666668 0.833564 I\n0.000000 0.000000 0.333081 I\n0.666668 0.333333 0.389099 I\n0.333334 0.666668 0.166921 I\n0.000000 0.000000 0.999796 I\n0.333334 0.666668 0.944655 I\n0.333334 0.666668 0.055820 I\n0.666668 0.333333 0.888631 I\n0.333334 0.666668 0.611324 I\n0.333334 0.666668 0.500243 I\n0.333334 0.666668 0.278033 I\n0.000000 0.000000 0.444219 I\n0.000000 0.000000 0.555304 I\n0.000000 0.000000 0.222024 I\n0.666668 0.333333 0.777545 I\n0.333334 0.666668 0.722441 I\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.555760436418866,
"density_atomic": 0.02740776872104424,
"volume": 985.1221482056966,
"volume_molar": 21.972386082549207,
"formula_full": "Cd9 I18",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
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"spacegroup": 156
},
{
"id": "jvasp-46734",
"created_at": "2022-09-04T14:38:03.972018Z",
"updated_at": "2022-09-04T14:38:03.972048Z",
"structure_string": "Li3 Mn6 F18\n1.0\n8.703971 0.000000 0.000000\n-4.351985 7.537556 -0.000021\n0.000000 0.000035 4.624912\nLi Mn F\n3 6 18\ndirect\n0.333336 0.666675 0.506526 Li\n-0.000009 0.000000 0.000000 Li\n0.666660 0.333326 0.493474 Li\n0.685028 0.685031 0.499998 Mn\n0.314961 0.000000 0.500000 Mn\n0.649389 0.000000 0.000000 Mn\n-0.000002 0.314970 0.500002 Mn\n-0.000005 0.649391 -0.000004 Mn\n0.350604 0.350609 0.000004 Mn\n0.439566 0.225211 0.729319 F\n0.774784 0.214363 0.729318 F\n0.785639 0.560418 0.729314 F\n0.893594 0.773578 0.231911 F\n0.540915 0.106815 0.257077 F\n0.565894 0.459076 0.257087 F\n0.773583 0.893606 0.768075 F\n0.459082 0.565902 0.742930 F\n0.120017 0.226423 0.768089 F\n0.560420 0.785638 0.270682 F\n0.225222 0.439583 0.270685 F\n0.893180 0.434099 0.257069 F\n0.434100 0.893186 0.742923 F\n0.106819 0.540925 0.742913 F\n0.214357 0.774791 0.270681 F\n0.106387 0.879985 0.768073 F\n0.226403 0.120016 0.231927 F\n0.879977 0.106396 0.231925 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.7893858201839277,
"density_atomic": 0.08898407768911383,
"volume": 303.4250699808415,
"volume_molar": 6.767661042731399,
"formula_full": "Li3 Mn6 F18",
"formula_reduced": "LiMn2F6",
"formula_anonymous": "AB2C6",
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"spacegroup": 150
},
{
"id": "jvasp-54839",
"created_at": "2022-09-04T14:37:44.741479Z",
"updated_at": "2022-09-04T14:37:44.741507Z",
"structure_string": "K2 Mn1 Nb6 Cl18\n1.0\n8.135038 0.001823 5.738915\n2.975666 7.571277 5.738916\n0.002674 0.001823 9.955600\nK Mn Nb Cl\n2 1 6 18\ndirect\n0.278095 0.278095 0.278096 K\n0.721905 0.721904 0.721905 K\n0.000000 0.000000 0.000000 Mn\n0.291562 0.655819 0.410474 Nb\n0.410474 0.291562 0.655820 Nb\n0.655820 0.410474 0.291563 Nb\n0.708438 0.344180 0.589527 Nb\n0.344181 0.589526 0.708438 Nb\n0.589526 0.708438 0.344181 Nb\n0.215496 0.357437 0.929638 Cl\n0.563352 0.422906 0.850464 Cl\n0.848848 0.303745 0.021843 Cl\n0.151153 0.696255 0.978158 Cl\n0.577093 0.149536 0.436648 Cl\n0.642563 0.070362 0.784505 Cl\n0.303745 0.021842 0.848848 Cl\n0.929638 0.215495 0.357438 Cl\n0.422907 0.850464 0.563353 Cl\n0.784505 0.642563 0.070363 Cl\n0.696256 0.978158 0.151153 Cl\n0.436648 0.577093 0.149537 Cl\n0.850464 0.563352 0.422907 Cl\n0.357438 0.929638 0.215496 Cl\n0.978158 0.151152 0.696256 Cl\n0.070362 0.784504 0.642563 Cl\n0.021842 0.848847 0.303745 Cl\n0.149536 0.436648 0.577094 Cl\n",
"nsites": 27,
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"elements": [
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],
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"density": 3.5995437079415002,
"density_atomic": 0.044048019120945615,
"volume": 612.9674055458494,
"volume_molar": 13.67176295366337,
"formula_full": "K2 Mn1 Nb6 Cl18",
"formula_reduced": "K2Mn(NbCl3)6",
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{
"id": "jvasp-113084",
"created_at": "2022-09-04T14:38:46.654073Z",
"updated_at": "2022-09-04T14:38:46.654099Z",
"structure_string": "Li3 Mn8 O16\n1.0\n5.731115 -0.000000 0.000000\n0.000000 5.731115 0.000000\n-0.000000 -0.000000 8.101419\nLi Mn O\n3 8 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.754373 Li\n-0.000000 0.500000 0.245627 Li\n-0.000000 0.746871 0.875637 Mn\n0.500000 0.250763 0.373019 Mn\n0.746871 0.000000 0.124363 Mn\n0.250763 0.500000 0.626981 Mn\n0.253128 0.000000 0.124363 Mn\n-0.000000 0.253128 0.875637 Mn\n0.500000 0.749236 0.373019 Mn\n0.749236 0.500000 0.626981 Mn\n0.500000 0.222368 0.138906 O\n0.777631 0.500000 0.861094 O\n0.274485 0.000000 0.362984 O\n0.222368 0.500000 0.861094 O\n0.725514 0.000000 0.362984 O\n-0.000000 0.725514 0.637016 O\n-0.000000 0.224497 0.112213 O\n0.274769 0.500000 0.387257 O\n0.224497 0.000000 0.887787 O\n0.725230 0.500000 0.387257 O\n0.775503 0.000000 0.887787 O\n0.500000 0.777631 0.138906 O\n-0.000000 0.775503 0.112213 O\n0.500000 0.274769 0.612743 O\n0.500000 0.725230 0.612743 O\n-0.000000 0.274485 0.637016 O\n",
"nsites": 27,
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"elements": [
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],
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"density": 4.470081857476962,
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"volume": 266.0966090788267,
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"formula_full": "Li3 Mn8 O16",
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},
{
"id": "jvasp-120545",
"created_at": "2022-09-04T14:38:52.441104Z",
"updated_at": "2022-09-04T14:38:52.441141Z",
"structure_string": "Ba6 Ho2 Al2 Rh2 O15\n1.0\n5.897354 -0.007806 0.000000\n-2.937903 5.113470 0.000000\n-0.000000 -0.000000 14.793368\nBa Ho Al Rh O\n6 2 2 2 15\ndirect\n0.329753 0.670247 0.187482 Ba\n0.329753 0.670247 0.812518 Ba\n0.014153 0.985847 -0.000000 Ba\n0.660760 0.339239 0.646989 Ba\n0.660760 0.339239 0.353011 Ba\n0.986309 0.013689 0.500000 Ba\n0.994790 0.005209 0.248105 Ho\n0.994790 0.005209 0.751895 Ho\n0.663542 0.336457 0.885564 Al\n0.663542 0.336457 0.114436 Al\n0.323683 0.676317 0.584003 Rh\n0.323683 0.676317 0.415998 Rh\n0.618483 0.381516 -0.000000 O\n0.170697 0.351778 0.660925 O\n0.648222 0.829303 0.660925 O\n0.167580 0.832420 0.668842 O\n0.170697 0.351778 0.339076 O\n0.648222 0.829303 0.339076 O\n0.834064 0.165935 0.138012 O\n0.348282 0.162243 0.838524 O\n0.834064 0.165935 0.861988 O\n0.837756 0.651717 0.838524 O\n0.348282 0.162243 0.161476 O\n0.002841 0.529062 0.500000 O\n0.837756 0.651717 0.161476 O\n0.167580 0.832420 0.331159 O\n0.470938 0.997159 0.500000 O\n",
"nsites": 27,
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"elements": [
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],
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"volume": 445.7686982969961,
"volume_molar": 9.942525361283272,
"formula_full": "Ba6 Ho2 Al2 Rh2 O15",
"formula_reduced": "Ba6Ho2Al2Rh2O15",
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"spacegroup": 38
},
{
"id": "jvasp-119749",
"created_at": "2022-09-04T14:38:52.683667Z",
"updated_at": "2022-09-04T14:38:52.683685Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n4.968608 -0.002472 -1.159946\n-0.194930 5.430150 -0.822464\n-0.019969 0.124452 11.293974\nLi V O F\n3 6 3 15\ndirect\n0.737425 0.352601 0.517939 Li\n0.932074 0.322454 0.812978 Li\n0.052201 0.475987 0.142722 Li\n-0.003115 0.993756 0.003649 V\n0.337772 0.342202 0.670951 V\n0.188357 0.167838 0.350510 V\n0.671480 0.665776 0.315237 V\n0.834114 0.837531 0.663779 V\n0.492165 0.503877 0.994637 V\n0.686397 0.584010 0.159299 O\n0.304083 0.420597 0.832463 O\n0.359818 0.252995 0.507210 O\n0.006657 0.866541 0.373684 F\n0.552778 0.048122 0.714378 F\n0.658057 0.800501 0.954500 F\n0.969554 0.111619 0.173330 F\n0.126662 0.633494 0.622009 F\n0.973357 0.155572 0.623442 F\n0.186900 0.690714 0.047109 F\n0.039740 0.947899 0.832814 F\n0.634813 0.714353 0.494477 F\n0.323419 0.215518 0.046332 F\n0.469031 0.968322 0.295894 F\n0.811850 0.310101 0.959766 F\n0.321382 0.466642 0.289637 F\n0.865246 0.367075 0.375605 F\n0.697585 0.526185 0.711542 F\n",
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"elements": [
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],
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"volume": 305.1201085813623,
"volume_molar": 6.80546756512388,
"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 1
},
{
"id": "jvasp-119138",
"created_at": "2022-09-04T14:38:53.073856Z",
"updated_at": "2022-09-04T14:38:53.073882Z",
"structure_string": "Tb2 Ti2 Fe22 H1\n1.0\n4.692073 -0.000000 -0.000000\n-2.346036 5.929125 -0.007380\n-0.000000 -0.001591 11.856947\nTb Ti Fe H\n2 2 22 1\ndirect\n0.002868 0.005736 0.002763 Tb\n0.502652 0.005306 0.502779 Tb\n0.312908 0.625818 0.313914 Ti\n0.814405 0.628813 0.813427 Ti\n0.175925 0.351852 0.176155 Fe\n0.322756 0.645513 0.679275 Fe\n0.821079 0.642160 0.178888 Fe\n0.179874 0.359750 0.822079 Fe\n0.678230 0.356462 0.321717 Fe\n0.500236 0.501178 0.001180 Fe\n-0.000210 0.500763 0.501432 Fe\n0.000941 0.501178 0.001180 Fe\n0.500973 0.500763 0.501432 Fe\n0.252082 0.003789 0.749564 Fe\n0.751707 0.003789 0.749564 Fe\n0.676720 0.353441 0.676576 Fe\n0.250015 0.001423 0.251407 Fe\n0.116967 0.233934 0.616179 Fe\n0.614560 0.229121 0.115324 Fe\n0.387126 0.774254 0.886222 Fe\n0.885301 0.770603 0.386174 Fe\n0.610278 0.220557 0.888786 Fe\n0.108701 0.217404 0.391178 Fe\n0.890840 0.781683 0.608738 Fe\n0.389109 0.778219 0.110290 Fe\n0.751407 0.001423 0.251407 Fe\n0.502539 0.005078 0.002367 H\n",
"nsites": 27,
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],
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"volume_molar": 7.357246566854194,
"formula_full": "Tb2 Ti2 Fe22 H1",
"formula_reduced": "Tb2Ti2Fe22H",
"formula_anonymous": "AB2C2D22",
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},
{
"id": "jvasp-48906",
"created_at": "2022-09-04T14:36:17.762366Z",
"updated_at": "2022-09-04T14:36:17.762388Z",
"structure_string": "Li6 Mn3 F18\n1.0\n8.421652 -0.000010 0.000150\n-4.210835 7.293414 -0.000288\n0.000079 -0.000130 4.568084\nLi Mn F\n6 3 18\ndirect\n-0.000009 0.635993 0.000015 Li\n0.000004 0.301198 0.500019 Li\n0.364009 0.364014 -0.000005 Li\n0.301194 0.000006 0.499981 Li\n0.698802 0.698804 0.499999 Li\n0.635991 -0.000004 -0.000011 Li\n-0.000005 -0.000000 -0.000000 Mn\n0.666662 0.333333 0.490734 Mn\n0.333330 0.666667 0.509265 Mn\n0.459000 0.236502 0.716303 F\n0.763500 0.222509 0.716304 F\n0.902140 0.792276 0.223911 F\n0.777488 0.541005 0.716317 F\n0.548871 0.126534 0.264779 F\n0.792273 0.902144 0.776085 F\n0.577662 0.451120 0.264785 F\n0.540993 0.777485 0.283692 F\n0.236493 0.458994 0.283685 F\n0.207717 0.109869 0.223915 F\n0.109863 0.207721 0.776089 F\n0.873452 0.422333 0.264786 F\n0.422334 0.873464 0.735222 F\n0.126539 0.548879 0.735212 F\n0.222504 0.763500 0.283695 F\n0.097849 0.890130 0.776066 F\n0.451116 0.577666 0.735212 F\n0.890128 0.097854 0.223930 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.2457081247992563,
"density_atomic": 0.09622808058136499,
"volume": 280.5833789563155,
"volume_molar": 6.258194825893904,
"formula_full": "Li6 Mn3 F18",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.3105987707088121,
"spacegroup": 150
},
{
"id": "jvasp-26681",
"created_at": "2022-09-04T14:37:05.441673Z",
"updated_at": "2022-09-04T14:37:05.441707Z",
"structure_string": "Na9 Os3 O15\n1.0\n2.780601 -4.816141 0.000000\n2.780601 4.816141 -0.000000\n0.000000 -0.000000 13.425352\nNa Os O\n9 3 15\ndirect\n0.905121 0.617208 0.917745 Na\n-0.000000 0.729576 0.666667 Na\n0.270424 0.270424 0.000000 Na\n0.617208 0.905121 0.082255 Na\n0.287913 0.382792 0.748921 Na\n0.382792 0.287913 0.251079 Na\n0.094879 0.712087 0.415588 Na\n0.712087 0.094879 0.584412 Na\n0.729576 -0.000000 0.333333 Na\n0.388777 0.388777 0.500000 Os\n-0.000000 0.611223 0.166667 Os\n0.611223 -0.000000 0.833333 Os\n0.318909 0.159191 0.606938 O\n0.345026 0.817003 0.232613 O\n0.182997 0.528024 0.565946 O\n0.712342 0.712342 0.500000 O\n0.159191 0.318909 0.393061 O\n0.840808 0.159718 0.940271 O\n-0.000000 0.287657 0.166667 O\n0.159718 0.840808 0.059729 O\n0.840282 0.681091 0.273604 O\n0.654973 0.471976 0.100720 O\n0.528024 0.182997 0.434054 O\n0.287657 -0.000000 0.833333 O\n0.471976 0.654973 0.899280 O\n0.817003 0.345026 0.767387 O\n0.681091 0.840282 0.726395 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Na",
"Os",
"O"
],
"chemical_system": "Na-O-Os",
"density": 4.699243223448433,
"density_atomic": 0.07508794512642557,
"volume": 359.5783578114983,
"volume_molar": 8.020116611075883,
"formula_full": "Na9 Os3 O15",
"formula_reduced": "Na3OsO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.9170032777777777,
"spacegroup": 152
}
]
}