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{
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"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=spacegroup&page=51",
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{
"id": "oqmd-694804",
"created_at": "2022-09-04T15:18:05.288035Z",
"updated_at": "2022-09-04T15:18:05.288076Z",
"structure_string": "Li2 Mn1 Ga1 O6\n1.0\n-2.567647 -4.353680 0.064127\n-2.550658 4.343499 0.042575\n1.834113 0.015130 -4.618193\nGa Li Mn O\n1 2 1 6\ndirect\n0.176669 0.819151 0.994769 Ga\n0.995345 0.005058 0.502535 Li\n0.504419 0.498878 0.998448 Li\n0.807580 0.187006 0.010179 Mn\n0.188601 0.206133 0.199004 O\n0.600300 0.940586 0.220205 O\n0.935792 0.566286 0.232006 O\n0.435800 0.067896 0.769816 O\n0.057958 0.397353 0.776514 O\n0.797721 0.811461 0.796518 O\n",
"nsites": 10,
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"elements": [
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"density": 3.8206157056801873,
"density_atomic": 0.09809985513278582,
"volume": 101.93694971785858,
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"formula_full": "Li2 Mn1 Ga1 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "oqmd-107404",
"created_at": "2022-09-04T15:18:05.996838Z",
"updated_at": "2022-09-04T15:18:05.996874Z",
"structure_string": "Mg4 B8 H24\n1.0\n7.695479 -0.128295 0.031085\n0.244575 7.413605 -0.012971\n0.365805 -0.592707 8.539199\nB H Mg\n8 24 4\ndirect\n0.046452 0.101681 0.011239 B\n0.825407 0.060180 0.054510 B\n0.800183 0.556175 0.220196 B\n0.702920 0.688367 0.378748 B\n0.865240 0.455658 0.757981 B\n0.985350 0.655475 0.771604 B\n0.468961 0.806147 0.778028 B\n0.437696 0.769334 0.980103 B\n0.545840 0.651973 0.004088 H\n0.704697 0.163004 0.023404 H\n0.300967 0.702162 0.028307 H\n0.113582 0.248578 0.049225 H\n0.450093 0.911876 0.064370 H\n0.133636 0.994756 0.079938 H\n0.873319 0.638739 0.113323 H\n0.685575 0.463144 0.159677 H\n0.802133 0.041575 0.197473 H\n0.915076 0.459004 0.265209 H\n0.591564 0.809495 0.363172 H\n0.618313 0.578921 0.451020 H\n0.817404 0.766521 0.453312 H\n0.806509 0.404067 0.631633 H\n0.128151 0.633785 0.701658 H\n0.469253 0.655002 0.705840 H\n0.364904 0.896065 0.706367 H\n0.925997 0.802281 0.730771 H\n0.604919 0.890059 0.758797 H\n0.962388 0.330607 0.784151 H\n0.733133 0.461634 0.849495 H\n0.078374 0.088280 0.865957 H\n0.001500 0.685588 0.914260 H\n0.794931 0.923244 0.971520 H\n0.876769 0.360154 0.013534 Mg\n0.668296 0.822775 0.144258 Mg\n0.717572 0.672223 0.645806 Mg\n0.182899 0.851467 0.871024 Mg\n",
"nsites": 36,
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"elements": [
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],
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"density": 0.7084527079502844,
"density_atomic": 0.07387760141289569,
"volume": 487.29248529333046,
"volume_molar": 8.151510938129627,
"formula_full": "Mg4 B8 H24",
"formula_reduced": "Mg(BH3)2",
"formula_anonymous": "AB2C6",
"formation_energy": -0.186361191919081,
"spacegroup": 1
},
{
"id": "oqmd-694255",
"created_at": "2022-09-04T15:18:07.103852Z",
"updated_at": "2022-09-04T15:18:07.103873Z",
"structure_string": "Li8 U4 O11\n1.0\n-6.986173 -10.277391 -0.226666\n-2.818713 4.766008 0.312280\n2.301963 -0.092711 -4.713024\nLi O U\n8 11 4\ndirect\n0.805007 0.572836 0.033466 Li\n0.735024 0.671589 0.437220 Li\n0.235151 0.662045 0.450471 Li\n0.787477 0.247986 0.517697 Li\n0.053222 0.079146 0.526762 Li\n0.285072 0.236672 0.538007 Li\n0.589912 0.192730 0.588387 Li\n0.260375 0.534606 0.966810 Li\n0.753006 0.867493 0.182015 O\n0.243584 0.851493 0.193789 O\n0.621041 0.240072 0.262390 O\n0.109982 0.234118 0.265329 O\n0.975079 0.653992 0.285002 O\n0.475472 0.331944 0.645491 O\n0.977812 0.310788 0.706652 O\n0.867125 0.735919 0.768088 O\n0.367251 0.736429 0.785949 O\n0.722173 0.135258 0.792654 O\n0.219080 0.134121 0.810721 O\n0.913552 0.188638 0.067703 U\n0.413357 0.191814 0.110885 U\n0.569277 0.810725 0.908524 U\n0.068244 0.802108 0.912432 U\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Li",
"O",
"U"
],
"chemical_system": "Li-O-U",
"density": 6.817594701329385,
"density_atomic": 0.07977951111221997,
"volume": 288.29457186880467,
"volume_molar": 7.54848040059947,
"formula_full": "Li8 U4 O11",
"formula_reduced": "Li8U4O11",
"formula_anonymous": "A4B8C11",
"formation_energy": -2.66441448325055,
"spacegroup": 1
},
{
"id": "oqmd-646389",
"created_at": "2022-09-04T15:18:06.974535Z",
"updated_at": "2022-09-04T15:18:06.974558Z",
"structure_string": "K1 Ca2 P4 H11 O18\n1.0\n5.580843 -0.005243 -0.004973\n2.633298 1.214248 -5.461986\n1.192302 11.898548 0.061168\nCa H K O P\n2 11 1 18 4\ndirect\n0.998394 0.703660 0.103927 Ca\n0.996005 0.292370 0.903348 Ca\n0.630553 0.415452 0.194511 H\n0.369817 0.925003 0.212732 H\n0.029190 0.937031 0.304868 H\n0.273364 0.683434 0.311017 H\n0.977382 0.014360 0.488122 H\n0.486536 0.505910 0.507856 H\n0.989461 0.498614 0.508331 H\n0.736637 0.319072 0.698870 H\n0.961086 0.056427 0.699796 H\n0.628894 0.074351 0.797193 H\n0.361868 0.582924 0.810246 H\n0.489888 0.015131 0.537411 K\n0.242511 0.316016 0.036483 O\n0.756237 0.139400 0.039444 O\n0.457867 0.405203 0.175739 O\n0.534287 0.959206 0.192401 O\n0.862396 0.430311 0.236461 O\n0.150667 0.825937 0.255449 O\n0.564090 0.548452 0.405824 O\n0.878040 0.103591 0.407261 O\n0.064805 0.401066 0.424729 O\n0.922268 0.584252 0.589246 O\n0.091375 0.899070 0.597868 O\n0.420409 0.457785 0.600417 O\n0.849277 0.167645 0.752151 O\n0.131903 0.565060 0.771934 O\n0.464899 0.037435 0.813187 O\n0.536141 0.596377 0.826044 O\n0.235324 0.856578 0.963723 O\n0.748578 0.678188 0.970715 O\n0.496622 0.206972 0.104144 P\n0.841757 0.382597 0.366781 P\n0.139928 0.625997 0.641046 P\n0.497244 0.789319 0.901194 P\n",
"nsites": 36,
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"elements": [
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"H",
"K",
"O",
"P"
],
"chemical_system": "Ca-H-K-O-P",
"density": 2.4804179632947676,
"density_atomic": 0.09917404394664459,
"volume": 362.99820565316384,
"volume_molar": 6.072295250196612,
"formula_full": "K1 Ca2 P4 H11 O18",
"formula_reduced": "KCa2P4H11O18",
"formula_anonymous": "AB2C4D11E18",
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"spacegroup": 1
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{
"id": "oqmd-21966",
"created_at": "2022-09-04T15:18:06.970824Z",
"updated_at": "2022-09-04T15:18:06.970851Z",
"structure_string": "Si12 O24\n1.0\n8.786477 0.424621 0.152909\n3.603341 7.941275 0.187185\n-0.990196 1.911656 8.051581\nO Si\n24 12\ndirect\n0.211018 0.332929 0.074762 O\n0.700279 0.814766 0.084212 O\n0.040828 0.708972 0.138291 O\n0.553558 0.209295 0.149210 O\n0.213801 0.862189 0.254782 O\n0.769239 0.309044 0.270625 O\n0.418296 0.009054 0.274874 O\n0.884586 0.966822 0.286076 O\n0.921412 0.506085 0.289482 O\n0.113183 0.153136 0.368485 O\n0.135931 0.650731 0.463774 O\n0.665293 0.121043 0.475711 O\n0.375256 0.844611 0.549839 O\n0.907368 0.318996 0.564816 O\n0.930136 0.817078 0.658928 O\n0.153472 0.000000 0.736766 O\n0.114113 0.464832 0.741287 O\n0.624027 0.960271 0.750224 O\n0.275625 0.654593 0.758681 O\n0.825876 0.108722 0.770105 O\n0.480977 0.772513 0.877162 O\n0.998632 0.255179 0.892044 O\n0.405028 0.087579 0.944806 O\n0.896166 0.570586 0.952331 O\n0.401618 0.157086 0.114053 Si\n0.894104 0.644531 0.118366 Si\n0.069514 0.798044 0.285657 Si\n0.718504 0.150024 0.294843 Si\n0.279427 0.968288 0.362282 Si\n0.929155 0.320550 0.373060 Si\n0.112786 0.647674 0.655135 Si\n0.762206 0.000548 0.664142 Si\n0.321628 0.816811 0.731082 Si\n0.972554 0.170071 0.741144 Si\n0.057573 0.403049 0.911268 Si\n0.555346 0.905662 0.912422 Si\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "Si12 O24",
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"spacegroup": 1
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{
"id": "oqmd-60143",
"created_at": "2022-09-04T15:18:10.208214Z",
"updated_at": "2022-09-04T15:18:10.208236Z",
"structure_string": "Cu12 As8 S18\n1.0\n9.120273 0.003179 0.008924\n-3.020039 9.406561 -0.004064\n-3.041409 -0.980462 8.536941\nAs Cu S\n8 12 18\ndirect\n0.130046 0.012007 0.044669 As\n0.903640 0.010446 0.276303 As\n0.154653 0.796202 0.352376 As\n0.316848 0.179374 0.408097 As\n0.482799 0.589305 0.499984 As\n0.235316 0.576387 0.716919 As\n0.538134 0.421134 0.820940 As\n0.654125 0.790778 0.852586 As\n0.279534 0.397634 0.057733 Cu\n0.411042 0.794129 0.106002 Cu\n0.557311 0.182930 0.170730 Cu\n0.720811 0.602228 0.203431 Cu\n0.032757 0.388588 0.332837 Cu\n0.605793 0.986517 0.511808 Cu\n0.761265 0.407922 0.582138 Cu\n0.912337 0.797657 0.609708 Cu\n0.074434 0.195248 0.658961 Cu\n0.366811 0.986640 0.756121 Cu\n0.834157 0.190958 0.939182 Cu\n0.963940 0.602779 0.964625 Cu\n0.356872 0.993475 0.004571 S\n0.531480 0.391558 0.065787 S\n0.671130 0.807472 0.119391 S\n0.817120 0.194723 0.182164 S\n0.974381 0.587248 0.221715 S\n0.279493 0.400155 0.312237 S\n0.414465 0.782829 0.359575 S\n0.573494 0.198420 0.425874 S\n0.711524 0.596973 0.454569 S\n0.862440 0.999181 0.510282 S\n0.008037 0.396907 0.575025 S\n0.161053 0.784620 0.615392 S\n0.329073 0.195710 0.669729 S\n0.627443 0.999006 0.771966 S\n0.776509 0.388690 0.834540 S\n0.922764 0.805346 0.865132 S\n0.075163 0.194538 0.911919 S\n0.209805 0.592287 0.956985 S\n",
"nsites": 38,
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"elements": [
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],
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"density": 4.3945362334615385,
"density_atomic": 0.05186190998577815,
"volume": 732.7150120468098,
"volume_molar": 11.611876156607853,
"formula_full": "Cu12 As8 S18",
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"spacegroup": 1
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{
"id": "oqmd-644645",
"created_at": "2022-09-04T15:18:10.260700Z",
"updated_at": "2022-09-04T15:18:10.260721Z",
"structure_string": "Na2 Fe4 Mo6 O24\n1.0\n6.794821 -0.009207 -0.004491\n0.258651 6.859715 0.023242\n2.838668 2.689885 10.960288\nFe Mo Na O\n4 6 2 24\ndirect\n0.328526 0.693162 0.188844 Fe\n0.304999 0.295996 0.409537 Fe\n0.693817 0.702563 0.593293 Fe\n0.675340 0.311780 0.806531 Fe\n0.345742 0.246308 0.106495 Mo\n0.806785 0.800871 0.252395 Mo\n0.249048 0.753531 0.498955 Mo\n0.752007 0.246316 0.499258 Mo\n0.195084 0.199588 0.747265 Mo\n0.651122 0.749397 0.897993 Mo\n0.813856 0.399741 0.140640 Na\n0.186635 0.599962 0.857110 Na\n0.409735 0.704314 0.014251 O\n0.149006 0.342878 0.039079 O\n0.304817 0.982953 0.172468 O\n0.615781 0.708381 0.193715 O\n0.037956 0.672017 0.200193 O\n0.827005 0.061537 0.203557 O\n0.358822 0.380016 0.225472 O\n0.272848 0.605856 0.382244 O\n0.605457 0.334712 0.387343 O\n0.739552 0.737071 0.414326 O\n0.012408 0.254038 0.418021 O\n0.333814 0.004378 0.419605 O\n0.669252 0.999732 0.578829 O\n0.993503 0.746161 0.578831 O\n0.261865 0.268865 0.581200 O\n0.727392 0.396420 0.609447 O\n0.388862 0.663921 0.610769 O\n0.634707 0.629578 0.777108 O\n0.173084 0.938934 0.796905 O\n0.970080 0.327656 0.801104 O\n0.380121 0.291167 0.807336 O\n0.695007 0.006888 0.832229 O\n0.854448 0.653246 0.960343 O\n0.581520 0.290074 0.997310 O\n",
"nsites": 36,
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"elements": [
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"density": 3.997215132323465,
"density_atomic": 0.07051220485949816,
"volume": 510.54991219935897,
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"formula_full": "Na2 Fe4 Mo6 O24",
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"spacegroup": 1
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{
"id": "oqmd-695038",
"created_at": "2022-09-04T15:18:10.693457Z",
"updated_at": "2022-09-04T15:18:10.693481Z",
"structure_string": "Na8 Mn4 O11\n1.0\n-5.316538 -9.134010 0.143416\n-2.726642 4.606839 0.010575\n1.906690 0.018825 -5.309436\nMn Na O\n4 8 11\ndirect\n0.081546 0.828376 0.000187 Mn\n0.404641 0.125115 0.000291 Mn\n0.592240 0.855680 0.975423 Mn\n0.919405 0.173507 0.987529 Mn\n0.254650 0.497551 0.005240 Na\n0.681846 0.677245 0.475047 Na\n0.832699 0.347835 0.492322 Na\n0.997780 0.000000 0.493369 Na\n0.170184 0.647258 0.497833 Na\n0.310906 0.302059 0.530874 Na\n0.507567 0.054672 0.532746 Na\n0.749682 0.503922 0.995536 Na\n0.789819 0.958198 0.187426 O\n0.972385 0.569563 0.194126 O\n0.100933 0.193918 0.201998 O\n0.592832 0.191574 0.214843 O\n0.283854 0.938624 0.217047 O\n0.728211 0.076830 0.763827 O\n0.400675 0.768989 0.768578 O\n0.901704 0.805191 0.789391 O\n0.034277 0.435826 0.799210 O\n0.208084 0.042205 0.804144 O\n0.518509 0.429046 0.845506 O\n",
"nsites": 23,
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"elements": [
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"density": 3.6904468188482245,
"density_atomic": 0.08818232792948336,
"volume": 260.82323454187303,
"volume_molar": 6.829192312563712,
"formula_full": "Na8 Mn4 O11",
"formula_reduced": "Na8Mn4O11",
"formula_anonymous": "A4B8C11",
"formation_energy": -1.86181400175335,
"spacegroup": 1
},
{
"id": "oqmd-695378",
"created_at": "2022-09-04T15:18:11.096530Z",
"updated_at": "2022-09-04T15:18:11.096558Z",
"structure_string": "Na8 Ti4 O11\n1.0\n-5.363138 -9.271002 0.087398\n-2.688855 4.639757 -0.002128\n1.862582 0.023088 -5.386096\nNa O Ti\n8 11 4\ndirect\n0.254203 0.499105 0.009748 Na\n0.668364 0.663016 0.473629 Na\n0.830831 0.341348 0.499708 Na\n0.167603 0.649832 0.501398 Na\n0.001013 0.002035 0.502266 Na\n0.500514 0.025525 0.505323 Na\n0.321947 0.329095 0.510041 Na\n0.749104 0.502432 0.999325 Na\n0.973818 0.572768 0.204077 O\n0.792211 0.952369 0.204118 O\n0.286813 0.951096 0.206517 O\n0.099934 0.196430 0.207380 O\n0.600013 0.184624 0.209038 O\n0.717689 0.054904 0.782453 O\n0.402001 0.792219 0.785190 O\n0.901649 0.802561 0.789970 O\n0.216268 0.058216 0.793630 O\n0.031917 0.435509 0.798282 O\n0.521797 0.431596 0.814862 O\n0.080786 0.820420 0.005554 Ti\n0.406589 0.142033 0.983565 Ti\n0.591191 0.856364 0.984261 Ti\n0.918253 0.158732 0.999424 Ti\n",
"nsites": 23,
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"elements": [
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"volume": 267.5681840047167,
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"formula_full": "Na8 Ti4 O11",
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"spacegroup": 1
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{
"id": "oqmd-695430",
"created_at": "2022-09-04T15:18:11.111288Z",
"updated_at": "2022-09-04T15:18:11.111316Z",
"structure_string": "Mn4 O11\n1.0\n-5.003629 -8.635784 0.034816\n-2.507615 4.320222 0.225388\n1.915337 -0.107581 -4.145606\nMn O\n4 11\ndirect\n0.607958 0.886563 0.003323 Mn\n0.388141 0.066483 0.949692 Mn\n0.071803 0.827719 0.964392 Mn\n0.930112 0.187075 0.991499 Mn\n0.533168 0.482373 0.001759 O\n0.294051 0.971282 0.220215 O\n0.119732 0.248544 0.234021 O\n0.987985 0.628252 0.234462 O\n0.819240 0.007363 0.250507 O\n0.591774 0.165660 0.273586 O\n0.394354 0.749853 0.705621 O\n0.882870 0.765436 0.718941 O\n0.197567 0.010424 0.719233 O\n0.014209 0.388349 0.722858 O\n0.704705 0.034224 0.752001 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Mn-O",
"density": 3.7495635764935087,
"density_atomic": 0.08558680423170957,
"volume": 175.26066237255952,
"volume_molar": 7.036295856655927,
"formula_full": "Mn4 O11",
"formula_reduced": "Mn4O11",
"formula_anonymous": "A4B11",
"formation_energy": -0.978270381567586,
"spacegroup": 1
},
{
"id": "oqmd-60788",
"created_at": "2022-09-04T15:18:11.257553Z",
"updated_at": "2022-09-04T15:18:11.257579Z",
"structure_string": "K7 P6 H2 N1 O22\n1.0\n9.567695 0.014128 0.006474\n2.359587 9.333651 0.021115\n-1.817061 -1.504610 6.007870\nH K N O P\n2 7 1 22 6\ndirect\n0.481551 0.545138 0.222284 H\n0.507607 0.523257 0.464713 H\n0.165419 0.556126 0.247786 K\n0.552890 0.161635 0.284573 K\n0.717570 0.722894 0.328290 K\n0.998772 0.995218 0.501048 K\n0.270167 0.263987 0.655992 K\n0.453224 0.836855 0.719166 K\n0.848943 0.452173 0.757910 K\n0.508529 0.476252 0.828555 N\n0.206228 0.008789 0.008499 O\n0.240901 0.756815 0.065927 O\n0.925376 0.772258 0.146763 O\n0.462648 0.888881 0.171583 O\n0.017135 0.186882 0.196599 O\n0.885946 0.452401 0.205046 O\n0.258758 0.265190 0.228177 O\n0.795190 0.276500 0.359860 O\n0.493706 0.598584 0.381259 O\n0.263174 0.970912 0.405116 O\n0.735549 0.032105 0.600404 O\n0.491150 0.404372 0.625071 O\n0.211103 0.722194 0.647650 O\n0.746477 0.740909 0.757484 O\n0.115044 0.550889 0.803269 O\n0.990471 0.819173 0.813631 O\n0.539994 0.115581 0.840420 O\n0.071299 0.223169 0.847741 O\n0.584638 0.576881 0.899686 O\n0.763942 0.244974 0.941036 O\n0.447748 0.444299 0.954869 O\n0.797447 0.993371 0.998163 O\n0.141682 0.183823 0.066455 P\n0.305066 0.909571 0.185117 P\n0.859896 0.302805 0.192303 P\n0.144264 0.699285 0.815387 P\n0.697056 0.092818 0.822614 P\n0.860811 0.818049 0.931655 P\n",
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"elements": [
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],
"chemical_system": "H-K-N-O-P",
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"density_atomic": 0.07080280311132725,
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"volume_molar": 8.505511781124042,
"formula_full": "K7 P6 H2 N1 O22",
"formula_reduced": "K7P6H2NO22",
"formula_anonymous": "AB2C6D7E22",
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"spacegroup": 1
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{
"id": "oqmd-695453",
"created_at": "2022-09-04T15:18:12.143733Z",
"updated_at": "2022-09-04T15:18:12.143755Z",
"structure_string": "Ti4 O11\n1.0\n-5.615426 -9.430918 -0.141643\n-2.236299 4.404443 -0.096572\n1.602765 0.110639 -3.393962\nO Ti\n11 4\ndirect\n0.530544 0.341237 0.012802 O\n0.916300 0.616747 0.103461 O\n0.640211 0.321801 0.207961 O\n0.121335 0.348521 0.260229 O\n0.319061 0.973036 0.286718 O\n0.834379 0.025544 0.287372 O\n0.671138 0.950723 0.660619 O\n0.199947 0.077605 0.709282 O\n0.902581 0.738218 0.784120 O\n0.072231 0.541152 0.786588 O\n0.414283 0.685005 0.836656 O\n0.614942 0.866687 0.114185 Ti\n0.135040 0.983761 0.149335 Ti\n0.274458 0.785889 0.704227 Ti\n0.902284 0.162617 0.851941 Ti\n",
"nsites": 15,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Ti",
"density": 3.862980255828483,
"density_atomic": 0.0949626717054061,
"volume": 157.95680271647277,
"volume_molar": 6.3415873330543295,
"formula_full": "Ti4 O11",
"formula_reduced": "Ti4O11",
"formula_anonymous": "A4B11",
"formation_energy": -2.34851816065409,
"spacegroup": 1
}
]
}