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=nsites&page=12163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12161",
"results": [
{
"id": "mp-29292",
"created_at": "2022-09-04T14:47:45.581003Z",
"structure_string": "B80 H104\n1.0\n-6.064986 6.064986 11.886938\n6.064986 -6.064986 11.886938\n6.064986 6.064986 -11.886938\nB H\n80 104\ndirect\n0.576163 0.935240 0.867953 B\n0.067287 0.708209 0.132047 B\n0.458209 0.826163 0.140922 B\n0.685240 0.317287 0.859078 B\n0.958209 0.817287 0.632047 B\n0.567287 0.435240 0.359078 B\n0.076163 0.208209 0.640922 B\n0.185240 0.326163 0.367953 B\n0.632877 0.869056 0.959559 B\n0.909497 0.673317 0.040441 B\n0.423317 0.882876 0.263820 B\n0.619056 0.159497 0.736180 B\n0.923317 0.659497 0.540441 B\n0.409497 0.369056 0.236180 B\n0.132877 0.173317 0.763820 B\n0.119056 0.382876 0.459559 B\n0.528632 0.724735 0.812837 B\n0.911899 0.715795 0.187163 B\n0.465795 0.778632 0.303896 B\n0.474735 0.161899 0.696104 B\n0.965795 0.661899 0.687163 B\n0.411899 0.224735 0.196104 B\n0.028632 0.215795 0.803896 B\n0.974735 0.278632 0.312837 B\n0.350068 0.726051 0.693798 B\n0.032253 0.656270 0.306202 B\n0.406270 0.600068 0.124017 B\n0.476051 0.282253 0.875983 B\n0.906270 0.782253 0.806202 B\n0.532253 0.226051 0.375983 B\n0.850068 0.156270 0.624017 B\n0.976051 0.100068 0.193798 B\n0.310686 0.872198 0.746032 B\n0.126166 0.564654 0.253968 B\n0.314654 0.560686 0.938488 B\n0.622198 0.376166 0.061512 B\n0.814654 0.876166 0.753968 B\n0.626166 0.372198 0.561512 B\n0.810686 0.064654 0.438488 B\n0.122198 0.060686 0.246032 B\n0.398861 0.936600 0.750302 B\n0.186297 0.648559 0.249698 B\n0.398559 0.648861 0.962262 B\n0.686600 0.436297 0.037738 B\n0.898559 0.936297 0.749698 B\n0.686297 0.436600 0.537738 B\n0.898861 0.148559 0.462262 B\n0.186600 0.148861 0.250302 B\n0.587546 0.776146 0.775239 B\n0.000907 0.812306 0.224761 B\n0.562306 0.837546 0.311399 B\n0.526146 0.250907 0.688601 B\n0.062306 0.750907 0.724761 B\n0.500907 0.276146 0.188601 B\n0.087546 0.312306 0.811399 B\n0.026146 0.337546 0.275239 B\n0.433556 0.690971 0.631875 B\n0.059096 0.801681 0.368125 B\n0.551681 0.683556 0.242584 B\n0.440971 0.309096 0.757416 B\n0.051681 0.809096 0.868125 B\n0.559096 0.190971 0.257416 B\n0.933556 0.301681 0.742584 B\n0.940971 0.183556 0.131875 B\n0.315052 0.777929 0.592806 B\n0.185124 0.722246 0.407194 B\n0.472246 0.565052 0.037122 B\n0.527929 0.435124 0.962878 B\n0.972246 0.935124 0.907194 B\n0.685124 0.277929 0.462878 B\n0.815052 0.222246 0.537122 B\n0.027929 0.065052 0.092806 B\n0.463559 0.822690 0.666044 B\n0.156645 0.797514 0.333956 B\n0.547514 0.713559 0.140869 B\n0.572690 0.406645 0.859131 B\n0.047514 0.906645 0.833956 B\n0.656645 0.322690 0.359131 B\n0.963559 0.297514 0.640869 B\n0.072690 0.213559 0.166044 B\n0.586861 0.971522 0.985291 H\n0.986231 0.601570 0.014709 H\n0.351570 0.836861 0.115339 H\n0.721522 0.236231 0.884661 H\n0.851570 0.736231 0.514709 H\n0.486231 0.471522 0.384661 H\n0.086861 0.101570 0.615339 H\n0.221522 0.336861 0.485291 H\n0.552969 0.826115 0.946315 H\n0.879800 0.606654 0.053685 H\n0.356654 0.802969 0.226854 H\n0.576115 0.129800 0.773146 H\n0.856654 0.629800 0.553685 H\n0.379800 0.326115 0.273146 H\n0.052969 0.106654 0.726854 H\n0.076115 0.302969 0.446315 H\n0.368338 0.827071 0.823275 H\n0.003795 0.545063 0.176725 H\n0.295063 0.618338 0.041267 H\n0.577071 0.253795 0.958733 H\n0.795063 0.753795 0.676725 H\n0.503795 0.327071 0.458733 H\n0.868338 0.045063 0.541267 H\n0.077071 0.118338 0.323275 H\n0.403056 0.972137 0.862772 H\n0.109364 0.540284 0.137228 H\n0.290284 0.653056 0.930920 H\n0.722137 0.359364 0.069080 H\n0.790284 0.859364 0.637228 H\n0.609364 0.472137 0.569080 H\n0.903056 0.040284 0.430920 H\n0.222137 0.153056 0.362772 H\n0.643207 0.016506 0.925391 H\n0.091116 0.717816 0.074609 H\n0.467816 0.893207 0.126701 H\n0.766506 0.341116 0.873299 H\n0.967816 0.841116 0.574609 H\n0.591116 0.516506 0.373299 H\n0.143207 0.217816 0.626701 H\n0.266506 0.393207 0.425391 H\n0.731778 0.901243 0.080255 H\n0.820987 0.651522 0.919745 H\n0.401522 0.981778 0.330535 H\n0.651243 0.070987 0.669465 H\n0.901522 0.570987 0.419745 H\n0.661941 0.733275 0.754903 H\n0.320987 0.401243 0.169465 H\n0.151243 0.481778 0.580255 H\n0.559526 0.647482 0.828515 H\n0.818967 0.731011 0.171485 H\n0.481011 0.809526 0.412044 H\n0.397482 0.068967 0.587956 H\n0.981011 0.568967 0.671485 H\n0.318967 0.147482 0.087956 H\n0.059526 0.231011 0.912044 H\n0.897482 0.309526 0.328515 H\n0.285198 0.649703 0.646425 H\n0.003278 0.638773 0.353575 H\n0.388773 0.535198 0.135495 H\n0.399703 0.253278 0.864505 H\n0.888773 0.753278 0.853575 H\n0.503278 0.149703 0.364505 H\n0.785198 0.138773 0.635495 H\n0.899703 0.035198 0.146425 H\n0.226747 0.908251 0.748490 H\n0.159761 0.478257 0.251510 H\n0.228257 0.476747 0.818495 H\n0.658251 0.409761 0.181505 H\n0.728257 0.909761 0.751510 H\n0.659761 0.408251 0.681505 H\n0.726747 0.978257 0.318495 H\n0.158251 0.976747 0.248490 H\n0.369370 0.019114 0.744136 H\n0.274978 0.625233 0.255864 H\n0.375233 0.619370 0.850256 H\n0.769114 0.524978 0.149744 H\n0.875233 0.024978 0.755864 H\n0.774978 0.519114 0.649744 H\n0.869370 0.125233 0.350256 H\n0.269114 0.119370 0.244136 H\n0.076855 0.217373 0.089814 H\n0.967373 0.377558 0.640517 H\n0.737041 0.326855 0.359483 H\n0.127558 0.987041 0.910186 H\n0.576855 0.487041 0.859483 H\n0.627558 0.717373 0.140517 H\n0.237041 0.877558 0.410186 H\n0.467373 0.826855 0.589814 H\n0.833605 0.161611 0.026141 H\n0.911611 0.385471 0.828007 H\n0.557464 0.083605 0.171993 H\n0.135471 0.807464 0.973859 H\n0.333605 0.307464 0.671993 H\n0.635471 0.661611 0.328007 H\n0.057464 0.885471 0.473859 H\n0.411611 0.583605 0.526141 H\n0.983275 0.411941 0.254903 H\n0.161941 0.407038 0.928666 H\n0.478372 0.233275 0.071334 H\n0.157038 0.728372 0.745097 H\n0.483275 0.228372 0.571334 H\n0.657038 0.911941 0.428666 H\n0.978372 0.907038 0.245097 H\n0.231778 0.151522 0.830535 H\n",
"nsites": 184,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.9206604319943807,
"density_atomic": 0.10520302526211021,
"volume": 1748.999133262275,
"volume_molar": 5.7243037878388146,
"formula_full": "B80 H104",
"formula_reduced": "B10H13",
"formula_anonymous": "A10B13",
"energy": -920.80085416,
"energy_per_atom": -5.004352468260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -902.18485416,
"band_gap": 3.3318000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.797000Z",
"spacegroup": 110
},
{
"id": "mp-1196572",
"created_at": "2022-09-04T14:47:13.696786Z",
"structure_string": "K4 Y4 H56 C48 O72\n1.0\n8.364172 0.000000 -0.070200\n-0.014452 -0.000000 12.110948\n4.182086 -18.971483 -0.035099\nK Y H C O\n4 4 56 48 72\ndirect\n0.059557 0.750000 0.880886 K\n0.940443 0.250000 0.119114 K\n0.439867 0.750000 0.120266 K\n0.560133 0.250000 0.879734 K\n0.174614 0.750000 0.650773 Y\n0.825386 0.250000 0.349227 Y\n0.323176 0.750000 0.353649 Y\n0.676824 0.250000 0.646351 Y\n0.248719 0.874790 0.000116 H\n0.751165 0.625210 0.000116 H\n0.751281 0.125210 0.999884 H\n0.248835 0.374790 0.999884 H\n0.747357 0.888420 0.001733 H\n0.250910 0.611580 0.001733 H\n0.252643 0.111580 0.998267 H\n0.749090 0.388420 0.998267 H\n0.941359 0.895180 0.754520 H\n0.304121 0.604820 0.754520 H\n0.058641 0.104820 0.245480 H\n0.695879 0.395180 0.245480 H\n0.121726 0.942042 0.751002 H\n0.127272 0.557958 0.751002 H\n0.878274 0.057958 0.248998 H\n0.872728 0.442042 0.248998 H\n0.830299 0.652312 0.668520 H\n0.501181 0.847688 0.668520 H\n0.169701 0.347688 0.331480 H\n0.498819 0.152312 0.331480 H\n0.868372 0.658570 0.747058 H\n0.384570 0.841430 0.747058 H\n0.131628 0.341430 0.252942 H\n0.615430 0.158570 0.252942 H\n0.039560 0.955203 0.591045 H\n0.369395 0.544797 0.591045 H\n0.960440 0.044797 0.408955 H\n0.630605 0.455203 0.408955 H\n0.877318 0.881282 0.612301 H\n0.510381 0.618718 0.612301 H\n0.122682 0.118718 0.387699 H\n0.489619 0.381282 0.387699 H\n0.186558 0.605739 0.249732 H\n0.563709 0.894261 0.249732 H\n0.813442 0.394261 0.750267 H\n0.436291 0.105739 0.750267 H\n0.355363 0.552474 0.257244 H\n0.387393 0.947526 0.257244 H\n0.644637 0.447526 0.742756 H\n0.612607 0.052474 0.742756 H\n0.218398 0.859150 0.492046 H\n0.289556 0.640850 0.492046 H\n0.781602 0.140850 0.507954 H\n0.710444 0.359150 0.507954 H\n0.060446 0.871841 0.457164 H\n0.482390 0.628159 0.457164 H\n0.939554 0.128159 0.542836 H\n0.517610 0.371841 0.542836 H\n0.009405 0.860473 0.333462 H\n0.657133 0.639527 0.333462 H\n0.990595 0.139527 0.666538 H\n0.342867 0.360473 0.666538 H\n0.123513 0.857883 0.255410 H\n0.621077 0.642117 0.255410 H\n0.876487 0.142117 0.744590 H\n0.378923 0.357883 0.744590 H\n0.990814 0.637882 0.525200 C\n0.483986 0.862118 0.525200 C\n0.009186 0.362118 0.474800 C\n0.516014 0.137882 0.474800 C\n0.813282 0.621954 0.548328 C\n0.638390 0.878046 0.548328 C\n0.186718 0.378046 0.451672 C\n0.361610 0.121954 0.451672 C\n0.801083 0.612988 0.472976 C\n0.725942 0.887012 0.472976 C\n0.198917 0.387012 0.527024 C\n0.274058 0.112988 0.527024 C\n0.979974 0.633523 0.451015 C\n0.569011 0.866477 0.451015 C\n0.020026 0.366477 0.548985 C\n0.430989 0.133523 0.548985 C\n0.013155 0.884767 0.066887 C\n0.919957 0.615233 0.066887 C\n0.986845 0.115233 0.933113 C\n0.080043 0.384767 0.933113 C\n0.041985 0.883449 0.138926 C\n0.819089 0.616551 0.138926 C\n0.958015 0.116551 0.861074 C\n0.180911 0.383449 0.861074 C\n0.863035 0.899020 0.166911 C\n0.970055 0.600980 0.166911 C\n0.136965 0.100980 0.833089 C\n0.029945 0.399020 0.833089 C\n0.839012 0.892174 0.094291 C\n0.066697 0.607826 0.094291 C\n0.160988 0.107826 0.905709 C\n0.933303 0.392174 0.905709 C\n0.677966 0.616446 0.863322 C\n0.458711 0.883554 0.863322 C\n0.322034 0.383554 0.136678 C\n0.541289 0.116446 0.136678 C\n0.524566 0.600364 0.836200 C\n0.639234 0.899636 0.836200 C\n0.475434 0.399635 0.163800 C\n0.360766 0.100364 0.163800 C\n0.431015 0.608205 0.909921 C\n0.659064 0.891795 0.909921 C\n0.568985 0.391795 0.090079 C\n0.340936 0.108205 0.090079 C\n0.579827 0.616298 0.935571 C\n0.484602 0.883702 0.935571 C\n0.420173 0.383702 0.064429 C\n0.515398 0.116298 0.064429 C\n0.110796 0.650206 0.555902 O\n0.333303 0.849794 0.555902 O\n0.889204 0.349794 0.444098 O\n0.666697 0.150206 0.444098 O\n0.716345 0.620992 0.607862 O\n0.675792 0.879008 0.607862 O\n0.283655 0.379008 0.392138 O\n0.324208 0.120992 0.392138 O\n0.688167 0.596944 0.440125 O\n0.871708 0.903056 0.440125 O\n0.311833 0.403056 0.559875 O\n0.128292 0.096944 0.559875 O\n0.079216 0.645029 0.392854 O\n0.527930 0.854971 0.392854 O\n0.920784 0.354971 0.607146 O\n0.472070 0.145029 0.607146 O\n0.100795 0.876943 0.004100 O\n0.895105 0.623057 0.004100 O\n0.899205 0.123057 0.995900 O\n0.104895 0.376943 0.995900 O\n0.161873 0.868314 0.166587 O\n0.671541 0.631686 0.166587 O\n0.838127 0.131686 0.833413 O\n0.328459 0.368314 0.833413 O\n0.776443 0.912443 0.227236 O\n0.996321 0.587557 0.227236 O\n0.223557 0.087557 0.772764 O\n0.003679 0.412443 0.772764 O\n0.712109 0.888297 0.067042 O\n0.220849 0.611703 0.067042 O\n0.287891 0.111703 0.932958 O\n0.779151 0.388297 0.932958 O\n0.825665 0.631836 0.835602 O\n0.338733 0.868164 0.835602 O\n0.174335 0.368164 0.164398 O\n0.661267 0.131836 0.164398 O\n0.496794 0.586746 0.776426 O\n0.726780 0.913254 0.776426 O\n0.503206 0.413254 0.223574 O\n0.273220 0.086746 0.223574 O\n0.277533 0.611749 0.939005 O\n0.783462 0.888251 0.939005 O\n0.722467 0.388251 0.060995 O\n0.216538 0.111749 0.060995 O\n0.609115 0.625511 0.997614 O\n0.393271 0.874489 0.997614 O\n0.390885 0.374489 0.002386 O\n0.606729 0.125511 0.002386 O\n0.058322 0.873394 0.749878 O\n0.191800 0.626606 0.749878 O\n0.941678 0.126606 0.250122 O\n0.808200 0.373394 0.250122 O\n0.912795 0.676032 0.696418 O\n0.390787 0.823968 0.696418 O\n0.087205 0.323968 0.303582 O\n0.609213 0.176032 0.303582 O\n0.999006 0.881811 0.608847 O\n0.392148 0.618189 0.608847 O\n0.000994 0.118189 0.391153 O\n0.607852 0.381811 0.391153 O\n0.299458 0.623345 0.256206 O\n0.444336 0.876655 0.256206 O\n0.700542 0.376655 0.743794 O\n0.555664 0.123345 0.743794 O\n0.179991 0.857625 0.447000 O\n0.373009 0.642375 0.447000 O\n0.820009 0.142375 0.553000 O\n0.626991 0.357625 0.553000 O\n0.120969 0.848026 0.306831 O\n0.572200 0.651974 0.306831 O\n0.879031 0.151974 0.693169 O\n0.427800 0.348026 0.693169 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"K",
"Y",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Y",
"density": 1.9847195232758092,
"density_atomic": 0.09574581431621595,
"volume": 1921.7550272465216,
"volume_molar": 6.289717000171842,
"formula_full": "K4 Y4 H56 C48 O72",
"formula_reduced": "KYH14(C2O3)6",
"formula_anonymous": "ABC12D14E18",
"energy": -1247.87052101,
"energy_per_atom": -6.78190500548913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1198.40652101,
"band_gap": 2.3063,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.709000Z",
"spacegroup": 15
},
{
"id": "mp-849788",
"created_at": "2022-09-04T14:44:27.829961Z",
"structure_string": "Ni8 P8 H96 O72\n1.0\n7.313428 0.000000 0.000000\n0.000000 11.315761 0.000000\n0.000000 0.000000 18.525265\nNi P H O\n8 8 96 72\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.199556 0.675394 Ni\n0.500000 0.300444 0.175394 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.699556 0.824606 Ni\n0.000000 0.800444 0.324606 Ni\n0.500000 0.113110 0.857662 P\n0.000000 0.206698 0.312959 P\n0.500000 0.293302 0.812959 P\n0.000000 0.386890 0.357662 P\n0.000000 0.613110 0.642338 P\n0.500000 0.706698 0.187041 P\n0.000000 0.793302 0.687041 P\n0.500000 0.886890 0.142338 P\n0.183399 0.994190 0.681894 H\n0.816601 0.994190 0.681894 H\n0.111781 0.051297 0.866835 H\n0.888219 0.051297 0.866835 H\n0.262582 0.077687 0.743954 H\n0.737418 0.077687 0.743954 H\n0.608153 0.085297 0.631674 H\n0.391847 0.085297 0.631674 H\n0.318379 0.094040 0.164046 H\n0.681621 0.094040 0.164046 H\n0.242758 0.127563 0.424444 H\n0.757242 0.127563 0.424444 H\n0.685309 0.124279 0.984949 H\n0.314691 0.124279 0.984949 H\n0.107945 0.126079 0.539618 H\n0.892055 0.126079 0.539618 H\n0.226562 0.150640 0.063346 H\n0.773438 0.150640 0.063346 H\n0.327152 0.207862 0.486571 H\n0.672848 0.207862 0.486571 H\n0.178363 0.198472 0.182061 H\n0.821637 0.198472 0.182061 H\n0.389878 0.208915 0.303934 H\n0.610122 0.208915 0.303934 H\n0.110122 0.291085 0.803934 H\n0.889878 0.291085 0.803934 H\n0.321637 0.301528 0.682061 H\n0.678363 0.301528 0.682061 H\n0.172848 0.292138 0.986571 H\n0.827152 0.292138 0.986571 H\n0.273438 0.349360 0.563346 H\n0.726562 0.349360 0.563346 H\n0.607945 0.373921 0.039618 H\n0.392055 0.373921 0.039618 H\n0.814691 0.375721 0.484949 H\n0.185309 0.375721 0.484949 H\n0.257242 0.372437 0.924444 H\n0.742758 0.372437 0.924444 H\n0.818379 0.405960 0.664046 H\n0.181621 0.405960 0.664046 H\n0.891847 0.414703 0.131674 H\n0.108153 0.414703 0.131674 H\n0.762582 0.422313 0.243954 H\n0.237418 0.422313 0.243954 H\n0.388219 0.448703 0.366835 H\n0.611781 0.448703 0.366835 H\n0.316601 0.505810 0.181894 H\n0.683399 0.505810 0.181894 H\n0.316601 0.494190 0.818106 H\n0.683399 0.494190 0.818106 H\n0.388219 0.551297 0.633165 H\n0.611781 0.551297 0.633165 H\n0.237418 0.577687 0.756046 H\n0.762582 0.577687 0.756046 H\n0.108153 0.585297 0.868326 H\n0.891847 0.585297 0.868326 H\n0.181621 0.594040 0.335954 H\n0.818379 0.594040 0.335954 H\n0.257242 0.627563 0.075556 H\n0.742758 0.627563 0.075556 H\n0.185309 0.624279 0.515051 H\n0.814691 0.624279 0.515051 H\n0.392055 0.626079 0.960382 H\n0.607945 0.626079 0.960382 H\n0.273438 0.650640 0.436654 H\n0.726562 0.650640 0.436654 H\n0.172848 0.707862 0.013429 H\n0.827152 0.707862 0.013429 H\n0.321637 0.698472 0.317939 H\n0.678363 0.698472 0.317939 H\n0.110122 0.708915 0.196066 H\n0.889878 0.708915 0.196066 H\n0.389878 0.791085 0.696066 H\n0.610122 0.791085 0.696066 H\n0.178363 0.801528 0.817939 H\n0.821637 0.801528 0.817939 H\n0.327152 0.792138 0.513429 H\n0.672848 0.792138 0.513429 H\n0.226562 0.849360 0.936654 H\n0.773438 0.849360 0.936654 H\n0.107945 0.873921 0.460382 H\n0.892055 0.873921 0.460382 H\n0.314691 0.875721 0.015051 H\n0.685309 0.875721 0.015051 H\n0.242758 0.872437 0.575556 H\n0.757242 0.872437 0.575556 H\n0.318379 0.905960 0.835954 H\n0.681621 0.905960 0.835954 H\n0.391847 0.914703 0.368326 H\n0.608153 0.914703 0.368326 H\n0.262582 0.922313 0.256046 H\n0.737418 0.922313 0.256046 H\n0.111781 0.948703 0.133165 H\n0.888219 0.948703 0.133165 H\n0.183399 0.005810 0.318106 H\n0.816601 0.005810 0.318106 H\n0.000000 0.022863 0.891817 O\n0.325349 0.053337 0.827258 O\n0.674651 0.053337 0.827258 O\n0.213273 0.079552 0.693000 O\n0.786727 0.079552 0.693000 O\n0.500000 0.082438 0.598932 O\n0.500000 0.117690 0.940389 O\n0.707121 0.124389 0.475331 O\n0.292879 0.124389 0.475331 O\n0.194538 0.138232 0.011494 O\n0.805462 0.138232 0.011494 O\n0.000000 0.127411 0.571897 O\n0.176735 0.144423 0.340042 O\n0.823265 0.144423 0.340042 O\n0.292389 0.179318 0.152588 O\n0.707611 0.179318 0.152588 O\n0.000000 0.219623 0.230286 O\n0.500000 0.248933 0.284295 O\n0.000000 0.251067 0.784295 O\n0.500000 0.280377 0.730286 O\n0.207611 0.320682 0.652588 O\n0.792389 0.320682 0.652588 O\n0.323265 0.355577 0.840042 O\n0.676735 0.355577 0.840042 O\n0.500000 0.372589 0.071897 O\n0.305462 0.361768 0.511494 O\n0.694538 0.361768 0.511494 O\n0.792879 0.375611 0.975331 O\n0.207121 0.375611 0.975331 O\n0.000000 0.382310 0.440389 O\n0.000000 0.417562 0.098932 O\n0.713273 0.420448 0.193000 O\n0.286727 0.420448 0.193000 O\n0.825349 0.446663 0.327258 O\n0.174651 0.446663 0.327258 O\n0.500000 0.477137 0.391817 O\n0.500000 0.522863 0.608183 O\n0.174651 0.553337 0.672742 O\n0.825349 0.553337 0.672742 O\n0.286727 0.579552 0.807000 O\n0.713273 0.579552 0.807000 O\n0.000000 0.582438 0.901068 O\n0.000000 0.617690 0.559611 O\n0.207121 0.624389 0.024669 O\n0.792879 0.624389 0.024669 O\n0.305462 0.638232 0.488506 O\n0.694538 0.638232 0.488506 O\n0.500000 0.627411 0.928103 O\n0.323265 0.644423 0.159958 O\n0.676735 0.644423 0.159958 O\n0.207611 0.679318 0.347412 O\n0.792389 0.679318 0.347412 O\n0.500000 0.719623 0.269714 O\n0.000000 0.748933 0.215705 O\n0.500000 0.751067 0.715705 O\n0.000000 0.780377 0.769714 O\n0.292389 0.820682 0.847412 O\n0.707611 0.820682 0.847412 O\n0.176735 0.855577 0.659958 O\n0.823265 0.855577 0.659958 O\n0.000000 0.872589 0.428103 O\n0.194538 0.861768 0.988506 O\n0.805462 0.861768 0.988506 O\n0.292879 0.875611 0.524669 O\n0.707121 0.875611 0.524669 O\n0.500000 0.882310 0.059611 O\n0.500000 0.917562 0.401068 O\n0.213273 0.920448 0.307000 O\n0.786727 0.920448 0.307000 O\n0.325349 0.946663 0.172742 O\n0.674651 0.946663 0.172742 O\n0.000000 0.977137 0.108183 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-Ni-O-P",
"density": 2.1294912996889988,
"density_atomic": 0.12001862239298407,
"volume": 1533.0954174554506,
"volume_molar": 5.0176719578411335,
"formula_full": "Ni8 P8 H96 O72",
"formula_reduced": "NiP(H4O3)3",
"formula_anonymous": "ABC9D12",
"energy": -1023.51320381,
"energy_per_atom": -5.562571759836957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.72120381,
"band_gap": 4.135400000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8955219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.940000Z",
"spacegroup": 58
},
{
"id": "mp-1205468",
"created_at": "2022-09-04T14:40:57.333654Z",
"structure_string": "Ba8 Nb64 O112\n1.0\n9.584590 -0.000000 0.000000\n0.000000 10.501624 0.000000\n0.000000 0.000000 24.065543\nBa Nb O\n8 64 112\ndirect\n0.006655 0.012199 0.135366 Ba\n0.506655 0.987801 0.364634 Ba\n0.993345 0.487801 0.635366 Ba\n0.493345 0.512199 0.864634 Ba\n0.993345 0.987801 0.864634 Ba\n0.493345 0.012199 0.635366 Ba\n0.006655 0.512199 0.364634 Ba\n0.506655 0.487801 0.135366 Ba\n0.625464 0.075904 0.067074 Nb\n0.125464 0.924096 0.432926 Nb\n0.374536 0.424096 0.567074 Nb\n0.874536 0.575904 0.932926 Nb\n0.374536 0.924096 0.932926 Nb\n0.874536 0.075904 0.567074 Nb\n0.625464 0.575904 0.432926 Nb\n0.125464 0.424096 0.067074 Nb\n0.375763 0.921327 0.066193 Nb\n0.875763 0.078673 0.433807 Nb\n0.624237 0.578673 0.566193 Nb\n0.124237 0.421327 0.933807 Nb\n0.624237 0.078673 0.933807 Nb\n0.124237 0.921327 0.566193 Nb\n0.375763 0.421327 0.433807 Nb\n0.875763 0.578673 0.066193 Nb\n0.376423 0.926426 0.182256 Nb\n0.876423 0.073574 0.317744 Nb\n0.623577 0.573574 0.682256 Nb\n0.123577 0.426426 0.817744 Nb\n0.623577 0.073574 0.817744 Nb\n0.123577 0.926426 0.682256 Nb\n0.376423 0.426426 0.317744 Nb\n0.876423 0.573574 0.182256 Nb\n0.381695 0.161184 0.120380 Nb\n0.881695 0.838816 0.379620 Nb\n0.618305 0.338816 0.620380 Nb\n0.118305 0.661184 0.879620 Nb\n0.618305 0.838816 0.879620 Nb\n0.118305 0.161184 0.620380 Nb\n0.381695 0.661184 0.379620 Nb\n0.881695 0.338816 0.120380 Nb\n0.361739 0.186080 0.253205 Nb\n0.861739 0.813920 0.246795 Nb\n0.638261 0.313920 0.753205 Nb\n0.138261 0.686080 0.746795 Nb\n0.638261 0.813920 0.746795 Nb\n0.138261 0.186080 0.753205 Nb\n0.361739 0.686080 0.246795 Nb\n0.861739 0.313920 0.253205 Nb\n0.116703 0.160922 0.999082 Nb\n0.616703 0.839078 0.500918 Nb\n0.883297 0.339078 0.499082 Nb\n0.383297 0.660922 0.000918 Nb\n0.883297 0.839078 0.000918 Nb\n0.383297 0.160922 0.499082 Nb\n0.116703 0.660922 0.500918 Nb\n0.616703 0.339078 0.999082 Nb\n0.616996 0.835241 0.123794 Nb\n0.116996 0.164759 0.376206 Nb\n0.383004 0.664759 0.623794 Nb\n0.883004 0.335241 0.876206 Nb\n0.383004 0.164759 0.876206 Nb\n0.883004 0.835241 0.623794 Nb\n0.616996 0.335241 0.376206 Nb\n0.116996 0.664759 0.123794 Nb\n0.624060 0.075181 0.182905 Nb\n0.124060 0.924819 0.317095 Nb\n0.375940 0.424819 0.682905 Nb\n0.875940 0.575181 0.817095 Nb\n0.375940 0.924819 0.817095 Nb\n0.875940 0.075181 0.682905 Nb\n0.624060 0.575181 0.317095 Nb\n0.124060 0.424819 0.182905 Nb\n0.492610 0.746763 0.063579 O\n0.992610 0.253237 0.436421 O\n0.507390 0.753237 0.563579 O\n0.007390 0.246763 0.936421 O\n0.507390 0.253237 0.936421 O\n0.007390 0.746763 0.563579 O\n0.492610 0.246763 0.436421 O\n0.992610 0.753237 0.063579 O\n0.750452 0.908840 0.187971 O\n0.250452 0.091160 0.312029 O\n0.249548 0.591160 0.687971 O\n0.749548 0.408840 0.812029 O\n0.249548 0.091160 0.812029 O\n0.749548 0.908840 0.687971 O\n0.750452 0.408840 0.312029 O\n0.250452 0.591160 0.187971 O\n0.490952 0.752578 0.187399 O\n0.990952 0.247422 0.312601 O\n0.509048 0.747422 0.687399 O\n0.009048 0.252578 0.812601 O\n0.509048 0.247422 0.812601 O\n0.009048 0.752578 0.687399 O\n0.490952 0.252578 0.312601 O\n0.990952 0.747422 0.187399 O\n0.756118 0.913627 0.062898 O\n0.256118 0.086373 0.437102 O\n0.243882 0.586373 0.562898 O\n0.743882 0.413627 0.937102 O\n0.243882 0.086373 0.937102 O\n0.743882 0.913627 0.562898 O\n0.756118 0.413627 0.437102 O\n0.256118 0.586373 0.062898 O\n0.239801 0.847448 0.124472 O\n0.739801 0.152552 0.375528 O\n0.760199 0.652552 0.624472 O\n0.260199 0.347448 0.875528 O\n0.760199 0.152552 0.875528 O\n0.260199 0.847448 0.624472 O\n0.239801 0.347448 0.375528 O\n0.739801 0.652552 0.124472 O\n0.755889 0.158086 0.125131 O\n0.255889 0.841914 0.374869 O\n0.244111 0.341914 0.625131 O\n0.744111 0.658086 0.874869 O\n0.244111 0.841914 0.874869 O\n0.744111 0.158086 0.625131 O\n0.755889 0.658086 0.374869 O\n0.255889 0.341914 0.125131 O\n0.487402 0.017457 0.246870 O\n0.987402 0.982543 0.253130 O\n0.512598 0.482543 0.746870 O\n0.012598 0.517457 0.753130 O\n0.512598 0.982543 0.753130 O\n0.012598 0.017457 0.746870 O\n0.487402 0.517457 0.253130 O\n0.987402 0.482543 0.246870 O\n0.493332 0.238189 0.188707 O\n0.993332 0.761811 0.311293 O\n0.506668 0.261811 0.688707 O\n0.006668 0.738189 0.811293 O\n0.506668 0.761811 0.811293 O\n0.006668 0.238189 0.688707 O\n0.493332 0.738189 0.311293 O\n0.993332 0.261811 0.188707 O\n0.754374 0.162645 0.248533 O\n0.254374 0.837355 0.251467 O\n0.245626 0.337355 0.748533 O\n0.745626 0.662645 0.751467 O\n0.245626 0.837355 0.751467 O\n0.745626 0.162645 0.748533 O\n0.754374 0.662645 0.251467 O\n0.254374 0.337355 0.248533 O\n0.500000 -0.000000 0.000000 O\n0.000000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.507132 0.252931 0.062404 O\n0.007132 0.747069 0.437596 O\n0.492868 0.247069 0.562404 O\n0.992868 0.752931 0.937596 O\n0.492868 0.747069 0.937596 O\n0.992868 0.252931 0.562404 O\n0.507132 0.752931 0.437596 O\n0.007132 0.247069 0.062404 O\n0.730187 0.181520 0.000403 O\n0.230187 0.818480 0.499597 O\n0.269813 0.318480 0.500403 O\n0.769813 0.681520 0.999597 O\n0.269813 0.818480 0.999597 O\n0.769813 0.181520 0.500403 O\n0.730187 0.681520 0.499597 O\n0.230187 0.318480 0.000403 O\n0.241246 0.085255 0.061710 O\n0.741246 0.914745 0.438290 O\n0.758754 0.414745 0.561710 O\n0.258754 0.585255 0.938290 O\n0.758754 0.914745 0.938290 O\n0.258754 0.085255 0.561710 O\n0.241246 0.585255 0.438290 O\n0.741246 0.414745 0.061710 O\n0.257987 0.094129 0.188100 O\n0.757987 0.905871 0.311900 O\n0.742013 0.405871 0.688100 O\n0.242013 0.594129 0.811900 O\n0.742013 0.905871 0.811900 O\n0.242013 0.094129 0.688100 O\n0.257987 0.594129 0.311900 O\n0.757987 0.405871 0.188100 O\n-0.000000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 6.057682635726313,
"density_atomic": 0.07596125881752863,
"volume": 2422.287398396044,
"volume_molar": 7.9279106925625955,
"formula_full": "Ba8 Nb64 O112",
"formula_reduced": "BaNb8O14",
"formula_anonymous": "AB8C14",
"energy": -1742.82485059,
"energy_per_atom": -9.471874187989131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1665.88085059,
"band_gap": 0.3046000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.474000Z",
"spacegroup": 61
},
{
"id": "mp-1199577",
"created_at": "2022-09-04T14:40:37.365710Z",
"structure_string": "H56 C56 N24 O48\n1.0\n11.198347 0.000000 0.000000\n0.000000 15.779092 0.000000\n0.000000 0.000000 12.797684\nH C N O\n56 56 24 48\ndirect\n0.768135 0.143536 0.162640 H\n0.731865 0.856464 0.662640 H\n0.268135 0.356464 0.837360 H\n0.231865 0.643536 0.337360 H\n0.231865 0.856464 0.837360 H\n0.268135 0.143536 0.337360 H\n0.731865 0.643536 0.162640 H\n0.768135 0.356464 0.662640 H\n0.119711 0.076360 0.176619 H\n0.380289 0.923640 0.676619 H\n0.619711 0.423640 0.823381 H\n0.880289 0.576360 0.323381 H\n0.880289 0.923640 0.823381 H\n0.619711 0.076360 0.323381 H\n0.380289 0.576360 0.176619 H\n0.119711 0.423640 0.676619 H\n0.020319 0.090889 0.311234 H\n0.479681 0.909111 0.811234 H\n0.520319 0.409111 0.688766 H\n0.979681 0.590889 0.188766 H\n0.979681 0.909111 0.688766 H\n0.520319 0.090889 0.188766 H\n0.479681 0.590889 0.311234 H\n0.020319 0.409111 0.811234 H\n0.732738 0.360414 0.141956 H\n0.767262 0.639586 0.641956 H\n0.232738 0.139586 0.858044 H\n0.267262 0.860414 0.358044 H\n0.267262 0.639586 0.858044 H\n0.232738 0.360414 0.358044 H\n0.767262 0.860414 0.141956 H\n0.732738 0.139586 0.641956 H\n0.912316 0.374628 0.103509 H\n0.587684 0.625372 0.603509 H\n0.412316 0.125372 0.896491 H\n0.087684 0.874628 0.396491 H\n0.087684 0.625372 0.896491 H\n0.412316 0.374628 0.396491 H\n0.587684 0.874628 0.103509 H\n0.912316 0.125372 0.603509 H\n0.930411 0.200070 0.923161 H\n0.569589 0.799930 0.423161 H\n0.430411 0.299930 0.076839 H\n0.069589 0.700070 0.576839 H\n0.069589 0.799930 0.076839 H\n0.430411 0.200070 0.576839 H\n0.569589 0.700070 0.923161 H\n0.930411 0.299930 0.423161 H\n0.716688 0.032221 0.933820 H\n0.783312 0.967779 0.433820 H\n0.216688 0.467779 0.066180 H\n0.283312 0.532221 0.566180 H\n0.283312 0.967779 0.066180 H\n0.216688 0.032221 0.566180 H\n0.783312 0.532221 0.933820 H\n0.716688 0.467779 0.433820 H\n0.844063 0.161276 0.112745 C\n0.655937 0.838724 0.612745 C\n0.344063 0.338724 0.887255 C\n0.155937 0.661276 0.387255 C\n0.155937 0.838724 0.887255 C\n0.344063 0.161276 0.387255 C\n0.655937 0.661276 0.112745 C\n0.844063 0.338724 0.612745 C\n0.053323 0.098410 0.118517 C\n0.446677 0.901590 0.618517 C\n0.553323 0.401590 0.881483 C\n0.946677 0.598410 0.381483 C\n0.946677 0.901590 0.881483 C\n0.553323 0.098410 0.381483 C\n0.446677 0.598410 0.118517 C\n0.053323 0.401590 0.618517 C\n0.939304 0.118462 0.275453 C\n0.560696 0.881538 0.775453 C\n0.439304 0.381538 0.724547 C\n0.060696 0.618462 0.224547 C\n0.060696 0.881538 0.724547 C\n0.439304 0.118462 0.224547 C\n0.560696 0.618462 0.275453 C\n0.939304 0.381538 0.775453 C\n0.730090 0.290592 0.143855 C\n0.769910 0.709408 0.643855 C\n0.230090 0.209408 0.856145 C\n0.269910 0.790592 0.356145 C\n0.269910 0.709408 0.856145 C\n0.230090 0.290592 0.356145 C\n0.769910 0.790592 0.143855 C\n0.730090 0.209408 0.643855 C\n0.935857 0.307248 0.091426 C\n0.564143 0.692752 0.591426 C\n0.435857 0.192752 0.908574 C\n0.064143 0.807248 0.408574 C\n0.064143 0.692752 0.908574 C\n0.435857 0.307248 0.408574 C\n0.564143 0.807248 0.091426 C\n0.935857 0.192752 0.591426 C\n0.871934 0.144201 0.917153 C\n0.628066 0.855799 0.417153 C\n0.371933 0.355799 0.082847 C\n0.128066 0.644201 0.582847 C\n0.128066 0.855799 0.082847 C\n0.371933 0.144201 0.582847 C\n0.628066 0.644201 0.917153 C\n0.871934 0.355799 0.417153 C\n0.733953 0.056143 0.013232 C\n0.766047 0.943857 0.513232 C\n0.233953 0.443857 0.986768 C\n0.266047 0.556143 0.486768 C\n0.266047 0.943857 0.986768 C\n0.233953 0.056143 0.486768 C\n0.766047 0.556143 0.013232 C\n0.733953 0.443857 0.513232 C\n0.949527 0.128358 0.166918 N\n0.550473 0.871642 0.666918 N\n0.449527 0.371642 0.833082 N\n0.050473 0.628358 0.333082 N\n0.050473 0.871642 0.833082 N\n0.449527 0.128358 0.333082 N\n0.550473 0.628358 0.166918 N\n0.949527 0.371642 0.666918 N\n0.838627 0.253825 0.110998 N\n0.661373 0.746175 0.610998 N\n0.338627 0.246175 0.889002 N\n0.161373 0.753825 0.389002 N\n0.161373 0.746175 0.889002 N\n0.338627 0.253825 0.389002 N\n0.661373 0.753825 0.110998 N\n0.838627 0.246175 0.610998 N\n0.818772 0.120907 0.012992 N\n0.681228 0.879093 0.512992 N\n0.318772 0.379093 0.987008 N\n0.181228 0.620907 0.487008 N\n0.181228 0.879093 0.987008 N\n0.318772 0.120907 0.487008 N\n0.681228 0.620907 0.012992 N\n0.818772 0.379093 0.512992 N\n0.068929 0.095193 0.024471 O\n0.431071 0.904807 0.524471 O\n0.568929 0.404807 0.975529 O\n0.931071 0.595193 0.475529 O\n0.931071 0.904807 0.975529 O\n0.568929 0.095193 0.475529 O\n0.431071 0.595193 0.024471 O\n0.068929 0.404807 0.524471 O\n0.849649 0.137888 0.324340 O\n0.650351 0.862112 0.824340 O\n0.349649 0.362112 0.675660 O\n0.150351 0.637888 0.175660 O\n0.150351 0.862112 0.675660 O\n0.349649 0.137888 0.175660 O\n0.650351 0.637888 0.324340 O\n0.849649 0.362112 0.824340 O\n0.643381 0.249110 0.170478 O\n0.856619 0.750890 0.670478 O\n0.143381 0.250890 0.829522 O\n0.356619 0.749110 0.329522 O\n0.356619 0.750890 0.829522 O\n0.143381 0.249110 0.329522 O\n0.856619 0.749110 0.170478 O\n0.643381 0.250890 0.670478 O\n0.034454 0.282339 0.064701 O\n0.465546 0.717661 0.564701 O\n0.534454 0.217661 0.935299 O\n0.965546 0.782339 0.435299 O\n0.965546 0.717661 0.935299 O\n0.534454 0.282339 0.435299 O\n0.465546 0.782339 0.064701 O\n0.034454 0.217661 0.564701 O\n0.852112 0.106072 0.836073 O\n0.647888 0.893928 0.336073 O\n0.352112 0.393928 0.163927 O\n0.147888 0.606072 0.663927 O\n0.147888 0.893928 0.163927 O\n0.352112 0.106072 0.663927 O\n0.647888 0.606072 0.836073 O\n0.852112 0.393928 0.336073 O\n0.685324 0.029980 0.092657 O\n0.814676 0.970020 0.592657 O\n0.185324 0.470020 0.907343 O\n0.314676 0.529980 0.407343 O\n0.314676 0.970020 0.907343 O\n0.185324 0.029980 0.407343 O\n0.814676 0.529980 0.092657 O\n0.685324 0.470020 0.592657 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.3461266147594797,
"density_atomic": 0.08136741362522112,
"volume": 2261.3475321644764,
"volume_molar": 7.401170188028861,
"formula_full": "H56 C56 N24 O48",
"formula_reduced": "H7C7(NO2)3",
"formula_anonymous": "A3B6C7D7",
"energy": -1270.27304397,
"energy_per_atom": -6.903657847663043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1228.63304397,
"band_gap": 3.637,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1727477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.031000Z",
"spacegroup": 61
},
{
"id": "mp-1201590",
"created_at": "2022-09-04T14:40:28.169964Z",
"structure_string": "Ca8 P16 H80 N16 O64\n1.0\n17.190895 0.000000 0.000000\n0.000000 10.952843 0.000000\n0.000000 0.000000 9.670549\nCa P H N O\n8 16 80 16 64\ndirect\n0.850575 0.220404 0.503968 Ca\n0.649425 0.279596 0.003968 Ca\n0.350575 0.279596 0.496032 Ca\n0.149425 0.220404 0.996032 Ca\n0.149425 0.779596 0.496032 Ca\n0.350575 0.720404 0.996032 Ca\n0.649425 0.720404 0.503968 Ca\n0.850575 0.779596 0.003968 Ca\n0.881753 0.944066 0.693874 P\n0.618247 0.555934 0.193874 P\n0.381753 0.555934 0.306126 P\n0.118247 0.944066 0.806126 P\n0.118247 0.055934 0.306126 P\n0.381753 0.444066 0.806126 P\n0.618247 0.444066 0.693874 P\n0.881753 0.055934 0.193874 P\n0.000000 0.139580 0.750000 P\n0.500000 0.360420 0.250000 P\n0.000000 0.860420 0.250000 P\n0.500000 0.639580 0.750000 P\n0.000000 0.255144 0.250000 P\n0.500000 0.244856 0.750000 P\n0.000000 0.744856 0.750000 P\n0.500000 0.755144 0.250000 P\n0.966108 0.836638 0.545320 H\n0.533892 0.663362 0.045320 H\n0.466108 0.663362 0.454680 H\n0.033892 0.836638 0.954680 H\n0.033892 0.163362 0.454680 H\n0.466108 0.336638 0.954680 H\n0.533892 0.336638 0.545320 H\n0.966108 0.163362 0.045320 H\n0.909333 0.043159 0.897441 H\n0.590667 0.456841 0.397441 H\n0.409333 0.456841 0.102559 H\n0.090667 0.043159 0.602559 H\n0.090667 0.956841 0.102559 H\n0.409333 0.543159 0.602559 H\n0.590667 0.543159 0.897441 H\n0.909333 0.956841 0.397441 H\n0.730065 0.424152 0.440826 H\n0.769935 0.075848 0.940826 H\n0.230065 0.075848 0.559174 H\n0.269935 0.424152 0.059174 H\n0.269935 0.575848 0.559174 H\n0.230065 0.924152 0.059174 H\n0.769935 0.924152 0.440826 H\n0.730065 0.575848 0.940826 H\n0.772639 0.386396 0.301839 H\n0.727361 0.113604 0.801839 H\n0.272639 0.113604 0.698161 H\n0.227361 0.386396 0.198161 H\n0.227361 0.613604 0.698161 H\n0.272639 0.886396 0.198161 H\n0.727361 0.886396 0.301839 H\n0.772639 0.613604 0.801839 H\n0.061616 0.505448 0.614723 H\n0.438384 0.994552 0.114723 H\n0.561616 0.994552 0.385277 H\n0.938384 0.505448 0.885277 H\n0.938384 0.494552 0.385277 H\n0.561616 0.005448 0.885277 H\n0.438384 0.005448 0.614723 H\n0.061616 0.494552 0.114723 H\n0.037214 0.366142 0.591926 H\n0.462786 0.133858 0.091926 H\n0.537214 0.133858 0.408074 H\n0.962786 0.366142 0.908074 H\n0.962786 0.633858 0.408074 H\n0.537214 0.866142 0.908074 H\n0.462786 0.866142 0.591926 H\n0.037214 0.633858 0.091926 H\n0.677564 0.100750 0.546224 H\n0.822436 0.399250 0.046224 H\n0.177564 0.399250 0.453776 H\n0.322436 0.100750 0.953776 H\n0.322436 0.899250 0.453776 H\n0.177564 0.600750 0.953776 H\n0.822436 0.600750 0.546224 H\n0.677564 0.899250 0.046224 H\n0.680609 0.225264 0.620018 H\n0.819391 0.274736 0.120018 H\n0.180609 0.274736 0.379982 H\n0.319391 0.225264 0.879982 H\n0.319391 0.774736 0.379982 H\n0.180609 0.725264 0.879982 H\n0.819391 0.725264 0.620018 H\n0.680609 0.774736 0.120018 H\n0.864295 0.371265 0.766401 H\n0.635705 0.128735 0.266401 H\n0.364295 0.128735 0.233599 H\n0.135705 0.371265 0.733599 H\n0.135705 0.628735 0.233599 H\n0.364295 0.871265 0.733599 H\n0.635705 0.871265 0.766401 H\n0.864295 0.628735 0.266401 H\n0.774887 0.359635 0.729582 H\n0.725113 0.140365 0.229582 H\n0.274887 0.140365 0.270418 H\n0.225113 0.359635 0.770418 H\n0.225113 0.640365 0.270418 H\n0.274887 0.859635 0.770418 H\n0.725113 0.859635 0.729582 H\n0.774887 0.640365 0.229582 H\n0.946748 0.837691 0.646541 N\n0.553252 0.662309 0.146541 N\n0.446748 0.662309 0.353459 N\n0.053252 0.837691 0.853459 N\n0.053252 0.162309 0.353459 N\n0.446748 0.337691 0.853459 N\n0.553252 0.337691 0.646541 N\n0.946748 0.162309 0.146541 N\n0.925242 0.048734 0.794359 N\n0.574758 0.451266 0.294359 N\n0.425242 0.451266 0.205641 N\n0.074758 0.048734 0.705641 N\n0.074758 0.951266 0.205641 N\n0.425242 0.548734 0.705641 N\n0.574758 0.548734 0.794359 N\n0.925242 0.951266 0.294359 N\n0.821603 0.883578 0.786237 O\n0.678397 0.616422 0.286237 O\n0.321603 0.616422 0.213763 O\n0.178397 0.883578 0.713763 O\n0.178397 0.116422 0.213763 O\n0.321603 0.383578 0.713763 O\n0.678397 0.383578 0.786237 O\n0.821603 0.116422 0.286237 O\n0.946038 0.322382 0.347549 O\n0.553962 0.177618 0.847549 O\n0.446038 0.177618 0.652451 O\n0.053962 0.322382 0.152451 O\n0.053962 0.677618 0.652451 O\n0.446038 0.822382 0.152451 O\n0.553962 0.822382 0.347549 O\n0.946038 0.677618 0.847549 O\n0.979163 0.209705 0.619566 O\n0.520837 0.290295 0.119566 O\n0.479163 0.290295 0.380434 O\n0.020837 0.209705 0.880434 O\n0.020837 0.790295 0.380434 O\n0.479163 0.709705 0.880434 O\n0.520837 0.709705 0.619566 O\n0.979163 0.790295 0.119566 O\n0.855374 0.003671 0.559706 O\n0.644626 0.496329 0.059706 O\n0.355374 0.496329 0.440294 O\n0.144626 0.003671 0.940294 O\n0.144626 0.996329 0.440294 O\n0.355374 0.503671 0.940294 O\n0.644626 0.503671 0.559706 O\n0.855374 0.996329 0.059706 O\n0.772950 0.376342 0.402653 O\n0.727050 0.123658 0.902653 O\n0.272950 0.123658 0.597347 O\n0.227050 0.376342 0.097347 O\n0.227050 0.623658 0.597347 O\n0.272950 0.876342 0.097347 O\n0.727050 0.876342 0.402653 O\n0.772950 0.623658 0.902653 O\n0.081644 0.422582 0.597443 O\n0.418356 0.077418 0.097443 O\n0.581644 0.077418 0.402557 O\n0.918356 0.422582 0.902557 O\n0.918356 0.577418 0.402557 O\n0.581644 0.922582 0.902557 O\n0.418356 0.922582 0.597443 O\n0.081644 0.577418 0.097443 O\n0.713354 0.155054 0.596405 O\n0.786646 0.344946 0.096405 O\n0.213354 0.344946 0.403595 O\n0.286646 0.155054 0.903595 O\n0.286646 0.844946 0.403595 O\n0.213354 0.655054 0.903595 O\n0.786646 0.655054 0.596405 O\n0.713354 0.844946 0.096405 O\n0.827586 0.342244 0.693880 O\n0.672414 0.157756 0.193880 O\n0.327586 0.157756 0.306120 O\n0.172414 0.342244 0.806120 O\n0.172414 0.657756 0.306120 O\n0.327586 0.842244 0.806120 O\n0.672414 0.842244 0.693880 O\n0.827586 0.657756 0.193880 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Ca",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O-P",
"density": 1.9560561861811052,
"density_atomic": 0.10105116924635628,
"volume": 1820.8596829930764,
"volume_molar": 5.959496366952871,
"formula_full": "Ca8 P16 H80 N16 O64",
"formula_reduced": "CaP2H10(NO4)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -1121.7860030299998,
"energy_per_atom": -6.0966630599456515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.04200303,
"band_gap": 4.8111,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1155734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.607000Z",
"spacegroup": 60
},
{
"id": "mp-1196651",
"created_at": "2022-09-04T14:44:17.236264Z",
"structure_string": "Rb64 Mn40 O80\n1.0\n-0.010732 0.000004 12.353936\n10.877447 0.000000 -5.872852\n0.000007 28.377778 0.000010\nRb Mn O\n64 40 80\ndirect\n0.723260 0.377106 0.407074 Rb\n0.776741 0.622895 0.907074 Rb\n0.276740 0.622894 0.592926 Rb\n0.223259 0.377105 0.092926 Rb\n0.388463 0.231242 0.403022 Rb\n0.111537 0.768759 0.903022 Rb\n0.611537 0.768758 0.596978 Rb\n0.888463 0.231241 0.096978 Rb\n0.103381 0.771060 0.280421 Rb\n0.396621 0.228941 0.780421 Rb\n0.896619 0.228940 0.719579 Rb\n0.603379 0.771059 0.219579 Rb\n0.766448 0.588040 0.285356 Rb\n0.733552 0.411960 0.785355 Rb\n0.233551 0.411960 0.714644 Rb\n0.266448 0.588040 0.214645 Rb\n0.825131 0.155500 0.349062 Rb\n0.674869 0.844500 0.849063 Rb\n0.174869 0.844500 0.650938 Rb\n0.325131 0.155500 0.150937 Rb\n0.172839 0.340056 0.337902 Rb\n0.327161 0.659946 0.837901 Rb\n0.827161 0.659944 0.662098 Rb\n0.672839 0.340054 0.162099 Rb\n0.267064 0.113270 0.282287 Rb\n0.232936 0.886729 0.782287 Rb\n0.732936 0.886730 0.717713 Rb\n0.767064 0.113271 0.217713 Rb\n0.164807 0.809682 0.153534 Rb\n0.335195 0.190317 0.653534 Rb\n0.835193 0.190318 0.846466 Rb\n0.664805 0.809683 0.346466 Rb\n0.220983 0.896578 0.404196 Rb\n0.279016 0.103423 0.904196 Rb\n0.779017 0.103422 0.595804 Rb\n0.720984 0.896577 0.095804 Rb\n0.879191 0.718357 0.409305 Rb\n0.620809 0.281644 0.909305 Rb\n0.120809 0.281643 0.590695 Rb\n0.379191 0.718356 0.090695 Rb\n0.598840 0.247926 0.292531 Rb\n0.901161 0.752075 0.792531 Rb\n0.401160 0.752074 0.707469 Rb\n0.098839 0.247925 0.207469 Rb\n0.325174 0.680313 0.344654 Rb\n0.174826 0.319685 0.844654 Rb\n0.674826 0.319687 0.655346 Rb\n0.825174 0.680315 0.155346 Rb\n0.865923 0.219717 0.476788 Rb\n0.634077 0.780283 0.976788 Rb\n0.134077 0.780283 0.523212 Rb\n0.365923 0.219717 0.023212 Rb\n0.293459 0.119391 0.526295 Rb\n0.206540 0.880609 0.026295 Rb\n0.706541 0.880609 0.473705 Rb\n0.793460 0.119391 0.973705 Rb\n0.627953 0.303190 0.532344 Rb\n0.872047 0.696811 0.032344 Rb\n0.372047 0.696810 0.467656 Rb\n0.127953 0.303189 0.967656 Rb\n0.197545 0.356159 0.464749 Rb\n0.302455 0.643840 0.964749 Rb\n0.802455 0.643841 0.535251 Rb\n0.697545 0.356160 0.035251 Rb\n0.003362 0.490111 0.349526 Mn\n0.496639 0.509888 0.849526 Mn\n0.996638 0.509889 0.650474 Mn\n0.503361 0.490112 0.150474 Mn\n0.991938 0.001912 0.348699 Mn\n0.508064 0.998091 0.848699 Mn\n0.008062 0.998088 0.651301 Mn\n0.491936 0.001909 0.151301 Mn\n0.485066 0.505468 0.348427 Mn\n0.014933 0.494531 0.848427 Mn\n0.514934 0.494532 0.651573 Mn\n0.985067 0.505469 0.151573 Mn\n0.508978 0.985477 0.349971 Mn\n0.991020 0.014522 0.849972 Mn\n0.491022 0.014523 0.650029 Mn\n0.008980 0.985478 0.150028 Mn\n0.454834 0.952733 0.250598 Mn\n0.045164 0.047267 0.750597 Mn\n0.545166 0.047267 0.749402 Mn\n0.954836 0.952733 0.249403 Mn\n0.952885 0.450849 0.250524 Mn\n0.547114 0.549151 0.750523 Mn\n0.047115 0.549151 0.749476 Mn\n0.452886 0.450849 0.249477 Mn\n0.015963 0.025956 0.450153 Mn\n0.484036 0.974045 0.950152 Mn\n0.984037 0.974044 0.549847 Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 0.991550 O\n0.979767 0.376297 0.399518 O\n0.520232 0.623702 0.899518 O\n0.020233 0.623703 0.600482 O\n0.479768 0.376298 0.100482 O\n0.597067 0.967717 0.296212 O\n0.902933 0.032283 0.796212 O\n0.402933 0.032283 0.703788 O\n0.097067 0.967717 0.203788 O\n0.027379 0.109246 0.294201 O\n0.472620 0.890752 0.794200 O\n0.972621 0.890754 0.705799 O\n0.527380 0.109248 0.205800 O\n0.875073 0.957767 0.399030 O\n0.624927 0.042232 0.899031 O\n0.124927 0.042233 0.600970 O\n0.375073 0.957768 0.100969 O\n0.364186 0.940846 0.489511 O\n0.135816 0.059154 0.989511 O\n0.635814 0.059154 0.510489 O\n0.864184 0.940846 0.010489 O\n0.564214 0.636817 0.509084 O\n0.935786 0.363183 0.009084 O\n0.435786 0.363183 0.490916 O\n0.064214 0.636817 0.990916 O\n0.460805 0.363608 0.310173 O\n0.039196 0.636392 0.810173 O\n0.539195 0.636392 0.689827 O\n0.960804 0.363608 0.189827 O\n0.851964 0.399871 0.312596 O\n0.648037 0.600129 0.812597 O\n0.148036 0.600129 0.687404 O\n0.351963 0.399871 0.187403 O\n0.529704 0.893037 0.400504 O\n0.970296 0.106964 0.900504 O\n0.470296 0.106963 0.599496 O\n0.029704 0.893036 0.099496 O\n0.623059 0.536358 0.388892 O\n0.876941 0.463643 0.888893 O\n0.376941 0.463642 0.611108 O\n0.123059 0.536357 0.111107 O\n0.132428 0.089017 0.389877 O\n0.367570 0.910983 0.889878 O\n0.867572 0.910983 0.610123 O\n0.632430 0.089017 0.110122 O\n0.074582 0.633991 0.389985 O\n0.425420 0.366010 0.889984 O\n0.925418 0.366009 0.610015 O\n0.574580 0.633990 0.110016 O\n0.012741 0.125406 0.508543 O\n0.487259 0.874595 0.008543 O\n0.987259 0.874594 0.491457 O\n0.512741 0.125405 0.991457 O\n0.452650 0.584002 0.294960 O\n0.047351 0.415999 0.794960 O\n0.547350 0.415998 0.705040 O\n0.952649 0.584001 0.205040 O\n0.542137 0.124569 0.390309 O\n0.957863 0.875432 0.890309 O\n0.457863 0.875431 0.609691 O\n0.042137 0.124568 0.109691 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.8979800782750225,
"density_atomic": 0.048273729940994936,
"volume": 3811.5969125423603,
"volume_molar": 12.474985395495382,
"formula_full": "Rb64 Mn40 O80",
"formula_reduced": "Rb8Mn5O10",
"formula_anonymous": "A5B8C10",
"energy": -1136.03596044,
"energy_per_atom": -6.174108480652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.35596044,
"band_gap": 0.8201999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 184.003511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.284000Z",
"spacegroup": 14
},
{
"id": "mp-650858",
"created_at": "2022-09-04T14:46:14.536224Z",
"structure_string": "Co24 Ge8 C76 O76\n1.0\n6.423377 -9.025510 0.000000\n6.423377 9.025510 0.000000\n0.000000 0.000000 26.667061\nCo Ge C O\n24 8 76 76\ndirect\n0.202838 0.202838 0.941931 Co\n0.048971 0.484120 0.883976 Co\n0.702838 0.702838 0.558069 Co\n0.697530 0.697530 0.193402 Co\n0.197530 0.197530 0.306598 Co\n0.111491 0.111491 0.402132 Co\n0.951029 0.515880 0.116024 Co\n0.114433 0.114433 0.850533 Co\n0.015880 0.451029 0.383976 Co\n0.451029 0.015880 0.383976 Co\n0.984120 0.548971 0.616024 Co\n0.614433 0.614433 0.649467 Co\n0.515880 0.951029 0.116024 Co\n0.611491 0.611491 0.097868 Co\n0.548971 0.984120 0.616024 Co\n0.385567 0.385567 0.350533 Co\n0.297162 0.297162 0.441931 Co\n0.484120 0.048971 0.883976 Co\n0.885567 0.885567 0.149467 Co\n0.302470 0.302470 0.806598 Co\n0.388509 0.388509 0.902132 Co\n0.797162 0.797162 0.058069 Co\n0.802470 0.802470 0.693402 Co\n0.888509 0.888509 0.597868 Co\n0.161296 0.328680 0.375420 Ge\n0.171320 0.338704 0.875420 Ge\n0.828680 0.661296 0.124580 Ge\n0.671320 0.838704 0.624580 Ge\n0.661296 0.828680 0.124580 Ge\n0.838704 0.671320 0.624580 Ge\n0.338704 0.171320 0.875420 Ge\n0.328680 0.161296 0.375420 Ge\n0.365241 0.515234 0.317373 C\n0.484766 0.634759 0.682627 C\n0.651106 0.800320 0.234022 C\n0.418800 0.839685 0.612281 C\n0.948832 0.099367 0.406337 C\n0.199680 0.348894 0.765978 C\n0.088584 0.456903 0.617476 C\n0.466170 0.466170 0.403903 C\n0.160315 0.581200 0.387719 C\n0.737320 0.583013 0.522699 C\n0.878678 0.469820 0.056240 C\n0.438624 0.438624 0.806568 C\n0.660315 0.081200 0.112281 C\n0.051168 0.900633 0.593663 C\n0.144776 0.565425 0.833149 C\n0.416987 0.262680 0.477301 C\n0.583013 0.737320 0.522699 C\n0.400633 0.551168 0.906337 C\n0.300320 0.151106 0.265978 C\n0.515234 0.365241 0.317373 C\n0.588584 0.956903 0.882524 C\n0.533830 0.533830 0.596097 C\n0.340988 0.340988 0.969023 C\n0.378678 0.969820 0.443760 C\n0.984766 0.134759 0.817373 C\n0.083013 0.237320 0.977301 C\n0.839685 0.418800 0.612281 C\n0.469820 0.878678 0.056240 C\n0.938624 0.938624 0.693432 C\n0.411416 0.043097 0.117476 C\n0.918800 0.339685 0.887719 C\n0.855224 0.434575 0.166851 C\n0.644776 0.065425 0.666851 C\n0.565425 0.144776 0.833149 C\n0.699680 0.848894 0.734022 C\n0.530180 0.121322 0.943760 C\n0.237320 0.083013 0.977301 C\n0.134759 0.984766 0.817373 C\n0.659012 0.659012 0.030977 C\n0.081200 0.660315 0.112281 C\n0.015234 0.865241 0.182627 C\n0.121322 0.530180 0.943760 C\n0.900633 0.051168 0.593663 C\n0.159012 0.159012 0.469023 C\n0.840988 0.840988 0.530977 C\n0.551168 0.400633 0.906337 C\n0.762680 0.916987 0.022699 C\n0.561376 0.561376 0.193432 C\n0.151106 0.300320 0.265978 C\n0.966170 0.966170 0.096097 C\n0.916987 0.762680 0.022699 C\n0.456903 0.088584 0.617476 C\n0.581200 0.160315 0.387719 C\n0.043097 0.411416 0.117476 C\n0.434575 0.855224 0.166851 C\n0.865241 0.015234 0.182627 C\n0.339685 0.918800 0.887719 C\n0.956903 0.588584 0.882524 C\n0.634759 0.484766 0.682627 C\n0.543097 0.911416 0.382524 C\n0.934575 0.355224 0.333149 C\n0.065425 0.644776 0.666851 C\n0.033830 0.033830 0.903903 C\n0.848894 0.699680 0.734022 C\n0.911416 0.543097 0.382524 C\n0.969820 0.378678 0.443760 C\n0.355224 0.934575 0.333149 C\n0.099367 0.948832 0.406337 C\n0.030180 0.621322 0.556240 C\n0.348894 0.199680 0.765978 C\n0.800320 0.651106 0.234022 C\n0.262680 0.416987 0.477301 C\n0.599367 0.448832 0.093663 C\n0.621322 0.030180 0.556240 C\n0.061376 0.061376 0.306568 C\n0.448832 0.599367 0.093663 C\n0.638088 0.397734 0.706096 O\n0.125486 0.363701 0.235957 O\n0.877573 0.877573 0.490262 O\n0.659863 0.900937 0.881023 O\n0.746007 0.334624 0.605945 O\n0.165376 0.753992 0.105945 O\n0.043095 0.043095 0.072769 O\n0.543095 0.543095 0.427231 O\n0.126223 0.708900 0.698136 O\n0.973098 0.973098 0.296815 O\n0.416615 0.659995 0.908315 O\n0.138088 0.897734 0.793904 O\n0.625486 0.863701 0.264043 O\n0.840005 0.083385 0.408315 O\n0.062110 0.666675 0.517380 O\n0.753992 0.165376 0.105945 O\n0.159863 0.400937 0.618977 O\n0.861912 0.102266 0.206096 O\n0.246007 0.834624 0.894055 O\n0.873777 0.291100 0.301864 O\n0.791100 0.373777 0.198136 O\n0.363701 0.125486 0.235957 O\n0.334624 0.746008 0.605945 O\n0.956905 0.956905 0.927231 O\n0.622427 0.622427 0.990262 O\n0.562110 0.166675 0.982620 O\n0.636299 0.874514 0.764043 O\n0.377573 0.377573 0.009738 O\n0.006566 0.256776 0.002820 O\n0.602266 0.361912 0.293904 O\n0.833325 0.437890 0.017380 O\n0.916615 0.159995 0.591685 O\n0.840137 0.599063 0.381023 O\n0.291100 0.873777 0.301864 O\n0.863701 0.625486 0.264043 O\n0.708900 0.126223 0.698136 O\n0.626223 0.208900 0.801864 O\n0.897734 0.138088 0.793904 O\n0.083385 0.840005 0.408315 O\n0.993434 0.743224 0.997180 O\n0.333325 0.937890 0.482620 O\n0.136299 0.374514 0.735957 O\n0.756776 0.506566 0.497180 O\n0.900937 0.659863 0.881023 O\n0.834624 0.246008 0.894055 O\n0.159995 0.916615 0.591685 O\n0.526902 0.526902 0.796815 O\n0.122427 0.122427 0.509738 O\n0.340005 0.583385 0.091685 O\n0.743224 0.993434 0.997180 O\n0.253992 0.665376 0.394055 O\n0.102266 0.861912 0.206096 O\n0.937890 0.333325 0.482620 O\n0.506566 0.756776 0.497180 O\n0.874514 0.636299 0.764043 O\n0.166675 0.562110 0.982620 O\n0.208900 0.626223 0.801864 O\n0.373777 0.791100 0.198136 O\n0.374514 0.136299 0.735957 O\n0.493434 0.243224 0.502820 O\n0.659995 0.416615 0.908315 O\n0.340137 0.099063 0.118977 O\n0.583385 0.340005 0.091685 O\n0.256776 0.006566 0.002820 O\n0.400937 0.159863 0.618977 O\n0.665376 0.253992 0.394055 O\n0.473098 0.473098 0.203185 O\n0.666675 0.062110 0.517380 O\n0.437890 0.833325 0.017380 O\n0.099063 0.340137 0.118977 O\n0.361912 0.602266 0.293904 O\n0.397734 0.638088 0.706096 O\n0.243224 0.493434 0.502820 O\n0.599063 0.840137 0.381023 O\n0.456905 0.456905 0.572769 O\n0.026902 0.026902 0.703185 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Co",
"Ge",
"C",
"O"
],
"chemical_system": "C-Co-Ge-O",
"density": 2.214916590796362,
"density_atomic": 0.059508295229158965,
"volume": 3092.005900882207,
"volume_molar": 10.119834111882206,
"formula_full": "Co24 Ge8 C76 O76",
"formula_reduced": "Co6Ge2(CO)19",
"formula_anonymous": "A2B6C19D19",
"energy": -1420.50588302,
"energy_per_atom": -7.720140668586957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1328.98188302,
"band_gap": 2.1904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.530000Z",
"spacegroup": 64
},
{
"id": "mp-650601",
"created_at": "2022-09-04T14:41:09.093039Z",
"structure_string": "K20 Nb10 Si40 O115\n1.0\n7.846262 0.000000 0.000000\n-2.615943 10.777780 0.000000\n-2.726356 -2.424666 32.571437\nK Nb Si O\n20 10 40 115\ndirect\n0.024359 0.144345 0.263139 K\n0.618733 0.134259 0.665158 K\n0.173354 0.475975 0.057278 K\n0.244081 0.141425 0.066182 K\n0.244418 0.527431 0.544361 K\n0.842999 0.146862 0.466295 K\n0.001888 0.493314 0.255115 K\n0.639488 0.526994 0.145072 K\n0.998112 0.506686 0.744885 K\n0.398266 0.513370 0.345731 K\n0.826646 0.524025 0.942722 K\n0.381267 0.865741 0.334842 K\n0.755919 0.858575 0.933818 K\n0.157001 0.853138 0.533705 K\n0.755582 0.472569 0.455639 K\n0.433877 0.144602 0.865522 K\n0.601734 0.486630 0.654269 K\n0.975641 0.855655 0.736861 K\n0.566123 0.855398 0.134478 K\n0.360512 0.473006 0.854928 K\n0.500157 0.705865 0.245939 Nb\n0.900238 0.294742 0.354795 Nb\n0.867041 0.676422 0.841898 Nb\n0.132959 0.323578 0.158102 Nb\n0.678180 0.688607 0.041674 Nb\n0.321820 0.311393 0.958326 Nb\n0.733697 0.326828 0.557904 Nb\n0.099762 0.705258 0.645205 Nb\n0.499843 0.294135 0.754061 Nb\n0.266303 0.673172 0.442096 Nb\n0.079597 0.801936 0.096830 Si\n0.151357 0.005615 0.168364 Si\n0.101216 0.221207 0.698109 Si\n0.842322 0.359321 0.835136 Si\n0.920403 0.198064 0.903170 Si\n0.905507 0.201972 0.994423 Si\n0.481720 0.193267 0.389364 Si\n0.080069 0.204242 0.788849 Si\n0.327989 0.622832 0.966513 Si\n0.246160 0.992595 0.433782 Si\n0.671665 0.793906 0.496158 Si\n0.898784 0.778793 0.301891 Si\n0.501132 0.782836 0.701427 Si\n0.313197 0.220042 0.595098 Si\n0.526685 0.600976 0.763170 Si\n0.919931 0.795758 0.211151 Si\n0.473315 0.399024 0.236830 Si\n0.931414 0.987328 0.367797 Si\n0.068586 0.012672 0.632203 Si\n0.474561 0.014281 0.230281 Si\n0.272757 0.778302 0.896521 Si\n0.750227 0.641332 0.566232 Si\n0.498868 0.217164 0.298573 Si\n0.919174 0.601470 0.365507 Si\n0.157678 0.640679 0.164864 Si\n0.848643 0.994385 0.831636 Si\n0.249773 0.358668 0.433768 Si\n0.080826 0.398530 0.634493 Si\n0.672011 0.377168 0.033487 Si\n0.753840 0.007405 0.566218 Si\n0.328335 0.206094 0.503842 Si\n0.525439 0.985719 0.769719 Si\n0.290771 0.771142 0.805398 Si\n0.518280 0.806733 0.610636 Si\n0.709229 0.228858 0.194602 Si\n0.658879 0.004258 0.035737 Si\n0.686803 0.779958 0.404902 Si\n0.094493 0.798028 0.005577 Si\n0.727243 0.221698 0.103479 Si\n0.341121 0.995742 0.964263 Si\n0.055468 0.321916 0.408612 O\n0.238418 0.849925 0.440092 O\n0.402651 0.180432 0.340370 O\n0.068078 0.360001 0.322252 O\n0.663585 0.094790 0.216724 O\n0.290655 0.760629 0.693821 O\n0.510713 0.626514 0.074706 O\n0.261156 0.090780 0.619616 O\n0.401006 0.678028 0.785573 O\n0.764492 0.816849 0.453427 O\n0.116546 0.627790 0.388615 O\n0.127262 0.265037 0.909941 O\n0.328785 0.660114 0.918088 O\n0.369570 0.798311 0.854134 O\n0.709345 0.239371 0.306179 O\n0.289912 0.241573 0.797020 O\n0.761582 0.150075 0.559908 O\n0.881476 0.059002 0.878817 O\n0.280775 0.379739 0.211755 O\n0.207204 0.322081 0.611582 O\n0.228094 0.299827 0.479182 O\n0.818476 0.455622 0.363944 O\n0.690239 0.766425 0.294241 O\n0.940124 0.650160 0.318743 O\n0.556807 0.657328 0.717487 O\n0.328261 0.649887 0.278540 O\n0.995590 0.936203 0.195582 O\n0.401866 0.101761 0.263929 O\n0.083232 0.712699 0.799522 O\n0.749628 0.524781 0.030250 O\n0.338364 0.506753 0.438966 O\n0.461567 0.736859 0.489961 O\n0.339924 0.130746 0.949576 O\n0.628147 0.092909 0.075061 O\n0.996498 0.103726 0.664966 O\n0.630430 0.201689 0.145866 O\n0.899453 0.374444 0.523206 O\n0.371853 0.907091 0.924939 O\n0.792796 0.677919 0.388418 O\n0.826510 0.169232 0.945705 O\n0.336415 0.905210 0.783276 O\n0.812672 0.308798 0.012722 O\n0.580417 0.543709 0.240951 O\n0.419583 0.456291 0.759049 O\n0.671739 0.350113 0.721460 O\n0.308169 0.768790 0.603288 O\n0.937377 0.985595 0.589154 O\n0.173490 0.830768 0.054295 O\n0.059876 0.349840 0.681257 O\n0.710088 0.758427 0.202980 O\n0.659805 0.016987 0.812219 O\n0.923336 0.114362 0.347545 O\n0.073532 0.493467 0.154117 O\n0.511853 0.112486 0.750220 O\n0.671215 0.339886 0.081912 O\n0.407732 0.054403 0.406694 O\n0.348013 0.671907 0.191667 O\n0.250372 0.475219 0.969750 O\n0.691831 0.231210 0.396712 O\n0.004410 0.063797 0.804418 O\n0.598994 0.321972 0.214427 O\n0.301964 0.356685 0.123397 O\n0.810446 0.284923 0.877777 O\n0.661636 0.493247 0.561034 O\n0.883454 0.372210 0.611385 O\n0.944532 0.678084 0.591388 O\n0.273529 0.066568 0.479516 O\n0.719225 0.620261 0.788245 O\n0.771906 0.700173 0.520818 O\n0.885021 0.751708 0.999649 O\n0.187328 0.691202 0.987278 O\n0.872738 0.734963 0.090059 O\n0.076664 0.885638 0.652455 O\n0.007372 0.693208 0.187847 O\n0.660076 0.869254 0.050424 O\n0.443193 0.342672 0.282513 O\n0.002848 0.196103 0.740113 O\n0.926468 0.506533 0.845883 O\n0.597349 0.819568 0.659630 O\n0.997152 0.803897 0.259887 O\n0.340195 0.983013 0.187781 O\n0.916768 0.287301 0.200478 O\n0.118524 0.940998 0.121183 O\n0.521822 0.273845 0.600713 O\n0.726471 0.933432 0.520484 O\n0.528059 0.672145 0.987926 O\n0.489287 0.373486 0.925294 O\n0.847410 0.851010 0.832216 O\n0.189554 0.715077 0.122223 O\n0.598134 0.898239 0.736071 O\n0.003502 0.896274 0.335034 O\n0.605460 0.703396 0.587958 O\n0.152590 0.148990 0.167784 O\n0.471941 0.327855 0.012074 O\n0.061144 0.752503 0.889045 O\n0.235508 0.183151 0.546573 O\n0.062623 0.014405 0.410846 O\n0.488147 0.887514 0.249780 O\n0.698036 0.643315 0.876603 O\n0.309761 0.233575 0.705759 O\n0.394540 0.296604 0.412042 O\n0.592268 0.945597 0.593306 O\n0.844670 0.072297 0.017906 O\n0.100547 0.625556 0.476794 O\n0.155330 0.927703 0.982094 O\n0.738844 0.909220 0.380384 O\n0.500000 0.000000 0.000000 O\n0.651987 0.328093 0.808333 O\n0.538433 0.263141 0.510039 O\n0.992628 0.306792 0.812153 O\n0.931922 0.639999 0.677748 O\n0.114979 0.248292 0.000351 O\n0.181524 0.544378 0.636056 O\n0.478178 0.726155 0.399287 O\n0.938856 0.247497 0.110955 O\n",
"nsites": 185,
"nelements": 4,
"elements": [
"K",
"Nb",
"Si",
"O"
],
"chemical_system": "K-Nb-O-Si",
"density": 2.8180204947655336,
"density_atomic": 0.06716494891971346,
"volume": 2754.412874208276,
"volume_molar": 8.966195697101845,
"formula_full": "K20 Nb10 Si40 O115",
"formula_reduced": "K4Nb2Si8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -1481.2491482400003,
"energy_per_atom": -8.00675215264865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1402.24414824,
"band_gap": 3.7358,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.131000Z",
"spacegroup": 2
},
{
"id": "mp-1199814",
"created_at": "2022-09-04T14:47:02.991655Z",
"structure_string": "Ni2 H96 C36 S12 N28 O12\n1.0\n-7.040245 -12.194063 0.000000\n7.040245 -12.194063 0.000000\n-0.000000 -8.129375 12.361180\nNi H C S N O\n2 96 36 12 28 12\ndirect\n0.249997 0.250000 0.250003 Ni\n0.749997 0.750000 0.750003 Ni\n0.418169 0.033709 0.179548 H\n0.033709 0.368574 0.179548 H\n0.368574 0.418169 0.179548 H\n0.918169 0.868574 0.679548 H\n0.868574 0.533709 0.679548 H\n0.533709 0.918169 0.679548 H\n0.581831 0.966291 0.820452 H\n0.966291 0.631426 0.820452 H\n0.631426 0.581831 0.820452 H\n0.081831 0.131426 0.320452 H\n0.131426 0.466291 0.320452 H\n0.466291 0.081831 0.320452 H\n0.381042 0.767961 0.357561 H\n0.767961 0.493436 0.357561 H\n0.493436 0.381042 0.357561 H\n0.881042 0.993436 0.857561 H\n0.993436 0.267961 0.857561 H\n0.267961 0.881042 0.857561 H\n0.618958 0.232039 0.642439 H\n0.232039 0.506564 0.642439 H\n0.506564 0.618958 0.642439 H\n0.118958 0.006564 0.142439 H\n0.006564 0.732039 0.142439 H\n0.732039 0.118958 0.142439 H\n0.522879 0.792998 0.199019 H\n0.792998 0.485103 0.199019 H\n0.485103 0.522879 0.199019 H\n0.022879 0.985103 0.699019 H\n0.985103 0.292998 0.699019 H\n0.292998 0.022879 0.699019 H\n0.477121 0.207002 0.800981 H\n0.207002 0.514897 0.800981 H\n0.514897 0.477121 0.800981 H\n0.977121 0.014897 0.300981 H\n0.014897 0.707002 0.300981 H\n0.707002 0.977121 0.300981 H\n0.494608 0.910428 0.081661 H\n0.910428 0.513302 0.081661 H\n0.513302 0.494608 0.081661 H\n0.994608 0.013302 0.581661 H\n0.013302 0.410428 0.581661 H\n0.410428 0.994608 0.581661 H\n0.505392 0.089572 0.918339 H\n0.089572 0.486698 0.918339 H\n0.486698 0.505392 0.918339 H\n0.005392 0.986698 0.418339 H\n0.986698 0.589572 0.418339 H\n0.589572 0.005392 0.418339 H\n0.388591 0.846297 0.177047 H\n0.846297 0.588066 0.177047 H\n0.588066 0.388591 0.177047 H\n0.888591 0.088066 0.677047 H\n0.088066 0.346297 0.677047 H\n0.346297 0.888591 0.677047 H\n0.611409 0.153703 0.822953 H\n0.153703 0.411934 0.822953 H\n0.411934 0.611409 0.822953 H\n0.111409 0.911934 0.322953 H\n0.911934 0.653703 0.322953 H\n0.653703 0.111409 0.322953 H\n0.285286 0.834663 0.548196 H\n0.834663 0.331855 0.548196 H\n0.331855 0.285286 0.548196 H\n0.785286 0.831855 0.048196 H\n0.831855 0.334663 0.048196 H\n0.334663 0.785286 0.048196 H\n0.714714 0.165337 0.451804 H\n0.165337 0.668145 0.451804 H\n0.668145 0.714714 0.451804 H\n0.214714 0.168145 0.951804 H\n0.168145 0.665337 0.951804 H\n0.665337 0.214714 0.951804 H\n0.285110 0.715160 0.535664 H\n0.715160 0.464066 0.535664 H\n0.464066 0.285110 0.535664 H\n0.785110 0.964066 0.035664 H\n0.964066 0.215160 0.035664 H\n0.215160 0.785110 0.035664 H\n0.714890 0.284840 0.464336 H\n0.284840 0.535934 0.464336 H\n0.535934 0.714890 0.464336 H\n0.214890 0.035934 0.964336 H\n0.035934 0.784840 0.964336 H\n0.784840 0.214890 0.964336 H\n0.172399 0.852672 0.511888 H\n0.852672 0.463040 0.511888 H\n0.463040 0.172399 0.511888 H\n0.672399 0.963040 0.011888 H\n0.963040 0.352672 0.011888 H\n0.352672 0.672399 0.011888 H\n0.827601 0.147328 0.488112 H\n0.147328 0.536960 0.488112 H\n0.536960 0.827601 0.488112 H\n0.327601 0.036960 0.988112 H\n0.036960 0.647328 0.988112 H\n0.647328 0.327601 0.988112 H\n0.346037 0.939015 0.328216 C\n0.939015 0.386732 0.328216 C\n0.386732 0.346037 0.328216 C\n0.846037 0.886732 0.828216 C\n0.886732 0.439015 0.828216 C\n0.439015 0.846037 0.828216 C\n0.653963 0.060985 0.671784 C\n0.060985 0.613268 0.671784 C\n0.613268 0.653963 0.671784 C\n0.153963 0.113268 0.171784 C\n0.113268 0.560985 0.171784 C\n0.560985 0.153963 0.171784 C\n0.455924 0.871478 0.167933 C\n0.871478 0.504664 0.167933 C\n0.504664 0.455924 0.167933 C\n0.955924 0.004664 0.667933 C\n0.004664 0.371478 0.667933 C\n0.371478 0.955924 0.667933 C\n0.544076 0.128522 0.832067 C\n0.128522 0.495336 0.832067 C\n0.495336 0.544076 0.832067 C\n0.044076 0.995336 0.332067 C\n0.995336 0.628522 0.332067 C\n0.628522 0.044076 0.332067 C\n0.265176 0.808556 0.502214 C\n0.808556 0.424055 0.502214 C\n0.424055 0.265176 0.502214 C\n0.765176 0.924055 0.002214 C\n0.924055 0.308556 0.002214 C\n0.308556 0.765176 0.002214 C\n0.734824 0.191444 0.497786 C\n0.191444 0.575945 0.497786 C\n0.575945 0.734824 0.497786 C\n0.234824 0.075945 0.997786 C\n0.075945 0.691444 0.997786 C\n0.691444 0.234824 0.997786 C\n0.285511 0.046628 0.385057 S\n0.046628 0.282805 0.385057 S\n0.282805 0.285511 0.385057 S\n0.785511 0.782805 0.885057 S\n0.782805 0.546628 0.885057 S\n0.546628 0.785511 0.885057 S\n0.714489 0.953372 0.614943 S\n0.953372 0.717195 0.614943 S\n0.717195 0.714489 0.614943 S\n0.214489 0.217195 0.114943 S\n0.217195 0.453372 0.114943 S\n0.453372 0.214489 0.114943 S\n0.407772 0.955448 0.222871 N\n0.955448 0.413909 0.222871 N\n0.413909 0.407772 0.222871 N\n0.907772 0.913909 0.722871 N\n0.913909 0.455448 0.722871 N\n0.455448 0.907772 0.722871 N\n0.592228 0.044552 0.777129 N\n0.044552 0.586091 0.777129 N\n0.586091 0.592228 0.777129 N\n0.092228 0.086091 0.277129 N\n0.086091 0.544552 0.277129 N\n0.544552 0.092228 0.277129 N\n0.333908 0.835925 0.388746 N\n0.835925 0.441421 0.388746 N\n0.441421 0.333908 0.388746 N\n0.833908 0.941421 0.888746 N\n0.941421 0.335925 0.888746 N\n0.335925 0.833908 0.888746 N\n0.666092 0.164075 0.611254 N\n0.164075 0.558579 0.611254 N\n0.558579 0.666092 0.611254 N\n0.166092 0.058579 0.111254 N\n0.058579 0.664075 0.111254 N\n0.664075 0.166092 0.111254 N\n0.552674 0.552674 0.341977 N\n0.052674 0.052674 0.841977 N\n0.447326 0.447326 0.658023 N\n0.947326 0.947326 0.158023 N\n0.611298 0.598172 0.341716 O\n0.598172 0.448814 0.341716 O\n0.448814 0.611298 0.341716 O\n0.111298 0.948814 0.841716 O\n0.948814 0.098172 0.841716 O\n0.098172 0.111298 0.841716 O\n0.388702 0.401828 0.658284 O\n0.401828 0.551186 0.658284 O\n0.551186 0.388702 0.658284 O\n0.888702 0.051186 0.158284 O\n0.051186 0.901828 0.158284 O\n0.901828 0.888702 0.158284 O\n",
"nsites": 186,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.2639458998183046,
"density_atomic": 0.08763686044363277,
"volume": 2122.3946072284675,
"volume_molar": 6.8716984263412595,
"formula_full": "Ni2 H96 C36 S12 N28 O12",
"formula_reduced": "NiH48C18S6(N7O3)2",
"formula_anonymous": "AB6C6D14E18F48",
"energy": -1061.77155622,
"energy_per_atom": -5.708449226989248,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1042.40955622,
"band_gap": 2.7413,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.285000Z",
"spacegroup": 167
},
{
"id": "mp-1197618",
"created_at": "2022-09-04T14:45:22.132360Z",
"structure_string": "La32 Mo42 O112\n1.0\n0.051600 0.000000 -13.734289\n0.000000 -13.731170 0.000000\n-13.567064 0.000000 2.375516\nLa Mo O\n32 42 112\ndirect\n0.218911 0.616640 0.634516 La\n0.281089 0.116640 0.365484 La\n0.781089 0.383360 0.365484 La\n0.718911 0.883360 0.634516 La\n0.226554 0.806279 0.861010 La\n0.273446 0.306279 0.138990 La\n0.773446 0.193721 0.138990 La\n0.726554 0.693721 0.861010 La\n0.425769 0.812922 0.671310 La\n0.074231 0.312922 0.328690 La\n0.574231 0.187078 0.328690 La\n0.925769 0.687078 0.671310 La\n0.450062 0.608557 0.888154 La\n0.049938 0.108557 0.111846 La\n0.549938 0.391443 0.111846 La\n0.950062 0.891443 0.888154 La\n0.858215 0.667612 0.358024 La\n0.641785 0.167612 0.641976 La\n0.141785 0.332388 0.641976 La\n0.358215 0.832388 0.358024 La\n0.367575 0.593273 0.151998 La\n0.132425 0.093273 0.848002 La\n0.632425 0.406727 0.848002 La\n0.867575 0.906727 0.151998 La\n0.362538 0.328199 0.873658 La\n0.137462 0.828199 0.126342 La\n0.637462 0.671801 0.126342 La\n0.862538 0.171801 0.873658 La\n0.145406 0.623721 0.321664 La\n0.354594 0.123721 0.678336 La\n0.854594 0.376279 0.678336 La\n0.645406 0.876279 0.321664 La\n0.282163 0.424278 0.477085 Mo\n0.217837 0.924278 0.522915 Mo\n0.717837 0.575722 0.522915 Mo\n0.782163 0.075722 0.477085 Mo\n0.074437 0.785787 0.486027 Mo\n0.425563 0.285787 0.513973 Mo\n0.925563 0.214213 0.513973 Mo\n0.574437 0.714213 0.486027 Mo\n0.430555 0.435474 0.648863 Mo\n0.069445 0.935474 0.351137 Mo\n0.569445 0.564526 0.351137 Mo\n0.930555 0.064526 0.648863 Mo\n0.586232 0.590299 0.647644 Mo\n0.913768 0.090299 0.352356 Mo\n0.413768 0.409701 0.352356 Mo\n0.086232 0.909701 0.647644 Mo\n0.574006 0.430546 0.513411 Mo\n0.925994 0.930546 0.486589 Mo\n0.425994 0.569454 0.486589 Mo\n0.074006 0.069454 0.513411 Mo\n0.217307 0.497035 0.959124 Mo\n0.282693 0.997035 0.040876 Mo\n0.782693 0.502965 0.040876 Mo\n0.717307 0.002965 0.959124 Mo\n0.074690 0.506025 0.799620 Mo\n0.425310 0.006025 0.200380 Mo\n0.925310 0.493975 0.200380 Mo\n0.574690 0.993975 0.799620 Mo\n0.934747 0.648852 0.071476 Mo\n0.565253 0.148852 0.928524 Mo\n0.065253 0.351148 0.928524 Mo\n0.434747 0.851148 0.071476 Mo\n0.081695 0.643275 0.947782 Mo\n0.418305 0.143275 0.052218 Mo\n0.918305 0.356725 0.052218 Mo\n0.581695 0.856725 0.947782 Mo\n0.074502 0.489981 0.084641 Mo\n0.425498 0.989981 0.915359 Mo\n0.925498 0.510019 0.915359 Mo\n0.574502 0.010019 0.084641 Mo\n-0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.734869 0.589243 0.670078 O\n0.765131 0.089243 0.329922 O\n0.265131 0.410757 0.329922 O\n0.234869 0.910757 0.670078 O\n0.276785 0.441030 0.625321 O\n0.223215 0.941030 0.374679 O\n0.723215 0.558970 0.374679 O\n0.776785 0.058970 0.625321 O\n0.227903 0.073309 0.529908 O\n0.272097 0.573309 0.470092 O\n0.772097 0.926691 0.470092 O\n0.727903 0.426691 0.529908 O\n0.224314 0.775881 0.511531 O\n0.275686 0.275881 0.488469 O\n0.775686 0.224119 0.488469 O\n0.724314 0.724119 0.511531 O\n0.876670 0.581867 0.538478 O\n0.623330 0.081867 0.461522 O\n0.123330 0.418133 0.461522 O\n0.376670 0.918133 0.538478 O\n0.086517 0.762030 0.636293 O\n0.413483 0.262030 0.363706 O\n0.913483 0.237970 0.363706 O\n0.586517 0.737970 0.636293 O\n0.934112 0.216197 0.660928 O\n0.565888 0.716197 0.339072 O\n0.065888 0.783803 0.339072 O\n0.434112 0.283803 0.660928 O\n0.072640 0.221068 0.515605 O\n0.427360 0.721068 0.484395 O\n0.927360 0.778932 0.484395 O\n0.572640 0.278932 0.515605 O\n0.931994 0.366565 0.535056 O\n0.568006 0.866565 0.464944 O\n0.068006 0.633435 0.464944 O\n0.431994 0.133435 0.535056 O\n0.930550 0.906766 0.637670 O\n0.569450 0.406766 0.362330 O\n0.069450 0.093234 0.362330 O\n0.430550 0.593234 0.637670 O\n0.090355 0.062584 0.667400 O\n0.409645 0.562584 0.332600 O\n0.909645 0.937416 0.332600 O\n0.590355 0.437416 0.667400 O\n0.951311 0.051632 0.801523 O\n0.548689 0.551632 0.198477 O\n0.048689 0.948368 0.198477 O\n0.451311 0.448368 0.801523 O\n0.089343 0.905102 0.796764 O\n0.410657 0.405102 0.203236 O\n0.910657 0.094898 0.203236 O\n0.589343 0.594898 0.796764 O\n0.237877 0.640261 0.971233 O\n0.262123 0.140261 0.028767 O\n0.762123 0.359739 0.028767 O\n0.737877 0.859739 0.971233 O\n0.218585 0.345646 0.957572 O\n0.281415 0.845646 0.042428 O\n0.781415 0.654354 0.042428 O\n0.718585 0.154354 0.957572 O\n0.272236 0.981745 0.890571 O\n0.227764 0.481745 0.109429 O\n0.727764 0.018255 0.109429 O\n0.772236 0.518255 0.890571 O\n0.223514 0.491045 0.814104 O\n0.276486 0.991045 0.185896 O\n0.776486 0.508955 0.185896 O\n0.723514 0.008955 0.814104 O\n0.879254 0.004194 0.988128 O\n0.620746 0.504194 0.011872 O\n0.120746 0.995806 0.011872 O\n0.379254 0.495806 0.988128 O\n0.081625 0.654736 0.797434 O\n0.418375 0.154736 0.202566 O\n0.918375 0.345264 0.202566 O\n0.581625 0.845264 0.797434 O\n0.051971 0.361914 0.773431 O\n0.448029 0.861914 0.226569 O\n0.948029 0.638086 0.226569 O\n0.551971 0.138086 0.773431 O\n0.924233 0.523553 0.761536 O\n0.575767 0.023553 0.238464 O\n0.075767 0.476447 0.238464 O\n0.424233 0.976447 0.761536 O\n0.082470 0.514375 0.646278 O\n0.417530 0.014375 0.353722 O\n0.917530 0.485625 0.353722 O\n0.582470 0.985625 0.646278 O\n0.922370 0.662867 0.914245 O\n0.577630 0.162867 0.085755 O\n0.077630 0.337133 0.085755 O\n0.422370 0.837133 0.914245 O\n0.906632 0.356843 0.892871 O\n0.593368 0.856843 0.107129 O\n0.093368 0.643157 0.107129 O\n0.406632 0.143157 0.892871 O\n0.047044 0.203041 0.925532 O\n0.452956 0.703041 0.074468 O\n0.952956 0.796959 0.074468 O\n0.547044 0.296959 0.925532 O\n0.091870 0.789000 0.954618 O\n0.408130 0.289000 0.045382 O\n0.908130 0.211000 0.045382 O\n0.591870 0.711000 0.954618 O\n0.745431 0.274250 0.746797 O\n0.754569 0.774250 0.253203 O\n0.254569 0.725750 0.253203 O\n0.245431 0.225750 0.746797 O\n0.823620 0.791251 0.756340 O\n0.676380 0.291251 0.243660 O\n0.176380 0.208749 0.243660 O\n0.323620 0.708749 0.756340 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 6.667345368436639,
"density_atomic": 0.07274432728983207,
"volume": 2556.9004062533736,
"volume_molar": 8.278502234279031,
"formula_full": "La32 Mo42 O112",
"formula_reduced": "La16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1647.74617056,
"energy_per_atom": -8.85885037935484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1436.31817056,
"band_gap": 0.5984999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.880000Z",
"spacegroup": 14
},
{
"id": "mp-680143",
"created_at": "2022-09-04T14:39:33.182020Z",
"structure_string": "Ge18 Pb66 O102\n1.0\n7.457529 0.009228 -0.671732\n-2.736536 20.060858 -0.836253\n-0.000921 -0.007659 22.618643\nGe Pb O\n18 66 102\ndirect\n0.112658 0.222169 0.576698 Ge\n0.114716 0.028709 0.854468 Ge\n0.165259 0.445648 0.423595 Ge\n0.885284 0.971291 0.145532 Ge\n0.517902 0.110182 0.417205 Ge\n0.080035 0.506540 0.845343 Ge\n0.782212 0.359907 0.850403 Ge\n0.834741 0.554352 0.576405 Ge\n0.408212 0.175772 0.853692 Ge\n0.919965 0.493460 0.154657 Ge\n0.217788 0.640093 0.149597 Ge\n0.761378 0.840874 0.855415 Ge\n0.549440 0.305020 0.149937 Ge\n0.591788 0.824228 0.146308 Ge\n0.482098 0.889818 0.582795 Ge\n0.450560 0.694980 0.850063 Ge\n0.887342 0.777831 0.423302 Ge\n0.238622 0.159126 0.144585 Ge\n0.088535 0.416235 0.995097 Pb\n0.307458 0.460555 0.722032 Pb\n0.918953 0.884608 0.294297 Pb\n0.111771 0.710189 0.298741 Pb\n0.252221 0.749073 0.008049 Pb\n0.660014 0.622248 0.720133 Pb\n0.947562 0.611250 0.420752 Pb\n0.319767 0.274407 0.413437 Pb\n0.680233 0.725593 0.586563 Pb\n0.408317 0.883175 0.281159 Pb\n0.588480 0.519287 0.862940 Pb\n0.293781 0.953659 0.726848 Pb\n0.287622 0.351566 0.863859 Pb\n0.629891 0.015425 0.863416 Pb\n0.712378 0.648434 0.136141 Pb\n0.986561 0.787798 0.721539 Pb\n0.013439 0.212202 0.278461 Pb\n0.832435 0.370620 0.301247 Pb\n0.920942 0.196384 0.862060 Pb\n0.512652 0.377685 0.572100 Pb\n0.434987 0.286158 0.718124 Pb\n0.692542 0.539445 0.277968 Pb\n0.339986 0.377752 0.279867 Pb\n0.585364 0.417846 0.007637 Pb\n0.706219 0.046341 0.273152 Pb\n0.370109 0.984575 0.136584 Pb\n0.411520 0.480713 0.137060 Pb\n0.913650 0.086902 0.006635 Pb\n0.565013 0.713842 0.281876 Pb\n0.166339 0.725478 0.557667 Pb\n0.081047 0.115392 0.705703 Pb\n0.221585 0.954814 0.441805 Pb\n0.643537 0.456173 0.424530 Pb\n0.167565 0.629380 0.698753 Pb\n0.789143 0.454694 0.703859 Pb\n0.747843 0.149822 0.134652 Pb\n0.052438 0.388750 0.579248 Pb\n0.987007 0.877344 0.578503 Pb\n0.717033 0.953353 0.414685 Pb\n0.414636 0.582154 0.992363 Pb\n0.210857 0.545306 0.296141 Pb\n0.356463 0.543827 0.575470 Pb\n0.252157 0.850178 0.865348 Pb\n0.754887 0.748495 0.997484 Pb\n0.051050 0.323546 0.136935 Pb\n0.591683 0.116825 0.718841 Pb\n0.487348 0.622315 0.427900 Pb\n0.086350 0.913098 0.993365 Pb\n0.888229 0.289811 0.701259 Pb\n0.410730 0.081477 0.997755 Pb\n0.522625 0.213399 0.288328 Pb\n0.199145 0.048085 0.286017 Pb\n0.477375 0.786601 0.711672 Pb\n0.833661 0.274522 0.442333 Pb\n0.948950 0.676454 0.863065 Pb\n0.800855 0.951915 0.713983 Pb\n0.282967 0.046647 0.585315 Pb\n0.589270 0.918523 0.002245 Pb\n0.079058 0.803616 0.137940 Pb\n0.012993 0.122656 0.421497 Pb\n0.584566 0.202631 0.574725 Pb\n0.245113 0.251505 0.002516 Pb\n0.778415 0.045186 0.558195 Pb\n0.747779 0.250927 0.991951 Pb\n0.911465 0.583765 0.004903 Pb\n0.415434 0.797369 0.425275 Pb\n0.299163 0.688152 0.216015 O\n0.239042 0.302249 0.601012 O\n0.362355 0.477242 0.038786 O\n0.968689 0.591312 0.315706 O\n0.920299 0.431105 0.823931 O\n0.392081 0.783659 0.321190 O\n0.623947 0.179360 0.893236 O\n0.277666 0.234057 0.883469 O\n0.313398 0.058379 0.689767 O\n0.590780 0.773418 0.869179 O\n0.976907 0.105230 0.310659 O\n0.267569 0.483845 0.890215 O\n0.879925 0.791826 0.499756 O\n0.315409 0.854512 0.963144 O\n0.423626 0.903403 0.395606 O\n0.641830 0.060340 0.372950 O\n0.926910 0.433323 0.402129 O\n0.385751 0.565638 0.682105 O\n0.197951 0.962740 0.891641 O\n0.969118 0.193333 0.960976 O\n0.552394 0.633748 0.888647 O\n0.031311 0.408688 0.684294 O\n0.637645 0.522758 0.961214 O\n0.358170 0.939660 0.627050 O\n0.706224 0.730767 0.691394 O\n0.030882 0.806667 0.039024 O\n0.604741 0.390310 0.885889 O\n0.043889 0.437428 0.117649 O\n0.397389 0.056270 0.464205 O\n0.308074 0.357991 0.962110 O\n0.802049 0.037260 0.108359 O\n0.040021 0.178368 0.103468 O\n0.981235 0.773484 0.616415 O\n0.576374 0.096597 0.604394 O\n0.741167 0.475507 0.601149 O\n0.108360 0.769466 0.400289 O\n0.018765 0.226516 0.383585 O\n0.376053 0.820640 0.106764 O\n0.594801 0.821984 0.224728 O\n0.930349 0.061805 0.883482 O\n0.073090 0.566677 0.597871 O\n0.433546 0.683129 0.771032 O\n0.334548 0.707129 0.641563 O\n0.639558 0.849139 0.627769 O\n0.956111 0.562572 0.882351 O\n0.690135 0.907798 0.130795 O\n0.139176 0.532628 0.775143 O\n0.654469 0.351757 0.663274 O\n0.602611 0.943730 0.535795 O\n0.409220 0.226582 0.130821 O\n0.667214 0.908794 0.886652 O\n0.345531 0.648243 0.336726 O\n0.614249 0.434362 0.317895 O\n0.079701 0.568895 0.176069 O\n0.747373 0.617758 0.619129 O\n0.924153 0.315032 0.895789 O\n0.023093 0.894770 0.689341 O\n0.917794 0.026735 0.646511 O\n0.405199 0.178016 0.775272 O\n0.311782 0.831545 0.540847 O\n0.228121 0.442020 0.500169 O\n0.360442 0.150861 0.372231 O\n0.309865 0.092202 0.869205 O\n0.891640 0.230534 0.599711 O\n0.063165 0.011857 0.776126 O\n0.750572 0.285116 0.121785 O\n0.252627 0.382242 0.380871 O\n0.700837 0.311848 0.783985 O\n0.120075 0.208174 0.500244 O\n0.370626 0.974871 0.038909 O\n0.760958 0.697751 0.398988 O\n0.038517 0.314235 0.039006 O\n0.771879 0.557980 0.499831 O\n0.332851 0.442373 0.617353 O\n0.395259 0.609690 0.114111 O\n0.959979 0.821632 0.896532 O\n0.684591 0.145488 0.036856 O\n0.075847 0.684968 0.104211 O\n0.332786 0.091206 0.113348 O\n0.722334 0.765943 0.116531 O\n0.211528 0.153643 0.220937 O\n0.686602 0.941621 0.310233 O\n0.936835 0.988143 0.223874 O\n0.961483 0.685765 0.960994 O\n0.788472 0.846357 0.779063 O\n0.205787 0.159376 0.618419 O\n0.607919 0.216341 0.678810 O\n0.732431 0.516155 0.109785 O\n0.688218 0.168455 0.459153 O\n0.069651 0.938195 0.116518 O\n0.082206 0.973265 0.353489 O\n0.293776 0.269233 0.308606 O\n0.665452 0.292871 0.358437 O\n0.794213 0.840624 0.381581 O\n0.667149 0.557627 0.382647 O\n0.566454 0.316871 0.228968 O\n0.629374 0.025129 0.961091 O\n0.860824 0.467372 0.224857 O\n0.447606 0.366252 0.111353 O\n0.258833 0.524493 0.398851 O\n0.249428 0.714884 0.878215 O\n0.691926 0.642009 0.037890 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 8.152029640875607,
"density_atomic": 0.05495891747645135,
"volume": 3384.3461359968887,
"volume_molar": 10.957531619105037,
"formula_full": "Ge18 Pb66 O102",
"formula_reduced": "Ge3Pb11O17",
"formula_anonymous": "A3B11C17",
"energy": -1146.38460823,
"energy_per_atom": -6.163358108763441,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.31060823,
"band_gap": 2.1855999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.455000Z",
"spacegroup": 2
}
]
}