HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12137",
"results": [
{
"id": "mp-683974",
"created_at": "2022-09-04T14:46:15.235167Z",
"structure_string": "Pr24 Se36 O108\n1.0\n7.154285 0.000000 0.000000\n0.000000 17.092152 0.000000\n0.000000 4.586310 21.521246\nPr Se O\n24 36 108\ndirect\n0.332854 0.601042 0.947543 Pr\n0.328117 0.177104 0.738107 Pr\n0.351781 0.863524 0.087529 Pr\n0.320584 0.264571 0.286745 Pr\n0.858240 0.539779 0.862870 Pr\n0.641760 0.039779 0.362870 Pr\n0.851781 0.636476 0.412471 Pr\n0.648219 0.136476 0.912471 Pr\n0.667146 0.398958 0.052457 Pr\n0.828117 0.322896 0.761893 Pr\n0.148823 0.032764 0.910914 Pr\n0.648823 0.467236 0.589086 Pr\n0.179416 0.764571 0.786745 Pr\n0.358240 0.960221 0.637130 Pr\n0.851177 0.967236 0.089086 Pr\n0.148219 0.363524 0.587529 Pr\n0.167146 0.101042 0.447543 Pr\n0.141760 0.460221 0.137130 Pr\n0.171883 0.677104 0.238107 Pr\n0.671883 0.822896 0.261893 Pr\n0.832854 0.898958 0.552457 Pr\n0.679416 0.735429 0.713255 Pr\n0.820584 0.235429 0.213255 Pr\n0.351177 0.532764 0.410914 Pr\n0.616877 0.695702 0.549241 Se\n0.091453 0.461524 0.290777 Se\n0.908547 0.538476 0.709223 Se\n0.854558 0.931246 0.699467 Se\n0.591453 0.038476 0.209223 Se\n0.193970 0.739583 0.637764 Se\n0.321935 0.897029 0.484318 Se\n0.145442 0.068754 0.300533 Se\n0.579095 0.365157 0.886768 Se\n0.832461 0.766556 0.103992 Se\n0.667539 0.266556 0.603992 Se\n0.824705 0.108744 0.769292 Se\n0.354558 0.568754 0.800533 Se\n0.818869 0.433927 0.446321 Se\n0.806030 0.260417 0.362236 Se\n0.821935 0.602971 0.015682 Se\n0.116877 0.804298 0.950759 Se\n0.167539 0.233444 0.896008 Se\n0.306030 0.239583 0.137764 Se\n0.324705 0.391256 0.730708 Se\n0.681131 0.933927 0.946321 Se\n0.181131 0.566073 0.553679 Se\n0.883123 0.195702 0.049241 Se\n0.645442 0.431246 0.199467 Se\n0.332461 0.733444 0.396008 Se\n0.920905 0.865157 0.386768 Se\n0.678065 0.102971 0.515682 Se\n0.408547 0.961524 0.790777 Se\n0.175295 0.891256 0.230708 Se\n0.079095 0.134843 0.613232 Se\n0.693970 0.760417 0.862236 Se\n0.420905 0.634843 0.113232 Se\n0.383123 0.304298 0.450759 Se\n0.318869 0.066073 0.053679 Se\n0.178065 0.397029 0.984318 Se\n0.675295 0.608744 0.269292 Se\n0.523233 0.012645 0.725691 O\n0.515200 0.565898 0.860457 O\n0.164692 0.302571 0.173542 O\n0.589578 0.603887 0.598586 O\n0.826085 0.389158 0.161594 O\n0.858511 0.664703 0.291996 O\n0.639958 0.885203 0.021528 O\n0.988512 0.598088 0.959759 O\n0.330321 0.492711 0.532791 O\n0.510874 0.684842 0.259964 O\n0.170005 0.222774 0.627601 O\n0.201602 0.745897 0.899913 O\n0.669679 0.507289 0.467209 O\n0.511488 0.098088 0.459759 O\n0.774569 0.459899 0.693330 O\n0.490821 0.337813 0.582852 O\n0.811898 0.681449 0.508489 O\n0.420292 0.803596 0.337787 O\n0.188102 0.318551 0.491511 O\n0.977381 0.280490 0.304217 O\n0.522619 0.780490 0.804217 O\n0.754653 0.591302 0.746723 O\n0.015200 0.934102 0.639543 O\n0.103849 0.156799 0.247486 O\n0.023233 0.487355 0.774309 O\n0.798398 0.254103 0.100087 O\n0.634856 0.552312 0.342966 O\n0.298398 0.245897 0.399913 O\n0.829995 0.777226 0.372399 O\n0.114457 0.464345 0.918197 O\n0.079708 0.303596 0.837787 O\n0.989126 0.184842 0.759964 O\n0.725431 0.959899 0.193330 O\n0.579708 0.196404 0.662213 O\n0.347916 0.456793 0.009735 O\n0.225431 0.540101 0.306670 O\n0.010874 0.815158 0.240036 O\n0.311444 0.174120 0.857677 O\n0.506405 0.003934 0.077598 O\n0.006405 0.496066 0.422402 O\n0.022619 0.719510 0.695783 O\n0.847916 0.043207 0.490265 O\n0.641489 0.164703 0.791996 O\n0.358511 0.835297 0.208004 O\n0.673915 0.889158 0.661594 O\n0.745347 0.091302 0.246723 O\n0.688102 0.181449 0.008489 O\n0.139958 0.614797 0.478472 O\n0.326085 0.110842 0.338406 O\n0.011488 0.401912 0.040241 O\n0.311898 0.818551 0.991511 O\n0.885543 0.535655 0.081803 O\n0.984800 0.065898 0.360457 O\n0.865144 0.052312 0.842966 O\n0.285210 0.609591 0.055348 O\n0.094765 0.802869 0.577174 O\n0.652084 0.543207 0.990265 O\n0.688556 0.825880 0.142323 O\n0.603849 0.343201 0.252514 O\n0.701602 0.754103 0.600087 O\n0.180606 0.073297 0.676488 O\n0.785210 0.890409 0.444652 O\n0.990821 0.162187 0.917148 O\n0.489126 0.315158 0.740036 O\n0.484800 0.434102 0.139543 O\n0.476767 0.987355 0.274309 O\n0.329995 0.722774 0.127601 O\n0.664692 0.197429 0.326458 O\n0.385543 0.964345 0.418197 O\n0.835308 0.697429 0.826458 O\n0.594765 0.697131 0.922826 O\n0.173915 0.610842 0.838406 O\n0.410422 0.396113 0.401414 O\n0.830321 0.007289 0.967209 O\n0.493595 0.996066 0.922402 O\n0.905235 0.197131 0.422826 O\n0.920292 0.696404 0.162213 O\n0.614457 0.035655 0.581803 O\n0.819394 0.926703 0.323512 O\n0.896151 0.843201 0.752514 O\n0.009179 0.837813 0.082852 O\n0.976767 0.512645 0.225691 O\n0.396151 0.656799 0.747486 O\n0.245347 0.408698 0.253277 O\n0.214790 0.109591 0.555348 O\n0.365144 0.447688 0.657034 O\n0.811444 0.325880 0.642323 O\n0.670005 0.277226 0.872399 O\n0.405235 0.302869 0.077174 O\n0.993595 0.503934 0.577598 O\n0.188556 0.674120 0.357677 O\n0.274569 0.040101 0.806670 O\n0.254653 0.908698 0.753277 O\n0.714790 0.390409 0.944652 O\n0.860042 0.385203 0.521528 O\n0.477381 0.219510 0.195783 O\n0.319394 0.573297 0.176488 O\n0.141489 0.335297 0.708004 O\n0.089578 0.896113 0.901414 O\n0.152084 0.956793 0.509735 O\n0.335308 0.802571 0.673542 O\n0.910422 0.103887 0.098586 O\n0.360042 0.114797 0.978472 O\n0.509179 0.662187 0.417148 O\n0.680606 0.426703 0.823512 O\n0.488512 0.901912 0.540241 O\n0.134856 0.947688 0.157034 O\n0.169679 0.992711 0.032791 O\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Pr",
"Se",
"O"
],
"chemical_system": "O-Pr-Se",
"density": 5.017764795664345,
"density_atomic": 0.06383794331965564,
"volume": 2631.6637294966386,
"volume_molar": 9.433481792866262,
"formula_full": "Pr24 Se36 O108",
"formula_reduced": "Pr2(SeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -1159.64646464,
"energy_per_atom": -6.902657527619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1085.45046464,
"band_gap": 3.4481,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.909000Z",
"spacegroup": 14
},
{
"id": "mp-645044",
"created_at": "2022-09-04T14:46:28.104415Z",
"structure_string": "Mn8 Hg16 C48 S48 N48\n1.0\n11.505990 0.000000 -2.159024\n0.000000 14.386880 0.000000\n0.017556 0.000000 20.916995\nMn Hg C S N\n8 16 48 48 48\ndirect\n0.952705 0.222926 0.488532 Mn\n0.047295 0.777074 0.511468 Mn\n0.952705 0.277074 0.988532 Mn\n0.047295 0.722926 0.011468 Mn\n0.663527 0.761614 0.317410 Mn\n0.663527 0.738386 0.817410 Mn\n0.336473 0.238386 0.682590 Mn\n0.336473 0.261614 0.182590 Mn\n0.341473 0.044745 0.937968 Hg\n0.156158 0.636620 0.271900 Hg\n0.826373 0.408706 0.228027 Hg\n0.568544 0.616365 0.058142 Hg\n0.843842 0.363380 0.728100 Hg\n0.173627 0.908706 0.271973 Hg\n0.843842 0.136620 0.228100 Hg\n0.156158 0.863380 0.771900 Hg\n0.341473 0.455255 0.437968 Hg\n0.431456 0.116365 0.441858 Hg\n0.826373 0.091294 0.728027 Hg\n0.568544 0.883635 0.558142 Hg\n0.431456 0.383635 0.941858 Hg\n0.658527 0.544745 0.562032 Hg\n0.173627 0.591294 0.771973 Hg\n0.658527 0.955255 0.062032 Hg\n0.440145 0.689119 0.508085 C\n0.896023 0.766301 0.265959 C\n0.952276 0.113599 0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 C\n0.259008 0.384089 0.572136 C\n0.740992 0.615911 0.427864 C\n0.196440 0.606320 0.128650 C\n0.196604 0.856988 0.125486 C\n0.591316 0.238131 0.658455 C\n0.185075 0.242217 0.431861 C\n0.047724 0.613599 0.399016 C\n0.597652 0.587809 0.708487 C\n0.196604 0.643012 0.625486 C\n0.196440 0.893680 0.628650 C\n0.402348 0.087809 0.791513 C\n0.591316 0.261869 0.158455 C\n0.275965 0.765876 0.357902 S\n0.715837 0.761982 0.111469 S\n0.275965 0.734124 0.857902 S\n0.934727 0.991035 0.660987 S\n0.617817 0.284759 0.969427 S\n0.065273 0.491035 0.839013 S\n0.289044 0.591626 0.683456 S\n0.710956 0.408374 0.316544 S\n0.996583 0.731189 0.720247 S\n0.560456 0.503154 0.655184 S\n0.050566 0.532683 0.343646 S\n0.695277 0.524462 0.992054 S\n0.574210 0.514534 0.165572 S\n0.288302 0.588003 0.196533 S\n0.996583 0.768811 0.220247 S\n0.065273 0.008965 0.339013 S\n0.560456 0.996846 0.155184 S\n0.304723 0.024462 0.507946 S\n0.207681 0.037089 0.016913 S\n0.949434 0.467317 0.656354 S\n0.574210 0.985466 0.665572 S\n0.792319 0.537089 0.483087 S\n0.003417 0.231189 0.779753 S\n0.724035 0.234124 0.642098 S\n0.715837 0.738018 0.611469 S\n0.425790 0.485466 0.834428 S\n0.439544 0.003154 0.844816 S\n0.617817 0.215241 0.469427 S\n0.304723 0.475538 0.007946 S\n0.695277 0.975538 0.492054 S\n0.288302 0.911997 0.696533 S\n0.949434 0.032683 0.156354 S\n0.382183 0.715241 0.030573 S\n0.934727 0.508965 0.160987 S\n0.284163 0.261982 0.388531 S\n0.439544 0.496846 0.344816 S\n0.710956 0.091626 0.816544 S\n0.425790 0.014534 0.334428 S\n0.207681 0.462911 0.516913 S\n0.284163 0.238018 0.888531 S\n0.003417 0.268811 0.279753 S\n0.050566 0.967317 0.843646 S\n0.711698 0.411997 0.803467 S\n0.724035 0.265876 0.142098 S\n0.382183 0.784759 0.530573 S\n0.711698 0.088003 0.303467 S\n0.289044 0.908374 0.183456 S\n0.792319 0.962911 0.983087 S\n0.481421 0.879910 0.991558 N\n0.951659 0.373757 0.065231 N\n0.619813 0.854361 0.248706 N\n0.181442 0.234250 0.705410 N\n0.112378 0.227602 0.462749 N\n0.380187 0.145639 0.751294 N\n0.495319 0.240841 0.668075 N\n0.047772 0.829858 0.939646 N\n0.047772 0.670142 0.439646 N\n0.692101 0.857099 0.384074 N\n0.048341 0.873757 0.434769 N\n0.133255 0.820746 0.082487 N\n0.112378 0.272398 0.962749 N\n0.289894 0.170502 0.113753 N\n0.887622 0.727602 0.037251 N\n0.372245 0.338766 0.744298 N\n0.818558 0.734250 0.794590 N\n0.481421 0.620090 0.491558 N\n0.866745 0.179254 0.917513 N\n0.868155 0.380757 0.920878 N\n0.627755 0.661234 0.255702 N\n0.048341 0.626243 0.934769 N\n0.818558 0.765750 0.294590 N\n0.289894 0.329498 0.613753 N\n0.380187 0.354361 0.251294 N\n0.518579 0.120090 0.008442 N\n0.868155 0.119243 0.420878 N\n0.504681 0.740841 0.831925 N\n0.710106 0.829498 0.886247 N\n0.951659 0.126243 0.565231 N\n0.619813 0.645639 0.748706 N\n0.131845 0.619243 0.079122 N\n0.307899 0.142901 0.615926 N\n0.133255 0.679254 0.582487 N\n0.307899 0.357099 0.115926 N\n0.504681 0.759159 0.331925 N\n0.131845 0.880757 0.579122 N\n0.518579 0.379910 0.508442 N\n0.866745 0.320746 0.417513 N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Mn",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
"density_atomic": 0.04851220144125684,
"volume": 3463.0463060603483,
"volume_molar": 12.413662091365154,
"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
"formula_anonymous": "AB2C6D6E6",
"energy": -1127.08149261,
"energy_per_atom": -6.708818408392856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1085.60949261,
"band_gap": 0.0012,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.99411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-686434",
"created_at": "2022-09-04T14:41:22.122498Z",
"structure_string": "Ca20 Mg20 P20 O84 F16\n1.0\n4.424246 3.284938 0.000000\n-4.424246 3.284938 0.000000\n0.000000 0.735898 65.318276\nCa Mg P O F\n20 20 20 84 16\ndirect\n0.137764 0.059775 0.899727 Ca\n0.740787 0.659203 0.799998 Ca\n0.338600 0.261258 0.699949 Ca\n0.938613 0.861418 0.599998 Ca\n0.538580 0.461420 0.500000 Ca\n0.262225 0.540224 0.850280 Ca\n0.138582 0.061387 0.400002 Ca\n0.859740 0.137580 0.749672 Ca\n0.738742 0.661400 0.300051 Ca\n0.461385 0.738581 0.649992 Ca\n0.340797 0.259213 0.200002 Ca\n0.061443 0.338600 0.549996 Ca\n0.940225 0.862236 0.100273 Ca\n0.661400 0.938557 0.450004 Ca\n0.539260 0.460740 0.000000 Ca\n0.261419 0.538615 0.350008 Ca\n0.862420 0.140260 0.250328 Ca\n0.459776 0.737775 0.149720 Ca\n0.059282 0.341065 0.050044 Ca\n0.658935 0.940718 0.949956 Ca\n0.699963 0.300025 0.874999 Mg\n0.497596 0.097886 0.825489 Mg\n0.301971 0.902363 0.774472 Mg\n0.099582 0.699183 0.724849 Mg\n0.899872 0.499943 0.674959 Mg\n0.700007 0.299954 0.624993 Mg\n0.499965 0.099979 0.574997 Mg\n0.299988 0.899975 0.524998 Mg\n0.100025 0.700012 0.475002 Mg\n0.900021 0.500035 0.425003 Mg\n0.700046 0.299993 0.375007 Mg\n0.500057 0.100128 0.325041 Mg\n0.300817 0.900418 0.275151 Mg\n0.097637 0.698029 0.225528 Mg\n0.902114 0.502404 0.174511 Mg\n0.699975 0.300037 0.125001 Mg\n0.498040 0.097650 0.075509 Mg\n0.302733 0.902745 0.024618 Mg\n0.097255 0.697267 0.975382 Mg\n0.902350 0.501960 0.924491 Mg\n0.920431 0.878146 0.850307 P\n0.521459 0.479395 0.749628 P\n0.121119 0.078874 0.649988 P\n0.721109 0.678869 0.549969 P\n0.479541 0.721798 0.899687 P\n0.321131 0.278891 0.450031 P\n0.079307 0.320688 0.799994 P\n0.921126 0.878881 0.350012 P\n0.678457 0.920829 0.699908 P\n0.520605 0.478541 0.250372 P\n0.278886 0.521127 0.599980 P\n0.121854 0.079569 0.149693 P\n0.878898 0.121102 0.500000 P\n0.721056 0.679510 0.050055 P\n0.478873 0.721114 0.400020 P\n0.320490 0.278944 0.949945 P\n0.079171 0.321543 0.300092 P\n0.679312 0.920693 0.200006 P\n0.278202 0.520459 0.100313 P\n0.879003 0.120997 0.000000 P\n0.268795 0.723213 0.915766 O\n0.976760 0.136063 0.861753 O\n0.864827 0.319874 0.815802 O\n0.925337 0.666471 0.866115 O\n0.661930 0.822938 0.839135 O\n0.576815 0.737950 0.760813 O\n0.465802 0.922120 0.715777 O\n0.486814 0.913132 0.799987 O\n0.523049 0.268687 0.765711 O\n0.263502 0.422935 0.738208 O\n0.738117 0.777139 0.910857 O\n0.175521 0.335698 0.661571 O\n0.474597 0.933591 0.883891 O\n0.066296 0.522454 0.615846 O\n0.122446 0.866340 0.665840 O\n0.423201 0.464053 0.888254 O\n0.864305 0.024449 0.638407 O\n0.334695 0.378372 0.811702 O\n0.775517 0.935781 0.561592 O\n0.080065 0.535251 0.784196 O\n0.131228 0.876782 0.834244 O\n0.666301 0.122470 0.515843 O\n0.722465 0.466220 0.565851 O\n0.021606 0.065330 0.788279 O\n0.464394 0.624488 0.538420 O\n0.935333 0.975191 0.711540 O\n0.375512 0.535606 0.461580 O\n0.677306 0.133471 0.684110 O\n0.732987 0.474294 0.733821 O\n0.266456 0.722499 0.415837 O\n0.322517 0.066460 0.465834 O\n0.624239 0.664238 0.688364 O\n0.064219 0.224483 0.438408 O\n0.535755 0.575488 0.611590 O\n0.975551 0.135695 0.361593 O\n0.277501 0.733544 0.584163 O\n0.333665 0.077453 0.634151 O\n0.866529 0.322694 0.315890 O\n0.922547 0.666335 0.365849 O\n0.224498 0.264336 0.588416 O\n0.664302 0.824479 0.338429 O\n0.135689 0.175512 0.511587 O\n0.577065 0.736498 0.261792 O\n0.877530 0.333699 0.484157 O\n0.933540 0.677483 0.534166 O\n0.464749 0.919935 0.215804 O\n0.525706 0.267013 0.266179 O\n0.824488 0.864311 0.488413 O\n0.262050 0.423185 0.239187 O\n0.735664 0.775502 0.411584 O\n0.177062 0.338070 0.160865 O\n0.477546 0.933704 0.384154 O\n0.533780 0.277535 0.434149 O\n0.066409 0.525403 0.116109 O\n0.086868 0.513186 0.200013 O\n0.123218 0.868772 0.165756 O\n0.424512 0.464245 0.388410 O\n0.863937 0.023240 0.138247 O\n0.335762 0.375761 0.311636 O\n0.778721 0.934849 0.061748 O\n0.077880 0.534198 0.284223 O\n0.133660 0.877554 0.334160 O\n0.669235 0.126379 0.016051 O\n0.720087 0.464956 0.065854 O\n0.024809 0.064667 0.288460 O\n0.465778 0.621918 0.038325 O\n0.934670 0.978394 0.211721 O\n0.378082 0.534222 0.961675 O\n0.680126 0.135173 0.184198 O\n0.731313 0.476951 0.234289 O\n0.319703 0.064305 0.965744 O\n0.621628 0.665305 0.188298 O\n0.065151 0.221279 0.938252 O\n0.535947 0.576799 0.111746 O\n0.276787 0.731205 0.084234 O\n0.313093 0.086942 0.050058 O\n0.333529 0.074663 0.133885 O\n0.222861 0.261883 0.089143 O\n0.138699 0.178486 0.011013 O\n0.873621 0.330765 0.983949 O\n0.913058 0.686907 0.949942 O\n0.935695 0.680297 0.034256 O\n0.821514 0.861301 0.988987 O\n0.535044 0.279913 0.934146 O\n0.884926 0.312748 0.899866 F\n0.515057 0.287154 0.850098 F\n0.085348 0.514630 0.699922 F\n0.113113 0.884822 0.749827 F\n0.685166 0.114814 0.599994 F\n0.714768 0.485203 0.649979 F\n0.285208 0.714792 0.500000 F\n0.314794 0.085151 0.549992 F\n0.885186 0.314834 0.400006 F\n0.914849 0.685206 0.450008 F\n0.485370 0.914652 0.300078 F\n0.514797 0.285232 0.350021 F\n0.115178 0.886887 0.250173 F\n0.687252 0.115074 0.100134 F\n0.712846 0.484943 0.149902 F\n0.286560 0.713440 0.000000 F\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"P",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-O-P",
"density": 3.1093155052712667,
"density_atomic": 0.08427307276844648,
"volume": 1898.5898430406728,
"volume_molar": 7.145984550185774,
"formula_full": "Ca20 Mg20 P20 O84 F16",
"formula_reduced": "Ca5Mg5P5O21F4",
"formula_anonymous": "A4B5C5D5E21",
"energy": -1150.76700894,
"energy_per_atom": -7.192293805875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1085.66700894,
"band_gap": 0.8222,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.984000Z",
"spacegroup": 5
},
{
"id": "mp-1247706",
"created_at": "2022-09-04T14:40:00.820442Z",
"structure_string": "Ca32 Mn32 O92\n1.0\n10.909971 -0.005931 -0.027367\n-0.008158 15.266997 -0.014364\n-0.026986 -0.010208 10.718201\nCa Mn O\n32 32 92\ndirect\n0.021277 0.123361 0.500817 Ca\n0.019615 0.117549 0.989594 Ca\n0.023008 0.625608 0.495303 Ca\n0.023413 0.626356 0.994454 Ca\n0.527291 0.129946 0.507525 Ca\n0.532488 0.122094 0.976804 Ca\n0.524224 0.624800 0.496174 Ca\n0.522800 0.625917 0.994142 Ca\n0.485976 0.383060 0.997035 Ca\n0.476968 0.381283 0.510196 Ca\n0.478803 0.870982 0.997490 Ca\n0.479153 0.866372 0.514019 Ca\n0.968572 0.382276 0.999583 Ca\n0.975607 0.376846 0.503574 Ca\n0.976280 0.873169 0.004705 Ca\n0.973626 0.873056 0.505429 Ca\n0.228849 0.390153 0.256618 Ca\n0.225306 0.378761 0.743339 Ca\n0.224679 0.872900 0.242758 Ca\n0.227457 0.874076 0.748162 Ca\n0.732143 0.381050 0.244508 Ca\n0.726447 0.377624 0.745329 Ca\n0.732744 0.868234 0.244512 Ca\n0.726986 0.873202 0.746302 Ca\n0.245584 0.119961 0.256836 Ca\n0.272704 0.122016 0.745220 Ca\n0.272275 0.626706 0.255859 Ca\n0.272715 0.625448 0.755620 Ca\n0.781220 0.120998 0.256418 Ca\n0.775345 0.123705 0.755410 Ca\n0.773201 0.625360 0.255427 Ca\n0.773198 0.625412 0.754630 Ca\n0.999494 0.997961 0.249176 Mn\n0.996676 0.997702 0.750746 Mn\n0.999302 0.501128 0.248826 Mn\n0.999830 0.500514 0.749493 Mn\n0.510112 0.986680 0.241399 Mn\n0.500700 0.998917 0.748723 Mn\n0.499591 0.503058 0.250511 Mn\n0.500305 0.501496 0.749554 Mn\n0.251457 0.001909 0.000676 Mn\n0.240135 0.995102 0.506318 Mn\n0.249625 0.501767 0.001938 Mn\n0.250128 0.501719 0.502212 Mn\n0.751786 0.000033 0.997684 Mn\n0.748610 0.000016 0.500532 Mn\n0.748794 0.501921 0.999867 Mn\n0.750479 0.499857 0.499492 Mn\n0.257487 0.246739 0.973572 Mn\n0.249859 0.250010 0.497162 Mn\n0.249905 0.750066 0.000466 Mn\n0.250144 0.750113 0.499557 Mn\n0.750736 0.249268 0.999129 Mn\n0.752763 0.248911 0.505306 Mn\n0.749669 0.749922 0.999655 Mn\n0.750312 0.749104 0.500272 Mn\n0.993554 0.250516 0.257668 Mn\n0.996957 0.249869 0.747672 Mn\n0.999862 0.749444 0.249729 Mn\n0.000247 0.749786 0.749713 Mn\n0.517170 0.256730 0.263648 Mn\n0.502899 0.251511 0.747130 Mn\n0.498937 0.748103 0.250927 Mn\n0.500266 0.748687 0.750899 Mn\n0.103628 0.268226 0.599037 O\n0.103823 0.770543 0.104174 O\n0.105336 0.771998 0.602730 O\n0.587157 0.260146 0.104709 O\n0.598368 0.268910 0.600027 O\n0.605124 0.772798 0.105371 O\n0.607463 0.767772 0.605882 O\n0.394397 0.212928 0.367648 O\n0.407315 0.231133 0.898945 O\n0.396249 0.727284 0.397716 O\n0.396493 0.730129 0.896444 O\n0.893091 0.228097 0.405284 O\n0.896478 0.229966 0.900804 O\n0.895663 0.729865 0.397133 O\n0.895571 0.729399 0.896724 O\n0.150916 0.237951 0.340179 O\n0.136160 0.227673 0.854340 O\n0.146130 0.730289 0.352271 O\n0.146109 0.729875 0.852763 O\n0.651822 0.221538 0.355327 O\n0.648237 0.228407 0.852423 O\n0.646792 0.729113 0.353070 O\n0.645881 0.729182 0.854392 O\n0.352987 0.268985 0.645429 O\n0.355660 0.771943 0.146775 O\n0.354751 0.770952 0.646507 O\n0.858827 0.273512 0.143425 O\n0.849733 0.272118 0.649243 O\n0.855237 0.769849 0.146297 O\n0.854937 0.771094 0.646059 O\n0.356982 0.480669 0.144809 O\n0.354799 0.479456 0.646669 O\n0.356014 0.996620 0.163833 O\n0.357820 0.979737 0.639950 O\n0.854868 0.479755 0.145467 O\n0.854656 0.479061 0.646018 O\n0.852579 0.980604 0.149444 O\n0.849353 0.978599 0.647572 O\n0.143829 0.015092 0.356292 O\n0.146491 0.023855 0.857139 O\n0.147353 0.519378 0.352185 O\n0.147727 0.517666 0.852973 O\n0.625955 0.030219 0.355553 O\n0.646879 0.021396 0.850781 O\n0.646652 0.519503 0.352208 O\n0.645923 0.520583 0.853421 O\n0.394443 0.021073 0.896149 O\n0.395077 0.521202 0.396844 O\n0.396393 0.517062 0.897359 O\n0.892361 0.022659 0.394899 O\n0.893464 0.019133 0.896197 O\n0.897239 0.518505 0.396738 O\n0.896804 0.518786 0.898393 O\n0.104174 0.478435 0.104262 O\n0.105185 0.478721 0.603747 O\n0.105107 0.981015 0.104677 O\n0.096669 0.979240 0.609622 O\n0.606844 0.479927 0.105665 O\n0.605866 0.480574 0.603356 O\n0.604403 0.985162 0.094430 O\n0.600147 0.980881 0.598984 O\n0.014599 0.375275 0.281657 O\n0.011018 0.375402 0.787833 O\n0.009626 0.874595 0.290232 O\n0.010323 0.874227 0.791514 O\n0.497895 0.377806 0.286009 O\n0.509995 0.375620 0.785052 O\n0.507629 0.871612 0.299232 O\n0.510708 0.874697 0.786655 O\n0.488988 0.125275 0.716967 O\n0.488959 0.626547 0.208537 O\n0.488758 0.624708 0.711140 O\n0.000308 0.126811 0.208635 O\n0.988124 0.124461 0.711783 O\n0.989156 0.624767 0.209622 O\n0.989397 0.624964 0.710514 O\n0.241647 0.137373 0.047554 O\n0.248611 0.122334 0.527046 O\n0.239441 0.624100 0.039823 O\n0.238525 0.625485 0.540226 O\n0.740752 0.125680 0.041915 O\n0.739876 0.124492 0.543928 O\n0.739028 0.625527 0.040146 O\n0.740252 0.624753 0.539277 O\n0.265368 0.374424 0.463872 O\n0.257712 0.367061 0.988125 O\n0.266901 0.875772 0.457328 O\n0.263113 0.877536 0.966211 O\n0.757489 0.374295 0.459347 O\n0.753173 0.374892 0.962240 O\n0.758101 0.876188 0.458064 O\n0.759615 0.875072 0.961195 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.197265474758913,
"density_atomic": 0.08738336084307213,
"volume": 1785.2368974472545,
"volume_molar": 6.891633260495546,
"formula_full": "Ca32 Mn32 O92",
"formula_reduced": "Ca8Mn8O23",
"formula_anonymous": "A8B8C23",
"energy": -1202.59572299,
"energy_per_atom": -7.70894694224359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.01572299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0000062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.189000Z",
"spacegroup": 1
},
{
"id": "mp-1182737",
"created_at": "2022-09-04T14:47:02.667355Z",
"structure_string": "Cs12 Si6 S36 O126\n1.0\n17.154699 -0.000008 0.000010\n-8.577356 14.856402 0.000002\n0.000007 0.000005 12.008145\nCs Si S O\n12 6 36 126\ndirect\n0.694577 0.005918 0.418893 Cs\n0.311338 0.305425 0.418895 Cs\n0.994086 0.688653 0.418898 Cs\n0.305423 0.994082 0.581107 Cs\n0.688662 0.694575 0.581105 Cs\n0.005914 0.311347 0.581102 Cs\n0.642617 0.993238 0.922586 Cs\n0.350619 0.357385 0.922583 Cs\n0.006764 0.649377 0.922584 Cs\n0.357383 0.006762 0.077414 Cs\n0.649381 0.642615 0.077417 Cs\n0.993236 0.350623 0.077416 Cs\n1.000000 1.000000 0.209157 Si\n0.000000 0.000000 0.790843 Si\n0.333336 0.666668 0.283109 Si\n0.666664 0.333332 0.716891 Si\n0.666664 0.333332 0.281138 Si\n0.333336 0.666668 0.718862 Si\n0.808924 0.942576 0.130770 S\n0.133653 0.191077 0.130770 S\n0.057423 0.866347 0.130772 S\n0.191076 0.057424 0.869230 S\n0.866347 0.808923 0.869230 S\n0.942577 0.133653 0.869228 S\n0.827171 0.850055 0.322487 S\n0.022885 0.172829 0.322488 S\n0.149943 0.977114 0.322487 S\n0.172829 0.149945 0.677513 S\n0.977115 0.827171 0.677512 S\n0.850057 0.022886 0.677513 S\n0.618998 0.145302 0.634066 S\n0.526302 0.381000 0.634066 S\n0.854694 0.473695 0.634065 S\n0.381002 0.854698 0.365934 S\n0.473698 0.619000 0.365934 S\n0.145306 0.526305 0.365935 S\n0.482915 0.845686 0.178713 S\n0.362774 0.517087 0.178713 S\n0.154317 0.637229 0.178713 S\n0.517085 0.154314 0.821287 S\n0.637226 0.482913 0.821287 S\n0.845683 0.362771 0.821287 S\n0.477962 0.192666 0.360711 S\n0.714703 0.522034 0.360711 S\n0.807330 0.285296 0.360711 S\n0.522038 0.807334 0.639289 S\n0.285297 0.477966 0.639289 S\n0.192670 0.714704 0.639289 S\n0.298756 0.807721 0.834965 S\n0.508969 0.701249 0.834965 S\n0.192281 0.491035 0.834963 S\n0.701244 0.192279 0.165035 S\n0.491031 0.298751 0.165035 S\n0.807719 0.508965 0.165037 S\n0.787169 0.998825 0.196447 O\n0.211656 0.212831 0.196448 O\n0.001176 0.788345 0.196448 O\n0.212831 0.001175 0.803553 O\n0.788344 0.787169 0.803552 O\n0.998824 0.211655 0.803552 O\n0.909753 0.981073 0.118826 O\n0.071320 0.090247 0.118827 O\n0.018927 0.928680 0.118826 O\n0.090247 0.018927 0.881174 O\n0.928680 0.909753 0.881173 O\n0.981073 0.071320 0.881174 O\n0.765782 0.908932 0.025635 O\n0.143150 0.234217 0.025635 O\n0.091068 0.856851 0.025634 O\n0.234218 0.091068 0.974365 O\n0.856850 0.765783 0.974365 O\n0.908932 0.143149 0.974366 O\n0.927096 0.907790 0.297033 O\n0.980693 0.072904 0.297034 O\n0.092210 0.019306 0.297033 O\n0.072904 0.092210 0.702967 O\n0.019307 0.927096 0.702966 O\n0.907790 0.980694 0.702967 O\n0.798061 0.890872 0.404822 O\n0.092810 0.201939 0.404823 O\n0.109128 0.907190 0.404821 O\n0.201939 0.109128 0.595178 O\n0.907190 0.798061 0.595177 O\n0.890872 0.092810 0.595179 O\n0.779043 0.848261 0.202063 O\n0.069219 0.220958 0.202063 O\n0.151739 0.930782 0.202062 O\n0.220957 0.151739 0.797937 O\n0.930781 0.779042 0.797937 O\n0.848261 0.069218 0.797938 O\n0.521459 0.112660 0.697736 O\n0.591201 0.478539 0.697736 O\n0.887333 0.408796 0.697735 O\n0.478541 0.887340 0.302264 O\n0.408799 0.521461 0.302264 O\n0.112667 0.591204 0.302265 O\n0.657904 0.246616 0.626562 O\n0.588707 0.342090 0.626563 O\n0.753379 0.411289 0.626563 O\n0.342096 0.753384 0.373438 O\n0.411293 0.657910 0.373437 O\n0.246621 0.588711 0.373437 O\n0.591472 0.105954 0.525695 O\n0.514482 0.408527 0.525695 O\n0.894041 0.485517 0.525695 O\n0.408528 0.894046 0.474305 O\n0.485518 0.591473 0.474305 O\n0.105959 0.514483 0.474305 O\n0.421908 0.744880 0.194382 O\n0.322978 0.578097 0.194380 O\n0.255124 0.677028 0.194381 O\n0.578092 0.255120 0.805618 O\n0.677022 0.421903 0.805620 O\n0.744876 0.322972 0.805619 O\n0.671894 0.121229 0.703030 O\n0.449333 0.328106 0.703032 O\n0.878768 0.550664 0.703031 O\n0.328106 0.878771 0.296970 O\n0.550667 0.671894 0.296968 O\n0.121232 0.449336 0.296969 O\n0.447858 0.880497 0.095974 O\n0.432641 0.552142 0.095972 O\n0.119506 0.567362 0.095974 O\n0.552142 0.119503 0.904026 O\n0.567359 0.447858 0.904028 O\n0.880494 0.432638 0.904026 O\n0.575404 0.869077 0.172640 O\n0.293674 0.424600 0.172641 O\n0.130928 0.706328 0.172643 O\n0.424596 0.130923 0.827360 O\n0.706326 0.575400 0.827359 O\n0.869072 0.293672 0.827357 O\n0.803556 0.757968 0.336241 O\n0.954412 0.196445 0.336244 O\n0.242032 0.045588 0.336241 O\n0.196444 0.242032 0.663759 O\n0.045588 0.803555 0.663756 O\n0.757968 0.954412 0.663759 O\n0.578005 0.258812 0.371914 O\n0.680802 0.421991 0.371914 O\n0.741184 0.319193 0.371915 O\n0.421995 0.741188 0.628086 O\n0.319198 0.578009 0.628086 O\n0.258816 0.680807 0.628085 O\n0.348755 0.757909 0.805876 O\n0.409159 0.651251 0.805876 O\n0.242096 0.590846 0.805877 O\n0.651245 0.242091 0.194124 O\n0.590841 0.348749 0.194124 O\n0.757904 0.409154 0.194123 O\n0.434173 0.184248 0.465352 O\n0.750074 0.565823 0.465352 O\n0.815750 0.249926 0.465352 O\n0.565827 0.815752 0.534648 O\n0.249926 0.434177 0.534648 O\n0.184250 0.750074 0.534648 O\n0.459225 0.113579 0.299373 O\n0.654353 0.540773 0.299372 O\n0.886417 0.345648 0.299373 O\n0.540775 0.886421 0.700627 O\n0.345647 0.459227 0.700628 O\n0.113583 0.654352 0.700627 O\n0.443319 0.251161 0.285775 O\n0.807840 0.556675 0.285777 O\n0.748836 0.192160 0.285776 O\n0.556681 0.748839 0.714225 O\n0.192160 0.443325 0.714223 O\n0.251164 0.807840 0.714224 O\n0.361390 0.901506 0.850524 O\n0.540119 0.638612 0.850525 O\n0.098498 0.459887 0.850523 O\n0.638610 0.098494 0.149476 O\n0.459881 0.361388 0.149475 O\n0.901502 0.540113 0.149477 O\n0.228983 0.760230 0.915385 O\n0.531252 0.771020 0.915386 O\n0.239770 0.468750 0.915385 O\n0.771017 0.239770 0.084615 O\n0.468748 0.228980 0.084614 O\n0.760230 0.531250 0.084615 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Cs",
"Si",
"S",
"O"
],
"chemical_system": "Cs-O-S-Si",
"density": 2.676974604736693,
"density_atomic": 0.05881660516876427,
"volume": 3060.3602415256805,
"volume_molar": 10.238844528208471,
"formula_full": "Cs12 Si6 S36 O126",
"formula_reduced": "Cs2Si(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1172.78860131,
"energy_per_atom": -6.5154922295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.22660131,
"band_gap": 5.2785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.775000Z",
"spacegroup": 147
},
{
"id": "mp-651024",
"created_at": "2022-09-04T14:46:36.640029Z",
"structure_string": "K24 Al24 Ge24 O96\n1.0\n9.330515 -16.160927 0.000000\n9.330515 16.160927 0.000000\n0.000000 0.000000 8.730944\nK Al Ge O\n24 24 24 96\ndirect\n0.333333 0.666667 0.983687 K\n0.185003 0.332964 0.490222 K\n0.666667 0.333333 0.483687 K\n0.667501 0.803926 0.986150 K\n0.332964 0.147961 0.990222 K\n0.471031 0.994249 0.989874 K\n0.814997 0.667036 0.990222 K\n0.667036 0.852039 0.490222 K\n0.136424 0.332499 0.986150 K\n0.803926 0.136424 0.486150 K\n0.333333 0.666667 0.481033 K\n0.005751 0.476782 0.989874 K\n0.666667 0.333333 0.981033 K\n0.994249 0.523218 0.489874 K\n0.000000 0.000000 0.501163 K\n0.528969 0.005751 0.489874 K\n0.147961 0.814997 0.490222 K\n0.852039 0.185003 0.990222 K\n0.196074 0.863576 0.986150 K\n0.863576 0.667501 0.486150 K\n0.476782 0.471031 0.489874 K\n0.332499 0.196074 0.486150 K\n0.000000 0.000000 0.001163 K\n0.523218 0.528969 0.989874 K\n0.500574 0.179118 0.689548 Al\n0.010778 0.839682 0.170053 Al\n0.839682 0.828905 0.670053 Al\n0.160318 0.171095 0.170053 Al\n0.651898 0.162190 0.190093 Al\n0.162190 0.510292 0.690093 Al\n0.489708 0.651898 0.690093 Al\n0.510292 0.348102 0.190093 Al\n0.330338 0.330528 0.792804 Al\n0.820882 0.321456 0.689548 Al\n0.330528 0.000190 0.292804 Al\n0.348102 0.837810 0.690093 Al\n0.669472 0.999810 0.792804 Al\n0.999810 0.330338 0.292804 Al\n0.669662 0.669472 0.292804 Al\n0.828905 0.989222 0.170053 Al\n0.989222 0.160318 0.670053 Al\n0.000190 0.669662 0.792804 Al\n0.179118 0.678544 0.189548 Al\n0.837810 0.489708 0.190093 Al\n0.321456 0.500574 0.189548 Al\n0.678544 0.499426 0.689548 Al\n0.171095 0.010778 0.670053 Al\n0.499426 0.820882 0.189548 Al\n0.335167 0.000757 0.685174 Ge\n0.681156 0.503697 0.308598 Ge\n0.157038 0.168162 0.786470 Ge\n0.011124 0.842962 0.786470 Ge\n0.334410 0.335167 0.185174 Ge\n0.494022 0.656001 0.309125 Ge\n0.505978 0.343999 0.809125 Ge\n0.503697 0.822542 0.808598 Ge\n0.665590 0.664833 0.685174 Ge\n0.656001 0.161979 0.809125 Ge\n0.842962 0.831838 0.286470 Ge\n0.822542 0.318844 0.308598 Ge\n0.831838 0.988876 0.786470 Ge\n0.496303 0.177458 0.308598 Ge\n0.177458 0.681156 0.808598 Ge\n0.343999 0.838021 0.309125 Ge\n0.999243 0.334410 0.685174 Ge\n0.168162 0.011124 0.286470 Ge\n0.838021 0.494022 0.809125 Ge\n0.988876 0.157038 0.286470 Ge\n0.664833 0.999243 0.185174 Ge\n0.161979 0.505978 0.309125 Ge\n0.000757 0.665590 0.185174 Ge\n0.318844 0.496303 0.808598 Ge\n0.732525 0.462320 0.202988 O\n0.029688 0.260298 0.221492 O\n0.812756 0.953911 0.978111 O\n0.230610 0.970312 0.221492 O\n0.927030 0.364847 0.737806 O\n0.408505 0.312229 0.261927 O\n0.295683 0.398858 0.732592 O\n0.399043 0.605325 0.209999 O\n0.615935 0.141873 0.998131 O\n0.591495 0.687771 0.761927 O\n0.953911 0.141155 0.478111 O\n0.729795 0.267475 0.202988 O\n0.735072 0.970295 0.260162 O\n0.472606 0.237228 0.811133 O\n0.562183 0.927030 0.237806 O\n0.321577 0.988067 0.488800 O\n0.139226 0.573778 0.806749 O\n0.678423 0.011933 0.988800 O\n0.805323 0.901466 0.671223 O\n0.605325 0.206282 0.709999 O\n0.103174 0.704317 0.732592 O\n0.687771 0.096276 0.261927 O\n0.764622 0.527394 0.811133 O\n0.096276 0.408505 0.761927 O\n0.970312 0.739702 0.721492 O\n0.426222 0.565448 0.806749 O\n0.384065 0.858127 0.498131 O\n0.635153 0.562183 0.737806 O\n0.364847 0.437817 0.237806 O\n0.988067 0.666490 0.988800 O\n0.267475 0.537680 0.702988 O\n0.398858 0.103174 0.232592 O\n0.903857 0.805323 0.171223 O\n0.858127 0.474062 0.998131 O\n0.394675 0.793718 0.209999 O\n0.270205 0.732525 0.702988 O\n0.437817 0.072970 0.737806 O\n0.235223 0.264928 0.260162 O\n0.600957 0.394675 0.709999 O\n0.098534 0.903857 0.671223 O\n0.537680 0.270205 0.202988 O\n0.361123 0.930731 0.218684 O\n0.264928 0.029705 0.760162 O\n0.064664 0.127516 0.268286 O\n0.260298 0.230610 0.721492 O\n0.569607 0.638877 0.218684 O\n0.638877 0.069269 0.718684 O\n0.029705 0.764777 0.260162 O\n0.903724 0.591495 0.261927 O\n0.858845 0.812756 0.478111 O\n0.896826 0.295683 0.232592 O\n0.462320 0.729795 0.702988 O\n0.072970 0.635153 0.237806 O\n0.201475 0.717168 0.999649 O\n0.235378 0.472606 0.311133 O\n0.704317 0.601142 0.232592 O\n0.764777 0.735072 0.760162 O\n0.717168 0.515692 0.499649 O\n0.434552 0.860774 0.806749 O\n0.525938 0.384065 0.998131 O\n0.237228 0.764622 0.311133 O\n0.515692 0.798525 0.999649 O\n0.187244 0.046089 0.478111 O\n0.096143 0.194677 0.671223 O\n0.062852 0.935336 0.268286 O\n0.206282 0.600957 0.209999 O\n0.739702 0.769390 0.221492 O\n0.769390 0.029688 0.721492 O\n0.011933 0.333510 0.488800 O\n0.901466 0.096143 0.171223 O\n0.565448 0.139226 0.306749 O\n0.601142 0.896826 0.732592 O\n0.141155 0.187244 0.978111 O\n0.930731 0.569607 0.718684 O\n0.527394 0.762772 0.311133 O\n0.762772 0.235378 0.811133 O\n0.194677 0.098534 0.171223 O\n0.937148 0.064664 0.768286 O\n0.970295 0.235223 0.760162 O\n0.484308 0.201475 0.499649 O\n0.127516 0.062852 0.768286 O\n0.333510 0.321577 0.988800 O\n0.666490 0.678423 0.488800 O\n0.141873 0.525938 0.498131 O\n0.860774 0.426222 0.306749 O\n0.474062 0.615935 0.498131 O\n0.282832 0.484308 0.999649 O\n0.573778 0.434552 0.306749 O\n0.430393 0.361123 0.718684 O\n0.793718 0.399043 0.709999 O\n0.872484 0.937148 0.268286 O\n0.312229 0.903724 0.761927 O\n0.798525 0.282832 0.499649 O\n0.935336 0.872484 0.768286 O\n0.069269 0.430393 0.218684 O\n0.046089 0.858845 0.978111 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Al",
"Ge",
"O"
],
"chemical_system": "Al-Ge-K-O",
"density": 3.068233214818481,
"density_atomic": 0.0638037492319159,
"volume": 2633.074106497226,
"volume_molar": 9.438537440974716,
"formula_full": "K24 Al24 Ge24 O96",
"formula_reduced": "KAlGeO4",
"formula_anonymous": "ABCD4",
"energy": -1152.33575963,
"energy_per_atom": -6.859141426369048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.38375963,
"band_gap": 4.0428,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.349000Z",
"spacegroup": 173
},
{
"id": "mp-729474",
"created_at": "2022-09-04T14:47:27.146860Z",
"structure_string": "Ba8 Mo32 O120\n1.0\n7.798284 0.000000 0.000000\n0.000000 16.046710 0.000000\n0.000000 0.000000 20.563596\nBa Mo O\n8 32 120\ndirect\n0.828885 0.394621 0.053678 Ba\n0.671115 0.894621 0.446322 Ba\n0.671115 0.605379 0.553678 Ba\n0.828885 0.105379 0.946322 Ba\n0.171115 0.605379 0.946322 Ba\n0.328885 0.105379 0.553678 Ba\n0.328885 0.394621 0.446322 Ba\n0.171115 0.894621 0.053678 Ba\n0.648014 0.978891 0.118126 Mo\n0.851986 0.478891 0.381874 Mo\n0.851986 0.021109 0.618126 Mo\n0.648014 0.521109 0.881874 Mo\n0.351986 0.021109 0.881874 Mo\n0.148014 0.521109 0.618126 Mo\n0.148014 0.978891 0.381874 Mo\n0.351986 0.478891 0.118126 Mo\n0.661111 0.819622 0.251365 Mo\n0.838889 0.319622 0.248635 Mo\n0.838889 0.180378 0.751365 Mo\n0.661111 0.680378 0.748635 Mo\n0.338889 0.180378 0.748635 Mo\n0.161111 0.680378 0.751365 Mo\n0.161111 0.819622 0.248635 Mo\n0.338889 0.319622 0.251365 Mo\n0.349601 0.113497 0.244964 Mo\n0.150399 0.613497 0.255036 Mo\n0.150399 0.886503 0.744964 Mo\n0.349601 0.386503 0.755036 Mo\n0.650399 0.886503 0.755036 Mo\n0.849601 0.386503 0.744964 Mo\n0.849601 0.113497 0.255036 Mo\n0.650399 0.613497 0.244964 Mo\n0.521280 0.177353 0.106076 Mo\n0.978720 0.677353 0.393924 Mo\n0.978720 0.822647 0.606076 Mo\n0.521280 0.322647 0.893924 Mo\n0.478720 0.822647 0.893924 Mo\n0.021280 0.322647 0.606076 Mo\n0.021280 0.177353 0.393924 Mo\n0.478720 0.677353 0.106076 Mo\n0.680843 0.089604 0.077804 O\n0.819157 0.589604 0.422196 O\n0.819157 0.910396 0.577804 O\n0.680843 0.410396 0.922196 O\n0.319157 0.910396 0.922196 O\n0.180843 0.410396 0.577804 O\n0.180843 0.089604 0.422196 O\n0.319157 0.589604 0.077804 O\n0.827304 0.934905 0.078661 O\n0.672696 0.434905 0.421339 O\n0.672696 0.065095 0.578661 O\n0.827304 0.565095 0.921339 O\n0.172696 0.065095 0.921339 O\n0.327304 0.565095 0.578661 O\n0.327304 0.934905 0.421339 O\n0.172696 0.434905 0.078661 O\n0.477345 0.948806 0.067861 O\n0.022655 0.448806 0.432139 O\n0.022655 0.051194 0.567861 O\n0.477345 0.551194 0.932139 O\n0.522655 0.051194 0.932139 O\n0.977345 0.551194 0.567861 O\n0.977345 0.948806 0.432139 O\n0.522655 0.448806 0.067861 O\n0.823999 0.034288 0.195141 O\n0.676001 0.534288 0.304859 O\n0.676001 0.965712 0.695141 O\n0.823999 0.465712 0.804859 O\n0.176001 0.965712 0.804859 O\n0.323999 0.465712 0.695141 O\n0.323999 0.034288 0.304859 O\n0.176001 0.534288 0.195141 O\n0.468363 0.068955 0.169803 O\n0.031637 0.568955 0.330197 O\n0.031637 0.931045 0.669803 O\n0.468363 0.431045 0.830197 O\n0.531637 0.931045 0.830197 O\n0.968363 0.431045 0.669803 O\n0.968363 0.068955 0.330197 O\n0.531637 0.568955 0.169803 O\n0.600043 0.900487 0.186664 O\n0.899957 0.400487 0.313336 O\n0.899957 0.099513 0.686664 O\n0.600043 0.599513 0.813336 O\n0.399957 0.099513 0.813336 O\n0.100043 0.599513 0.686664 O\n0.100043 0.900487 0.313336 O\n0.399957 0.400487 0.186664 O\n0.664365 0.710419 0.299395 O\n0.835635 0.210419 0.200605 O\n0.835635 0.289581 0.799395 O\n0.664365 0.789581 0.700605 O\n0.335635 0.289581 0.700605 O\n0.164365 0.789581 0.799395 O\n0.164365 0.710419 0.200605 O\n0.335635 0.210419 0.299395 O\n0.669450 0.883039 0.320558 O\n0.830550 0.383039 0.179442 O\n0.830550 0.116961 0.820558 O\n0.669450 0.616961 0.679442 O\n0.330550 0.116961 0.679442 O\n0.169450 0.616961 0.820558 O\n0.169450 0.883039 0.179442 O\n0.330550 0.383039 0.320558 O\n0.421397 0.224047 0.182876 O\n0.078603 0.724047 0.317124 O\n0.078603 0.775953 0.682876 O\n0.421397 0.275953 0.817124 O\n0.578603 0.775953 0.817124 O\n0.921397 0.275953 0.682876 O\n0.921397 0.224047 0.317124 O\n0.578603 0.724047 0.182876 O\n0.881101 0.813386 0.230091 O\n0.618899 0.313386 0.269909 O\n0.618899 0.186614 0.730091 O\n0.881101 0.686614 0.769909 O\n0.118899 0.186614 0.769909 O\n0.381101 0.686614 0.730091 O\n0.381101 0.813386 0.269909 O\n0.118899 0.313386 0.230091 O\n0.135946 0.116830 0.216636 O\n0.364054 0.616830 0.283364 O\n0.364054 0.883170 0.716636 O\n0.135946 0.383170 0.783364 O\n0.864054 0.883170 0.783364 O\n0.635946 0.383170 0.716636 O\n0.635946 0.116830 0.283364 O\n0.864054 0.616830 0.216636 O\n0.650563 0.259278 0.076314 O\n0.849437 0.759278 0.423686 O\n0.849437 0.740722 0.576314 O\n0.650563 0.240722 0.923686 O\n0.349437 0.740722 0.923686 O\n0.150563 0.240722 0.576314 O\n0.150563 0.259278 0.423686 O\n0.349437 0.759278 0.076314 O\n0.357186 0.170524 0.050574 O\n0.142814 0.670524 0.449426 O\n0.142814 0.829476 0.550574 O\n0.357186 0.329476 0.949426 O\n0.642814 0.829476 0.949426 O\n0.857186 0.329476 0.550574 O\n0.857186 0.170524 0.449426 O\n0.642814 0.670524 0.050574 O\n0.041718 0.384332 0.924182 O\n0.458282 0.884332 0.575818 O\n0.458282 0.615668 0.424182 O\n0.041718 0.115668 0.075818 O\n0.958282 0.615668 0.075818 O\n0.541718 0.115668 0.424182 O\n0.541718 0.384332 0.575818 O\n0.958282 0.884332 0.924182 O\n0.011210 0.188536 0.060203 O\n0.488790 0.688536 0.439797 O\n0.488790 0.811464 0.560203 O\n0.011210 0.311464 0.939797 O\n0.988790 0.811464 0.939797 O\n0.511210 0.311464 0.560203 O\n0.511210 0.188536 0.439797 O\n0.988790 0.688536 0.060203 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-O",
"density": 3.9290190845599446,
"density_atomic": 0.06217787397381899,
"volume": 2573.2626378857954,
"volume_molar": 9.68534363612323,
"formula_full": "Ba8 Mo32 O120",
"formula_reduced": "BaMo4O15",
"formula_anonymous": "AB4C15",
"energy": -1208.26126986,
"energy_per_atom": -7.551632936625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.47726986,
"band_gap": 1.2307,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0066679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.888000Z",
"spacegroup": 60
},
{
"id": "mp-1247601",
"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -1204.45113551,
"energy_per_atom": -7.72084061224359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.54713551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
"id": "mp-1076176",
"created_at": "2022-09-04T14:42:47.272119Z",
"structure_string": "La28 Sm4 Fe32 O80\n1.0\n0.004914 0.000751 11.054144\n11.825186 0.000380 0.004892\n-5.914363 15.852896 -5.528642\nLa Sm Fe O\n28 4 32 80\ndirect\n0.303456 0.063873 0.112549 La\n0.305285 0.063528 0.610799 La\n0.304992 0.564087 0.610774 La\n0.805106 0.064555 0.611483 La\n0.805832 0.564451 0.110740 La\n0.805481 0.564197 0.611498 La\n0.193351 0.434876 0.388147 La\n0.191360 0.436825 0.890217 La\n0.192654 0.935191 0.386752 La\n0.192757 0.936619 0.888942 La\n0.693616 0.436320 0.388369 La\n0.693510 0.935458 0.388649 La\n0.691750 0.935831 0.888823 La\n0.055044 0.297453 0.111837 La\n0.055060 0.297572 0.611485 La\n0.054554 0.796922 0.610897 La\n0.556082 0.296455 0.111121 La\n0.555867 0.298354 0.613134 La\n0.552941 0.797854 0.111751 La\n0.555023 0.796885 0.611012 La\n0.444268 0.203126 0.388942 La\n0.445052 0.204424 0.889086 La\n0.442738 0.702193 0.386861 La\n0.442001 0.701698 0.888408 La\n0.942723 0.201807 0.387019 La\n0.940895 0.203446 0.889140 La\n0.943402 0.702023 0.387520 La\n0.942145 0.702029 0.889652 La\n0.301394 0.565903 0.109703 Sm\n0.802575 0.064353 0.109031 Sm\n0.691347 0.435174 0.891054 Sm\n0.054401 0.795556 0.110632 Sm\n0.004952 0.999171 0.001442 Fe\n0.005106 0.999771 0.499534 Fe\n0.005099 0.501014 0.001403 Fe\n0.004856 0.499626 0.499802 Fe\n0.505417 0.000624 0.000703 Fe\n0.504727 0.000017 0.499713 Fe\n0.505312 0.500770 0.000434 Fe\n0.505052 0.500230 0.499851 Fe\n0.255903 0.251860 0.001583 Fe\n0.254714 0.249399 0.499712 Fe\n0.254697 0.750635 0.000922 Fe\n0.254917 0.750009 0.499437 Fe\n0.755387 0.249562 0.000434 Fe\n0.754780 0.249836 0.499763 Fe\n0.756301 0.750514 0.001179 Fe\n0.754543 0.750239 0.499602 Fe\n0.108392 0.100089 0.247903 Fe\n0.113008 0.103804 0.750908 Fe\n0.113971 0.603419 0.248201 Fe\n0.112376 0.601919 0.750387 Fe\n0.614808 0.101771 0.249427 Fe\n0.612820 0.104533 0.750797 Fe\n0.609513 0.602111 0.248159 Fe\n0.612972 0.601644 0.751621 Fe\n0.361963 0.399534 0.248931 Fe\n0.364835 0.397524 0.750830 Fe\n0.359683 0.895243 0.248568 Fe\n0.362378 0.897589 0.750310 Fe\n0.862207 0.395817 0.248881 Fe\n0.860579 0.397692 0.751755 Fe\n0.863183 0.898605 0.247743 Fe\n0.862213 0.897556 0.750681 Fe\n0.114399 0.116059 0.476483 O\n0.113191 0.119332 0.977614 O\n0.114943 0.616814 0.477418 O\n0.114729 0.621318 0.981248 O\n0.615159 0.116998 0.477625 O\n0.614573 0.118731 0.978206 O\n0.614748 0.617672 0.477929 O\n0.614485 0.616732 0.974999 O\n0.141304 0.389034 0.026173 O\n0.137159 0.382519 0.521783 O\n0.136776 0.883620 0.026423 O\n0.137080 0.882789 0.521204 O\n0.636786 0.383314 0.019856 O\n0.637214 0.383302 0.522334 O\n0.640831 0.887535 0.025146 O\n0.637668 0.883765 0.522061 O\n0.364790 0.110233 0.477582 O\n0.365047 0.110472 0.977853 O\n0.365024 0.610657 0.477405 O\n0.363997 0.609527 0.979129 O\n0.865554 0.111103 0.477773 O\n0.863126 0.107011 0.979915 O\n0.865064 0.610959 0.477741 O\n0.860183 0.604228 0.974426 O\n0.387605 0.393452 0.026242 O\n0.387174 0.388064 0.521224 O\n0.386483 0.888472 0.021947 O\n0.387848 0.888622 0.522078 O\n0.886738 0.386570 0.020571 O\n0.887228 0.388738 0.521864 O\n0.891019 0.890130 0.029353 O\n0.886859 0.888700 0.521041 O\n0.094743 0.117786 0.140101 O\n0.091212 0.114832 0.639740 O\n0.100556 0.617545 0.139311 O\n0.090626 0.614247 0.639660 O\n0.602487 0.114478 0.140124 O\n0.591516 0.115481 0.639728 O\n0.597094 0.616626 0.139430 O\n0.590901 0.614035 0.640776 O\n0.450029 0.385372 0.359246 O\n0.461748 0.386165 0.860363 O\n0.449868 0.885043 0.359965 O\n0.452101 0.884486 0.860667 O\n0.951283 0.384350 0.359905 O\n0.955256 0.384939 0.861290 O\n0.949809 0.883540 0.358306 O\n0.953051 0.885050 0.861262 O\n0.345973 0.272486 0.140439 O\n0.342037 0.274732 0.639728 O\n0.343498 0.771630 0.139634 O\n0.340778 0.775242 0.639481 O\n0.841331 0.272130 0.138914 O\n0.838963 0.276020 0.640307 O\n0.856347 0.771765 0.140267 O\n0.840947 0.775288 0.639796 O\n0.198653 0.222216 0.358879 O\n0.204666 0.226941 0.860976 O\n0.201447 0.725972 0.359693 O\n0.201746 0.725052 0.860739 O\n0.701001 0.225782 0.360070 O\n0.702897 0.227868 0.860769 O\n0.697822 0.723932 0.359540 O\n0.704646 0.727427 0.860977 O\n0.421895 0.066981 0.250677 O\n0.419912 0.069365 0.750374 O\n0.413384 0.569570 0.244188 O\n0.418602 0.569221 0.749504 O\n0.912138 0.068870 0.243921 O\n0.919696 0.069357 0.750643 O\n0.921846 0.567211 0.249284 O\n0.918848 0.568108 0.750319 O\n0.169884 0.432216 0.250309 O\n0.171042 0.430728 0.750707 O\n0.163967 0.926126 0.244623 O\n0.169109 0.931239 0.750132 O\n0.669669 0.431928 0.249700 O\n0.668523 0.430751 0.756182 O\n0.671112 0.930088 0.250063 O\n0.669230 0.932142 0.749998 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sm",
"density": 6.056009131870944,
"density_atomic": 0.06948728985298222,
"volume": 2072.321431799515,
"volume_molar": 8.666535668237097,
"formula_full": "La28 Sm4 Fe32 O80",
"formula_reduced": "La7Sm(Fe2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -1213.84872288,
"energy_per_atom": -8.42950502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.69672288,
"band_gap": 0.8200000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 128.0046588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.640000Z",
"spacegroup": 1
},
{
"id": "mp-602511",
"created_at": "2022-09-04T14:46:05.489134Z",
"structure_string": "Cr24 H64 N16 O80\n1.0\n9.434164 0.000000 0.000000\n0.000000 11.398568 0.000000\n0.000000 0.000000 19.224087\nCr H N O\n24 64 16 80\ndirect\n0.002827 0.804933 0.476936 Cr\n0.798068 0.630155 0.113677 Cr\n0.997173 0.195067 0.523064 Cr\n0.991283 0.001695 0.267046 Cr\n0.991283 0.501695 0.232954 Cr\n0.491283 0.998305 0.232954 Cr\n0.002827 0.304933 0.023064 Cr\n0.502827 0.195067 0.023064 Cr\n0.502827 0.695067 0.476936 Cr\n0.701932 0.130155 0.886323 Cr\n0.497173 0.804933 0.976936 Cr\n0.701932 0.630155 0.613677 Cr\n0.508717 0.001695 0.767046 Cr\n0.008717 0.998305 0.732954 Cr\n0.201932 0.869845 0.613677 Cr\n0.008717 0.498305 0.767046 Cr\n0.201932 0.369845 0.886323 Cr\n0.298068 0.869845 0.113677 Cr\n0.997173 0.695067 0.976936 Cr\n0.491283 0.498305 0.267046 Cr\n0.497173 0.304933 0.523064 Cr\n0.508717 0.501695 0.732954 Cr\n0.798068 0.130155 0.386323 Cr\n0.298068 0.369845 0.386323 Cr\n0.287585 0.062006 0.458295 H\n0.699867 0.213940 0.692177 H\n0.854630 0.775017 0.782272 H\n0.208943 0.040648 0.871172 H\n0.212415 0.562006 0.541705 H\n0.761916 0.854537 0.329321 H\n0.403418 0.464058 0.076592 H\n0.596582 0.035942 0.576592 H\n0.291057 0.040648 0.371172 H\n0.712415 0.437994 0.958295 H\n0.300133 0.286060 0.192177 H\n0.596582 0.535942 0.923408 H\n0.738084 0.854537 0.829321 H\n0.073295 0.109059 0.911225 H\n0.926705 0.890941 0.088775 H\n0.708943 0.459352 0.871172 H\n0.426705 0.109059 0.411225 H\n0.787585 0.937994 0.041705 H\n0.800133 0.213940 0.192177 H\n0.073295 0.609059 0.588775 H\n0.926705 0.390941 0.411225 H\n0.761916 0.354537 0.170679 H\n0.645370 0.275017 0.217728 H\n0.287585 0.562006 0.041705 H\n0.238084 0.145463 0.670679 H\n0.800133 0.713940 0.307823 H\n0.828100 0.243340 0.633324 H\n0.096582 0.464058 0.576592 H\n0.096582 0.964058 0.923408 H\n0.671900 0.743340 0.366676 H\n0.261916 0.145463 0.170679 H\n0.212415 0.062006 0.958295 H\n0.328100 0.256660 0.633324 H\n0.903418 0.535942 0.423408 H\n0.354630 0.224983 0.717728 H\n0.787585 0.437994 0.458295 H\n0.171900 0.256660 0.133324 H\n0.671900 0.243340 0.133324 H\n0.261916 0.645463 0.329321 H\n0.645370 0.775017 0.282272 H\n0.328100 0.756660 0.866676 H\n0.903418 0.035942 0.076592 H\n0.199867 0.786060 0.807823 H\n0.208943 0.540648 0.628828 H\n0.854630 0.275017 0.717728 H\n0.199867 0.286060 0.692177 H\n0.291057 0.540648 0.128828 H\n0.573295 0.890941 0.588775 H\n0.300133 0.786060 0.307823 H\n0.145370 0.724983 0.282272 H\n0.791057 0.459352 0.371172 H\n0.238084 0.645463 0.829321 H\n0.708943 0.959352 0.628828 H\n0.573295 0.390941 0.911225 H\n0.354630 0.724983 0.782272 H\n0.171900 0.756660 0.366676 H\n0.145370 0.224983 0.217728 H\n0.426705 0.609059 0.088775 H\n0.712415 0.937994 0.541705 H\n0.828100 0.743340 0.866676 H\n0.791057 0.959352 0.128828 H\n0.738084 0.354537 0.670679 H\n0.699867 0.713940 0.807823 H\n0.403418 0.964058 0.423408 H\n0.147995 0.043749 0.916000 N\n0.720045 0.271798 0.178552 N\n0.779955 0.271798 0.678552 N\n0.647995 0.956251 0.584000 N\n0.647995 0.456251 0.916000 N\n0.779955 0.771798 0.821448 N\n0.279955 0.228202 0.678552 N\n0.147995 0.543749 0.584000 N\n0.279955 0.728202 0.821448 N\n0.220045 0.728202 0.321448 N\n0.720045 0.771798 0.321448 N\n0.220045 0.228202 0.178552 N\n0.352005 0.543749 0.084000 N\n0.852005 0.956251 0.084000 N\n0.852005 0.456251 0.416000 N\n0.352005 0.043749 0.416000 N\n0.474278 0.629113 0.235330 O\n0.673784 0.582441 0.064470 O\n0.766356 0.724404 0.666417 O\n0.025722 0.129113 0.764670 O\n0.600402 0.606303 0.431677 O\n0.866569 0.511513 0.160459 O\n0.012105 0.174621 0.057936 O\n0.100402 0.893697 0.431677 O\n0.953103 0.100933 0.208560 O\n0.929317 0.200973 0.434323 O\n0.673784 0.082441 0.435530 O\n0.326216 0.417559 0.935530 O\n0.733644 0.724404 0.166417 O\n0.974278 0.870887 0.235330 O\n0.133431 0.488487 0.839541 O\n0.429317 0.299027 0.434323 O\n0.399598 0.393697 0.568323 O\n0.173784 0.417559 0.435530 O\n0.546897 0.600933 0.791440 O\n0.525722 0.370887 0.764670 O\n0.974278 0.370887 0.264670 O\n0.652313 0.978775 0.205540 O\n0.899598 0.106303 0.568323 O\n0.766356 0.224404 0.833583 O\n0.899598 0.606303 0.931677 O\n0.070683 0.299027 0.934323 O\n0.173784 0.917559 0.064470 O\n0.266356 0.275596 0.833583 O\n0.546897 0.100933 0.708560 O\n0.152313 0.021225 0.294460 O\n0.987895 0.825379 0.942064 O\n0.525722 0.870887 0.735330 O\n0.660394 0.849862 0.978623 O\n0.366569 0.988487 0.160459 O\n0.652313 0.478775 0.294460 O\n0.326216 0.917559 0.564470 O\n0.839606 0.349862 0.021377 O\n0.046897 0.899067 0.791440 O\n0.152313 0.521225 0.205540 O\n0.012105 0.674621 0.442064 O\n0.366569 0.488487 0.339541 O\n0.570683 0.700973 0.565677 O\n0.733644 0.224404 0.333583 O\n0.025722 0.629113 0.735330 O\n0.660394 0.349862 0.521377 O\n0.233644 0.275596 0.333583 O\n0.160394 0.650138 0.978623 O\n0.160394 0.150138 0.521377 O\n0.453103 0.899067 0.291440 O\n0.100402 0.393697 0.068323 O\n0.133431 0.988487 0.660459 O\n0.266356 0.775596 0.666417 O\n0.570683 0.200973 0.934323 O\n0.453103 0.399067 0.208560 O\n0.487895 0.174621 0.557936 O\n0.847687 0.478775 0.794460 O\n0.826216 0.082441 0.935530 O\n0.826216 0.582441 0.564470 O\n0.839606 0.849862 0.478623 O\n0.070683 0.799027 0.565677 O\n0.474278 0.129113 0.264670 O\n0.847687 0.978775 0.705540 O\n0.399598 0.893697 0.931677 O\n0.512105 0.825379 0.442064 O\n0.929317 0.700973 0.065677 O\n0.600402 0.106303 0.068323 O\n0.046897 0.399067 0.708560 O\n0.512105 0.325379 0.057936 O\n0.633431 0.011513 0.839541 O\n0.953103 0.600933 0.291440 O\n0.429317 0.799027 0.065677 O\n0.633431 0.511513 0.660459 O\n0.347687 0.521225 0.705540 O\n0.866569 0.011513 0.339541 O\n0.347687 0.021225 0.794460 O\n0.487895 0.674621 0.942064 O\n0.987895 0.325379 0.557936 O\n0.233644 0.775596 0.166417 O\n0.339606 0.150138 0.021377 O\n0.339606 0.650138 0.478623 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Cr",
"H",
"N",
"O"
],
"chemical_system": "Cr-H-N-O",
"density": 2.262326942577528,
"density_atomic": 0.08900581551454931,
"volume": 2067.2806483068794,
"volume_molar": 6.766008181808742,
"formula_full": "Cr24 H64 N16 O80",
"formula_reduced": "Cr3H8(NO5)2",
"formula_anonymous": "A2B3C8D10",
"energy": -1195.88244121,
"energy_per_atom": -6.499361093532609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1087.17044121,
"band_gap": 2.025,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.874000Z",
"spacegroup": 61
},
{
"id": "mp-1210344",
"created_at": "2022-09-04T14:43:14.841811Z",
"structure_string": "Sm4 H52 C32 N24 O52\n1.0\n0.000000 -7.034282 0.000000\n-16.071045 0.000000 3.403590\n0.005115 0.000000 -14.624053\nSm H C N O\n4 52 32 24 52\ndirect\n0.638095 0.178050 0.792051 Sm\n0.361905 0.821950 0.207949 Sm\n0.138095 0.821950 0.707949 Sm\n0.861905 0.178050 0.292051 Sm\n0.354321 0.726435 0.365862 H\n0.645679 0.273565 0.634138 H\n0.854321 0.273565 0.134138 H\n0.145679 0.726435 0.865862 H\n0.568679 0.794190 0.724265 H\n0.431321 0.205810 0.275735 H\n0.068679 0.205810 0.775735 H\n0.931321 0.794190 0.224265 H\n0.479340 0.718436 0.912587 H\n0.520660 0.281564 0.087413 H\n0.979340 0.281564 0.587413 H\n0.020660 0.718436 0.412587 H\n0.936340 0.764743 0.874631 H\n0.063660 0.235257 0.125369 H\n0.436340 0.235257 0.625369 H\n0.563660 0.764743 0.374631 H\n0.358595 0.649396 0.949731 H\n0.641405 0.350604 0.050269 H\n0.858595 0.350604 0.550269 H\n0.141405 0.649396 0.449731 H\n0.519286 0.825403 0.829460 H\n0.480714 0.174597 0.170540 H\n0.019286 0.174597 0.670540 H\n0.980714 0.825403 0.329460 H\n0.848305 0.679108 0.707058 H\n0.151695 0.320892 0.292942 H\n0.348305 0.320892 0.792942 H\n0.651695 0.679108 0.207058 H\n0.792065 0.710623 0.616352 H\n0.207935 0.289377 0.383648 H\n0.292065 0.289377 0.883648 H\n0.707935 0.710623 0.116352 H\n0.871333 0.394601 0.703555 H\n0.128667 0.605399 0.296445 H\n0.371333 0.605399 0.796445 H\n0.628667 0.394601 0.203555 H\n0.758416 0.503238 0.514835 H\n0.241584 0.496762 0.485165 H\n0.258416 0.496762 0.985165 H\n0.741584 0.503238 0.014835 H\n0.751798 0.986047 0.924697 H\n0.248202 0.013953 0.075303 H\n0.251798 0.013953 0.575303 H\n0.748202 0.986047 0.424697 H\n0.360435 0.843446 0.530095 H\n0.639565 0.156554 0.469905 H\n0.860435 0.156554 0.969905 H\n0.139565 0.843446 0.030095 H\n0.933259 0.242797 0.952563 H\n0.066741 0.757203 0.047437 H\n0.433259 0.757203 0.547437 H\n0.566741 0.242797 0.452563 H\n0.843294 0.550558 0.876118 C\n0.156706 0.449442 0.123882 C\n0.343294 0.449442 0.623882 C\n0.656706 0.550558 0.376118 C\n0.883678 0.859879 0.512532 C\n0.116322 0.140121 0.487468 C\n0.383678 0.140121 0.987468 C\n0.616322 0.859879 0.012532 C\n0.796291 0.976288 0.740617 C\n0.203709 0.023712 0.259383 C\n0.296291 0.023712 0.759383 C\n0.703709 0.976288 0.240617 C\n0.825376 0.603726 0.970612 C\n0.174624 0.396274 0.029388 C\n0.325376 0.396274 0.529388 C\n0.674624 0.603726 0.470612 C\n0.755054 0.395805 0.890313 C\n0.244946 0.604195 0.109687 C\n0.255054 0.604195 0.609687 C\n0.744946 0.395805 0.390313 C\n0.822393 0.464181 0.845677 C\n0.177607 0.535819 0.154323 C\n0.322393 0.535819 0.654323 C\n0.677607 0.464181 0.345677 C\n0.804906 0.944385 0.553507 C\n0.195094 0.055615 0.446493 C\n0.304907 0.055615 0.946493 C\n0.695094 0.944385 0.053507 C\n0.774653 0.991720 0.643702 C\n0.225347 0.008280 0.356298 C\n0.274653 0.008280 0.856298 C\n0.725347 0.991720 0.143702 C\n0.906864 0.521654 0.726979 N\n0.093136 0.478346 0.273021 N\n0.406864 0.478346 0.773021 N\n0.593136 0.521654 0.226979 N\n0.893018 0.582877 0.800537 N\n0.106982 0.417123 0.199463 N\n0.393018 0.417123 0.699463 N\n0.606982 0.582877 0.300537 N\n0.189171 0.930529 0.954310 N\n0.810829 0.069471 0.045690 N\n0.689171 0.069471 0.545690 N\n0.310829 0.930529 0.454310 N\n0.865858 0.450602 0.754026 N\n0.134142 0.549398 0.245974 N\n0.365858 0.549398 0.745974 N\n0.634142 0.450602 0.254026 N\n0.752023 0.995683 0.997042 N\n0.247977 0.004317 0.002958 N\n0.252023 0.004317 0.502958 N\n0.747977 0.995683 0.497042 N\n0.203850 0.933180 0.865463 N\n0.796150 0.066820 0.134537 N\n0.703850 0.066820 0.634537 N\n0.296150 0.933180 0.365463 N\n0.738732 0.324256 0.839125 O\n0.261268 0.675744 0.160875 O\n0.238732 0.675744 0.660875 O\n0.761268 0.324256 0.339125 O\n0.862694 0.679541 0.987360 O\n0.137306 0.320459 0.012640 O\n0.362694 0.320459 0.512640 O\n0.637306 0.679541 0.487360 O\n0.651816 0.830729 0.927173 O\n0.348184 0.169271 0.072827 O\n0.151816 0.169271 0.572827 O\n0.848184 0.830729 0.427173 O\n0.439218 0.767097 0.345514 O\n0.560782 0.232903 0.654486 O\n0.939218 0.232903 0.154486 O\n0.060782 0.767097 0.845514 O\n0.865400 0.908666 0.753270 O\n0.134600 0.091334 0.246730 O\n0.365400 0.091334 0.746730 O\n0.634600 0.908666 0.253270 O\n0.716739 0.415456 0.977749 O\n0.283261 0.584544 0.022251 O\n0.216739 0.584544 0.522251 O\n0.783261 0.415456 0.477749 O\n0.238175 0.965315 0.693089 O\n0.761825 0.034685 0.306911 O\n0.738175 0.034685 0.806911 O\n0.261825 0.965315 0.193089 O\n0.732381 0.567690 0.538292 O\n0.267619 0.432310 0.461708 O\n0.232381 0.432310 0.961708 O\n0.767619 0.567690 0.038292 O\n0.376883 0.677269 0.895902 O\n0.623117 0.322731 0.104098 O\n0.876883 0.322731 0.604098 O\n0.123117 0.677269 0.395902 O\n0.983220 0.824250 0.564726 O\n0.016780 0.175750 0.435274 O\n0.483220 0.175750 0.935274 O\n0.516780 0.824250 0.064726 O\n0.831593 0.729570 0.681863 O\n0.168407 0.270430 0.318137 O\n0.331593 0.270430 0.818137 O\n0.668407 0.729570 0.181863 O\n0.463381 0.816259 0.765848 O\n0.536619 0.183741 0.234152 O\n0.963381 0.183741 0.734152 O\n0.036619 0.816259 0.265848 O\n0.382895 0.811350 0.579121 O\n0.617105 0.188650 0.420879 O\n0.882895 0.188650 0.920879 O\n0.117105 0.811350 0.079121 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Sm",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sm",
"density": 2.2162517266495603,
"density_atomic": 0.09920747017921468,
"volume": 1653.1013209362156,
"volume_molar": 6.070249295865748,
"formula_full": "Sm4 H52 C32 N24 O52",
"formula_reduced": "SmH13C8N6O13",
"formula_anonymous": "AB6C8D13E13",
"energy": -1131.94872887,
"energy_per_atom": -6.90212639554878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1087.56072887,
"band_gap": 3.3989000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.503000Z",
"spacegroup": 14
},
{
"id": "mp-1076895",
"created_at": "2022-09-04T14:41:00.904723Z",
"structure_string": "K20 Na12 Ta8 Nb24 O80\n1.0\n-0.017127 0.014424 11.524976\n11.559570 -0.021473 -0.016495\n-5.801407 15.791696 -5.734123\nK Na Ta Nb O\n20 12 8 24 80\ndirect\n0.305125 0.061972 0.122897 K\n0.310684 0.563434 0.116231 K\n0.796151 0.062077 0.108942 K\n0.811881 0.561978 0.122688 K\n0.812135 0.570255 0.622852 K\n0.200997 0.934943 0.387867 K\n0.190946 0.928611 0.878082 K\n0.691317 0.443580 0.383059 K\n0.684714 0.424831 0.879355 K\n0.694805 0.938037 0.379706 K\n0.688876 0.920979 0.875221 K\n0.044378 0.296252 0.113260 K\n0.063389 0.797263 0.117364 K\n0.555657 0.312796 0.121304 K\n0.561388 0.808526 0.122557 K\n0.438055 0.193268 0.380920 K\n0.452583 0.699757 0.389660 K\n0.445207 0.704624 0.890088 K\n0.947353 0.692001 0.379786 K\n0.936615 0.692361 0.875713 K\n0.296984 0.076144 0.603979 Na\n0.303974 0.569094 0.602941 Na\n0.801897 0.066193 0.598787 Na\n0.202953 0.441223 0.402809 Na\n0.198232 0.432515 0.896321 Na\n0.050085 0.281062 0.605844 Na\n0.058416 0.793853 0.608627 Na\n0.554154 0.292649 0.604294 Na\n0.556063 0.789499 0.608830 Na\n0.443276 0.210412 0.896562 Na\n0.954621 0.214117 0.404566 Na\n0.944722 0.211961 0.898567 Na\n0.998199 0.997673 0.999692 Ta\n0.998677 0.495877 0.999847 Ta\n0.498314 0.000725 0.999210 Ta\n0.507281 0.004292 0.507128 Ta\n0.498995 0.498694 0.998079 Ta\n0.247240 0.248127 0.999135 Ta\n0.249725 0.747541 0.999426 Ta\n0.750894 0.747634 0.001084 Ta\n0.004321 0.000493 0.501598 Nb\n0.007542 0.503367 0.504828 Nb\n0.506659 0.502139 0.503467 Nb\n0.254164 0.254982 0.503427 Nb\n0.257501 0.752109 0.504947 Nb\n0.744510 0.246436 0.997309 Nb\n0.756870 0.251256 0.501393 Nb\n0.759011 0.751770 0.503997 Nb\n0.098529 0.090563 0.253817 Nb\n0.085578 0.088319 0.747514 Nb\n0.146196 0.582112 0.254358 Nb\n0.141646 0.566144 0.749617 Nb\n0.627613 0.111962 0.251313 Nb\n0.582195 0.082036 0.745578 Nb\n0.615850 0.612298 0.251932 Nb\n0.590859 0.575270 0.746784 Nb\n0.350502 0.405350 0.253222 Nb\n0.345598 0.424629 0.747145 Nb\n0.374623 0.889711 0.254041 Nb\n0.372399 0.928131 0.746445 Nb\n0.870937 0.390500 0.252075 Nb\n0.866611 0.389926 0.747923 Nb\n0.898921 0.928162 0.253401 Nb\n0.875361 0.937445 0.748033 Nb\n0.127117 0.128507 0.503115 O\n0.119001 0.118794 0.994822 O\n0.132426 0.625919 0.501884 O\n0.120975 0.615332 0.987448 O\n0.626892 0.125108 0.501901 O\n0.611315 0.117681 0.988146 O\n0.631305 0.630939 0.505891 O\n0.625769 0.623797 0.999357 O\n0.121743 0.367581 0.994508 O\n0.134061 0.379571 0.508518 O\n0.121517 0.869073 0.994964 O\n0.139382 0.881455 0.514415 O\n0.614927 0.372487 0.995046 O\n0.632477 0.379306 0.510889 O\n0.624439 0.873923 0.999553 O\n0.637588 0.889905 0.519292 O\n0.380366 0.125696 0.503714 O\n0.368111 0.121859 0.991275 O\n0.378861 0.623126 0.501942 O\n0.368557 0.621056 0.992857 O\n0.876375 0.122508 0.492989 O\n0.871569 0.112903 0.988086 O\n0.882382 0.628499 0.502964 O\n0.875105 0.619567 0.996323 O\n0.368206 0.370282 0.994073 O\n0.379092 0.377991 0.507429 O\n0.371687 0.874970 0.998330 O\n0.389995 0.884430 0.515564 O\n0.875196 0.372914 0.998400 O\n0.888168 0.378735 0.513357 O\n0.871061 0.867424 0.991286 O\n0.885096 0.880877 0.507424 O\n0.052542 0.056439 0.123495 O\n0.061068 0.091004 0.636477 O\n0.073711 0.556986 0.125638 O\n0.092689 0.591516 0.643842 O\n0.557733 0.069352 0.121025 O\n0.566145 0.099407 0.638872 O\n0.556805 0.563627 0.122079 O\n0.569043 0.581590 0.637152 O\n0.439211 0.434048 0.373158 O\n0.429244 0.436227 0.864750 O\n0.442248 0.932179 0.379427 O\n0.434296 0.920005 0.858060 O\n0.939795 0.426121 0.375236 O\n0.934081 0.410786 0.867925 O\n0.949866 0.928155 0.369058 O\n0.938124 0.920650 0.856791 O\n0.303222 0.310622 0.124604 O\n0.318382 0.305962 0.636825 O\n0.308861 0.805796 0.121576 O\n0.341404 0.797067 0.642622 O\n0.805291 0.303501 0.122894 O\n0.830600 0.282807 0.633836 O\n0.824469 0.816785 0.126742 O\n0.851107 0.809057 0.645352 O\n0.185935 0.189140 0.373350 O\n0.176309 0.185064 0.864647 O\n0.196666 0.689030 0.372843 O\n0.195341 0.688434 0.860659 O\n0.689303 0.199243 0.373888 O\n0.673486 0.182177 0.859113 O\n0.687024 0.694891 0.377183 O\n0.676527 0.674843 0.866812 O\n0.489792 0.006212 0.248515 O\n0.409192 0.098588 0.746714 O\n0.481124 0.513822 0.249574 O\n0.417141 0.576733 0.737495 O\n0.934893 0.107487 0.264518 O\n0.911882 0.108595 0.748845 O\n0.985650 0.508571 0.246781 O\n0.972764 0.517818 0.747444 O\n0.189336 0.416534 0.265224 O\n0.171433 0.393504 0.749966 O\n0.233145 0.980662 0.249283 O\n0.197222 0.954634 0.735840 O\n0.746404 0.505071 0.249937 O\n0.706079 0.445302 0.738245 O\n0.735625 0.986721 0.247614 O\n0.698072 0.953078 0.734865 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 4.748799401101392,
"density_atomic": 0.06846239704584182,
"volume": 2103.3444082242527,
"volume_molar": 8.796275064642607,
"formula_full": "K20 Na12 Ta8 Nb24 O80",
"formula_reduced": "K5Na3Ta2Nb6O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1142.77981638,
"energy_per_atom": -7.935970947083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1087.81981638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0522555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.306000Z",
"spacegroup": 1
}
]
}