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=12160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12158",
"results": [
{
"id": "mp-705014",
"created_at": "2022-09-04T14:47:00.405023Z",
"structure_string": "Ni8 P16 C44 S8 O12 F96\n1.0\n10.591614 0.000000 0.000000\n0.000000 14.414952 0.000000\n0.000000 0.000000 19.008355\nNi P C S O F\n8 16 44 8 12 96\ndirect\n0.008473 0.202284 0.181981 Ni\n0.008473 0.797716 0.681981 Ni\n0.991527 0.202284 0.318019 Ni\n0.491527 0.702284 0.181981 Ni\n0.508473 0.297716 0.818019 Ni\n0.991527 0.797716 0.818019 Ni\n0.491527 0.297716 0.681981 Ni\n0.508473 0.702284 0.318019 Ni\n0.139336 0.902163 0.836602 P\n0.299416 0.351888 0.680192 P\n0.200584 0.851888 0.680192 P\n0.799416 0.148112 0.319808 P\n0.360664 0.402163 0.836602 P\n0.200584 0.148112 0.180192 P\n0.139336 0.097837 0.336602 P\n0.860664 0.902163 0.663398 P\n0.700584 0.351888 0.819808 P\n0.799416 0.851888 0.819808 P\n0.639336 0.402163 0.663398 P\n0.299416 0.648112 0.180192 P\n0.860664 0.097837 0.163398 P\n0.700584 0.648112 0.319808 P\n0.360664 0.597837 0.336602 P\n0.639336 0.597837 0.163398 P\n0.823350 0.746451 0.323881 C\n0.000000 0.699196 0.750000 C\n0.250091 0.369909 0.913206 C\n0.823350 0.253549 0.823881 C\n0.323350 0.246451 0.176119 C\n0.892985 0.973108 0.132808 C\n0.176650 0.253549 0.676119 C\n0.502315 0.222996 0.607037 C\n0.749909 0.630091 0.086794 C\n0.497685 0.222996 0.892963 C\n0.234993 0.422255 0.601954 C\n0.002315 0.722996 0.892963 C\n0.676650 0.753549 0.823881 C\n0.392985 0.473108 0.367192 C\n0.765007 0.577745 0.398046 C\n0.734993 0.922255 0.898046 C\n0.676650 0.246451 0.323881 C\n0.323350 0.753549 0.676119 C\n0.749909 0.369909 0.586794 C\n0.500000 0.199196 0.750000 C\n0.892985 0.026892 0.632808 C\n0.734993 0.077745 0.398046 C\n0.750091 0.130091 0.086794 C\n0.607015 0.473108 0.132808 C\n0.497685 0.777004 0.392963 C\n0.392985 0.526892 0.867192 C\n0.107015 0.026892 0.867192 C\n0.500000 0.800804 0.250000 C\n0.234993 0.577745 0.101954 C\n0.997685 0.722996 0.607037 C\n0.000000 0.300804 0.250000 C\n0.750091 0.869909 0.586794 C\n0.502315 0.777004 0.107037 C\n0.249909 0.869909 0.913206 C\n0.249909 0.130091 0.413206 C\n0.265007 0.077745 0.101954 C\n0.107015 0.973108 0.367192 C\n0.250091 0.630091 0.413206 C\n0.176650 0.746451 0.176119 C\n0.607015 0.526892 0.632808 C\n0.765007 0.422255 0.898046 C\n0.997685 0.277004 0.107037 C\n0.265007 0.922255 0.601954 C\n0.002315 0.277004 0.392963 C\n0.219686 0.565920 0.260985 S\n0.219686 0.434080 0.760985 S\n0.719686 0.934080 0.739015 S\n0.780314 0.434080 0.739015 S\n0.280314 0.065920 0.260985 S\n0.280314 0.934080 0.760985 S\n0.719686 0.065920 0.239015 S\n0.780314 0.565920 0.239015 S\n0.495426 0.825536 0.441411 O\n0.000000 0.617489 0.750000 O\n0.500000 0.117489 0.750000 O\n0.504574 0.825536 0.058589 O\n0.995426 0.674464 0.558589 O\n0.004574 0.325536 0.441411 O\n0.500000 0.882511 0.250000 O\n0.504574 0.174464 0.558589 O\n0.004574 0.674464 0.941411 O\n0.995426 0.325536 0.058589 O\n0.000000 0.382511 0.250000 O\n0.495426 0.174464 0.941411 O\n0.556303 0.526184 0.567167 F\n0.211806 0.081296 0.868592 F\n0.110161 0.557162 0.106039 F\n0.254286 0.626814 0.041725 F\n0.389839 0.057162 0.106039 F\n0.195927 0.713324 0.398347 F\n0.181764 0.139935 0.473460 F\n0.254286 0.373186 0.541725 F\n0.211806 0.918704 0.368592 F\n0.711806 0.581296 0.631408 F\n0.556303 0.473816 0.067167 F\n0.201052 0.996403 0.097189 F\n0.701052 0.496403 0.402811 F\n0.389839 0.942838 0.606039 F\n0.201052 0.003597 0.597189 F\n0.554620 0.218150 0.324155 F\n0.610161 0.942838 0.893961 F\n0.693374 0.697731 0.766791 F\n0.977180 0.933075 0.177412 F\n0.943697 0.026184 0.567167 F\n0.193374 0.197731 0.733209 F\n0.306626 0.302269 0.233209 F\n0.804073 0.713324 0.101653 F\n0.054620 0.281850 0.675845 F\n0.788194 0.081296 0.631408 F\n0.054620 0.718150 0.175845 F\n0.318236 0.639935 0.473460 F\n0.943697 0.973816 0.067167 F\n0.298948 0.496403 0.097189 F\n0.554620 0.781850 0.824155 F\n0.745714 0.373186 0.958275 F\n0.788194 0.918704 0.131408 F\n0.843834 0.568149 0.074357 F\n0.754286 0.873186 0.958275 F\n0.245714 0.126814 0.041725 F\n0.056303 0.026184 0.932833 F\n0.681764 0.639935 0.026540 F\n0.181764 0.860065 0.973460 F\n0.693374 0.302269 0.266791 F\n0.656166 0.931851 0.574357 F\n0.701052 0.503597 0.902811 F\n0.843834 0.431851 0.574357 F\n0.798948 0.996403 0.402811 F\n0.745714 0.626814 0.458275 F\n0.806626 0.802269 0.266791 F\n0.522820 0.566925 0.677412 F\n0.193374 0.802269 0.233209 F\n0.443697 0.473816 0.432833 F\n0.803501 0.201746 0.882694 F\n0.696499 0.701746 0.882694 F\n0.022820 0.933075 0.322588 F\n0.945380 0.718150 0.324155 F\n0.303501 0.701746 0.617306 F\n0.977180 0.066925 0.677412 F\n0.818236 0.860065 0.526540 F\n0.303501 0.298254 0.117306 F\n0.477180 0.433075 0.322588 F\n0.803501 0.798254 0.382694 F\n0.022820 0.066925 0.822588 F\n0.196499 0.798254 0.117306 F\n0.477180 0.566925 0.822588 F\n0.304073 0.213324 0.398347 F\n0.798948 0.003597 0.902811 F\n0.196499 0.201746 0.617306 F\n0.445380 0.781850 0.675845 F\n0.318236 0.360065 0.973460 F\n0.056303 0.973816 0.432833 F\n0.298948 0.503597 0.597189 F\n0.711806 0.418704 0.131408 F\n0.110161 0.442838 0.606039 F\n0.343834 0.068149 0.425643 F\n0.695927 0.213324 0.101653 F\n0.156166 0.568149 0.425643 F\n0.681764 0.360065 0.526540 F\n0.945380 0.281850 0.824155 F\n0.610161 0.057162 0.393961 F\n0.656166 0.068149 0.074357 F\n0.889839 0.557162 0.393961 F\n0.443697 0.526184 0.932833 F\n0.696499 0.298254 0.382694 F\n0.889839 0.442838 0.893961 F\n0.343834 0.931851 0.925643 F\n0.818236 0.139935 0.026540 F\n0.288194 0.581296 0.868592 F\n0.245714 0.873186 0.541725 F\n0.304073 0.786676 0.898347 F\n0.195927 0.286676 0.898347 F\n0.306626 0.697731 0.733209 F\n0.156166 0.431851 0.925643 F\n0.804073 0.286676 0.601653 F\n0.695927 0.786676 0.601653 F\n0.754286 0.126814 0.458275 F\n0.445380 0.218150 0.175845 F\n0.806626 0.197731 0.766791 F\n0.288194 0.418704 0.368592 F\n0.522820 0.433075 0.177412 F\n",
"nsites": 184,
"nelements": 6,
"elements": [
"Ni",
"P",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Ni-O-P-S",
"density": 2.1547885302532945,
"density_atomic": 0.06340126792663141,
"volume": 2902.150162247964,
"volume_molar": 9.49845477375765,
"formula_full": "Ni8 P16 C44 S8 O12 F96",
"formula_reduced": "Ni2P4C11S2(OF8)3",
"formula_anonymous": "A2B2C3D4E11F24",
"energy": -1076.59129021,
"energy_per_atom": -5.851039620706521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -999.64329021,
"band_gap": 4.396599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.688000Z",
"spacegroup": 60
},
{
"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-728306",
"created_at": "2022-09-04T14:46:24.445123Z",
"structure_string": "Na8 Co8 P24 H64 O80\n1.0\n9.174876 0.000000 0.000000\n0.000000 14.919746 0.000000\n0.000000 0.000000 14.956054\nNa Co P H O\n8 8 24 64 80\ndirect\n0.062369 0.658010 0.068366 Na\n0.562369 0.841990 0.931634 Na\n0.937631 0.158010 0.431634 Na\n0.437631 0.341990 0.568366 Na\n0.937631 0.341990 0.931634 Na\n0.437631 0.158010 0.068366 Na\n0.062369 0.841990 0.568366 Na\n0.562369 0.658010 0.431634 Na\n0.948258 0.840822 0.953557 Co\n0.448258 0.659178 0.046443 Co\n0.051742 0.340822 0.546443 Co\n0.551742 0.159178 0.453557 Co\n0.051742 0.159178 0.046443 Co\n0.551742 0.340822 0.953557 Co\n0.948258 0.659178 0.453557 Co\n0.448258 0.840822 0.546443 Co\n0.726165 0.531142 0.990671 P\n0.226165 0.968858 0.009329 P\n0.273835 0.031142 0.509329 P\n0.773835 0.468858 0.490671 P\n0.273835 0.468858 0.009329 P\n0.773835 0.031142 0.990671 P\n0.726165 0.968858 0.490671 P\n0.226165 0.531142 0.509329 P\n0.235910 0.722487 0.881877 P\n0.735910 0.777513 0.118123 P\n0.764090 0.222487 0.618123 P\n0.264090 0.277514 0.381877 P\n0.764090 0.277514 0.118123 P\n0.264090 0.222487 0.881877 P\n0.235910 0.777513 0.381877 P\n0.735910 0.722487 0.618123 P\n0.965132 0.528896 0.262428 P\n0.465132 0.971104 0.737572 P\n0.034868 0.028896 0.237572 P\n0.534868 0.471104 0.762428 P\n0.034868 0.471104 0.737572 P\n0.534868 0.028896 0.262428 P\n0.965132 0.971104 0.762428 P\n0.465132 0.528896 0.237572 P\n0.752691 0.544696 0.082181 H\n0.252691 0.955304 0.917819 H\n0.247309 0.044696 0.417819 H\n0.747309 0.455304 0.582181 H\n0.247309 0.455304 0.917819 H\n0.747309 0.044696 0.082181 H\n0.752691 0.955304 0.582181 H\n0.252691 0.544696 0.417819 H\n0.226886 0.637669 0.841075 H\n0.726886 0.862331 0.158925 H\n0.773114 0.137669 0.658925 H\n0.273114 0.362331 0.341075 H\n0.773114 0.362331 0.158925 H\n0.273114 0.137669 0.841075 H\n0.226886 0.862331 0.341075 H\n0.726886 0.637669 0.658925 H\n0.811200 0.529767 0.265060 H\n0.311200 0.970233 0.734940 H\n0.188800 0.029767 0.234940 H\n0.688800 0.470233 0.765060 H\n0.188800 0.470233 0.734940 H\n0.688800 0.029767 0.265060 H\n0.811200 0.970233 0.765060 H\n0.311200 0.529767 0.234940 H\n0.915286 0.534025 0.896880 H\n0.415286 0.965975 0.103120 H\n0.084714 0.034025 0.603120 H\n0.584714 0.465975 0.396880 H\n0.084714 0.465975 0.103120 H\n0.584714 0.034025 0.896880 H\n0.915286 0.965975 0.396880 H\n0.415286 0.534025 0.603120 H\n0.147862 0.833595 0.802605 H\n0.647862 0.666405 0.197395 H\n0.852138 0.333595 0.697395 H\n0.352138 0.166405 0.302605 H\n0.852138 0.166405 0.197395 H\n0.352138 0.333595 0.802605 H\n0.147862 0.666405 0.302605 H\n0.647862 0.833595 0.697395 H\n0.974846 0.420120 0.360817 H\n0.474846 0.079880 0.639183 H\n0.025154 0.920120 0.139183 H\n0.525154 0.579880 0.860817 H\n0.025154 0.579880 0.639183 H\n0.525154 0.920120 0.360817 H\n0.974846 0.079880 0.860817 H\n0.474846 0.420120 0.139183 H\n0.297742 0.735320 0.184748 H\n0.797742 0.764680 0.815252 H\n0.702258 0.235320 0.315252 H\n0.202258 0.264680 0.684748 H\n0.702258 0.264680 0.815252 H\n0.202258 0.235320 0.184748 H\n0.297742 0.764680 0.684748 H\n0.797742 0.735320 0.315252 H\n0.303388 0.801921 0.101744 H\n0.803388 0.698079 0.898256 H\n0.696612 0.301921 0.398256 H\n0.196612 0.198079 0.601744 H\n0.696612 0.198079 0.898256 H\n0.196612 0.301921 0.101744 H\n0.303388 0.698079 0.601744 H\n0.803388 0.801921 0.398256 H\n0.865873 0.575027 0.943909 O\n0.365873 0.924973 0.056091 O\n0.134127 0.075027 0.556091 O\n0.634127 0.424973 0.443909 O\n0.134127 0.424973 0.056091 O\n0.634127 0.075027 0.943909 O\n0.865873 0.924973 0.443909 O\n0.365873 0.575027 0.556091 O\n0.590950 0.585111 0.964880 O\n0.090950 0.914889 0.035120 O\n0.409050 0.085111 0.535120 O\n0.909050 0.414889 0.464880 O\n0.409050 0.414889 0.035120 O\n0.909050 0.085111 0.964880 O\n0.590950 0.914889 0.464880 O\n0.090950 0.585111 0.535120 O\n0.722492 0.431245 0.969849 O\n0.222492 0.068755 0.030151 O\n0.277508 0.931245 0.530151 O\n0.777508 0.568755 0.469849 O\n0.277508 0.568755 0.030151 O\n0.777508 0.931245 0.969849 O\n0.722492 0.068755 0.469849 O\n0.222492 0.431245 0.530151 O\n0.236346 0.791133 0.799320 O\n0.736346 0.708867 0.200680 O\n0.763654 0.291133 0.700680 O\n0.263654 0.208867 0.299320 O\n0.763654 0.208867 0.200680 O\n0.263654 0.291133 0.799320 O\n0.236346 0.708867 0.299320 O\n0.736346 0.791133 0.700680 O\n0.098967 0.738256 0.937025 O\n0.598967 0.761744 0.062975 O\n0.901033 0.238256 0.562975 O\n0.401033 0.261744 0.437025 O\n0.901033 0.261744 0.062975 O\n0.401033 0.238256 0.937025 O\n0.098967 0.761744 0.437025 O\n0.598967 0.738256 0.562975 O\n0.381240 0.729616 0.929936 O\n0.881240 0.770384 0.070064 O\n0.618760 0.229616 0.570064 O\n0.118760 0.270384 0.429936 O\n0.618760 0.270384 0.070064 O\n0.118760 0.229616 0.929936 O\n0.381240 0.770384 0.429936 O\n0.881240 0.729616 0.570064 O\n0.009695 0.432195 0.297885 O\n0.509695 0.067805 0.702115 O\n0.990305 0.932195 0.202115 O\n0.490305 0.567805 0.797885 O\n0.990305 0.567805 0.702115 O\n0.490305 0.932195 0.297885 O\n0.009695 0.067805 0.797885 O\n0.509695 0.432195 0.202115 O\n0.018885 0.536826 0.166990 O\n0.518885 0.963174 0.833010 O\n0.981115 0.036826 0.333010 O\n0.481115 0.463174 0.666990 O\n0.981115 0.463174 0.833010 O\n0.481115 0.036826 0.166990 O\n0.018885 0.963174 0.666990 O\n0.518885 0.536826 0.333010 O\n0.017987 0.603447 0.325497 O\n0.517987 0.896553 0.674503 O\n0.982013 0.103447 0.174503 O\n0.482013 0.396553 0.825497 O\n0.982013 0.396553 0.674503 O\n0.482013 0.103447 0.325497 O\n0.017987 0.896553 0.825497 O\n0.517987 0.603447 0.174503 O\n0.290295 0.738730 0.118965 O\n0.790295 0.761270 0.881035 O\n0.709705 0.238731 0.381035 O\n0.209705 0.261269 0.618965 O\n0.709705 0.261269 0.881035 O\n0.209705 0.238731 0.118965 O\n0.290295 0.761270 0.618965 O\n0.790295 0.738730 0.381035 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-Na-O-P",
"density": 2.2250007113148054,
"density_atomic": 0.08987505423828016,
"volume": 2047.286664352627,
"volume_molar": 6.700569820001301,
"formula_full": "Na8 Co8 P24 H64 O80",
"formula_reduced": "NaCoP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1123.0452291200002,
"energy_per_atom": -6.103506680000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.98122912,
"band_gap": 1.1794999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9989315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.483000Z",
"spacegroup": 61
},
{
"id": "mp-1195410",
"created_at": "2022-09-04T14:41:03.696653Z",
"structure_string": "U8 H72 C16 Se12 N8 O68\n1.0\n11.409376 0.000000 0.000000\n0.000000 11.451869 0.000000\n0.000000 0.000000 17.286588\nU H C Se N O\n8 72 16 12 8 68\ndirect\n0.678335 0.663271 0.458271 U\n0.821665 0.336729 0.958271 U\n0.178335 0.836729 0.541729 U\n0.321665 0.163271 0.041729 U\n0.606602 0.127497 0.509703 U\n0.893398 0.872503 0.009703 U\n0.106602 0.372503 0.490297 U\n0.393398 0.627497 0.990297 U\n0.421782 0.315172 0.454177 H\n0.078218 0.684828 0.954177 H\n0.921782 0.184828 0.545823 H\n0.578218 0.815172 0.045823 H\n0.547215 0.367464 0.440192 H\n0.952785 0.632536 0.940192 H\n0.047215 0.132536 0.559808 H\n0.452785 0.867464 0.059808 H\n0.699837 0.341997 0.154544 H\n0.800163 0.658003 0.654544 H\n0.199837 0.158003 0.845456 H\n0.300163 0.841997 0.345456 H\n0.749094 0.367033 0.244304 H\n0.750906 0.632967 0.744304 H\n0.249094 0.132967 0.755696 H\n0.250906 0.867033 0.255696 H\n0.595051 0.262912 0.281530 H\n0.904949 0.737088 0.781530 H\n0.095051 0.237088 0.718470 H\n0.404949 0.762912 0.218470 H\n0.517297 0.292401 0.193961 H\n0.982703 0.707599 0.693961 H\n0.017297 0.207599 0.806039 H\n0.482703 0.792401 0.306039 H\n0.521307 0.399537 0.269693 H\n0.978693 0.600463 0.769693 H\n0.021307 0.100463 0.730307 H\n0.478693 0.899537 0.230307 H\n0.648749 0.552964 0.248520 H\n0.851251 0.447036 0.748520 H\n0.148749 0.947036 0.751480 H\n0.351251 0.052964 0.251480 H\n0.603592 0.528838 0.149993 H\n0.896408 0.471162 0.649993 H\n0.103592 0.971162 0.850007 H\n0.396408 0.028838 0.350007 H\n0.755992 0.543430 0.172943 H\n0.744008 0.456570 0.672943 H\n0.255992 0.956570 0.827057 H\n0.244008 0.043430 0.327057 H\n0.455953 0.556695 0.786316 H\n0.044047 0.443305 0.286316 H\n0.955953 0.943305 0.213684 H\n0.544047 0.056695 0.713684 H\n0.462065 0.640481 0.707177 H\n0.037935 0.359519 0.207177 H\n0.962065 0.859519 0.292823 H\n0.537935 0.140481 0.792823 H\n0.256204 0.504097 0.763719 H\n0.243796 0.495903 0.263719 H\n0.756204 0.995903 0.236281 H\n0.743796 0.004097 0.736281 H\n0.260106 0.588645 0.675757 H\n0.239894 0.411355 0.175757 H\n0.760106 0.911355 0.324243 H\n0.739894 0.088645 0.824243 H\n0.275501 0.659519 0.767972 H\n0.224499 0.340481 0.267972 H\n0.775501 0.840481 0.232028 H\n0.724499 0.159519 0.732028 H\n0.482629 0.388646 0.722614 H\n0.017371 0.611354 0.222614 H\n0.982629 0.111354 0.277386 H\n0.517371 0.888646 0.777386 H\n0.536633 0.485140 0.648177 H\n0.963367 0.514860 0.148177 H\n0.036633 0.014860 0.351823 H\n0.463367 0.985140 0.851823 H\n0.388744 0.434556 0.646183 H\n0.111256 0.565444 0.146183 H\n0.888744 0.065444 0.353817 H\n0.611256 0.934556 0.853817 H\n0.570351 0.330722 0.239992 C\n0.929649 0.669278 0.739992 C\n0.070351 0.169278 0.760008 C\n0.429649 0.830722 0.260008 C\n0.671177 0.511269 0.193405 C\n0.828823 0.488731 0.693405 C\n0.171177 0.988731 0.806595 C\n0.328823 0.011269 0.306595 C\n0.294172 0.580308 0.734712 C\n0.205828 0.419692 0.234712 C\n0.794172 0.919692 0.265288 C\n0.705828 0.080308 0.765288 C\n0.461171 0.461017 0.683794 C\n0.038829 0.538983 0.183794 C\n0.961171 0.038983 0.316206 C\n0.538829 0.961017 0.816206 C\n0.505524 0.846442 0.597633 Se\n0.994476 0.153558 0.097633 Se\n0.005524 0.653558 0.402367 Se\n0.494476 0.346442 0.902367 Se\n0.854110 0.915443 0.542757 Se\n0.645890 0.084557 0.042757 Se\n0.354110 0.584557 0.457243 Se\n0.145890 0.415443 0.957243 Se\n0.797699 0.360061 0.409958 Se\n0.702301 0.639939 0.909958 Se\n0.297699 0.139939 0.590042 Se\n0.202301 0.860061 0.090042 Se\n0.679396 0.382827 0.206379 N\n0.820604 0.617173 0.706379 N\n0.179396 0.117173 0.793621 N\n0.320604 0.882827 0.293621 N\n0.423892 0.565126 0.730534 N\n0.076108 0.434874 0.230534 N\n0.923892 0.934874 0.269466 N\n0.576108 0.065126 0.769466 N\n0.728536 0.621031 0.553612 O\n0.771464 0.378969 0.053612 O\n0.228536 0.878969 0.446388 O\n0.271464 0.121031 0.946388 O\n0.629013 0.705619 0.363110 O\n0.870987 0.294381 0.863110 O\n0.129013 0.794381 0.636890 O\n0.370987 0.205619 0.136890 O\n0.541025 0.795615 0.509545 O\n0.958975 0.204385 0.009545 O\n0.041025 0.704385 0.490455 O\n0.458975 0.295615 0.990455 O\n0.544607 0.758760 0.668745 O\n0.955393 0.241240 0.168745 O\n0.044607 0.741240 0.331255 O\n0.455393 0.258760 0.831255 O\n0.361127 0.872086 0.602327 O\n0.138873 0.127914 0.102327 O\n0.861127 0.627914 0.397673 O\n0.638873 0.372086 0.897673 O\n0.571593 0.977966 0.607359 O\n0.928407 0.022034 0.107359 O\n0.071593 0.522034 0.392641 O\n0.428407 0.477966 0.892641 O\n0.835713 0.854687 0.627617 O\n0.664287 0.145313 0.127617 O\n0.335713 0.645313 0.372383 O\n0.164287 0.354687 0.872383 O\n0.792078 0.838925 0.469802 O\n0.707922 0.161075 0.969802 O\n0.292078 0.661075 0.530198 O\n0.207922 0.338925 0.030198 O\n0.995847 0.940497 0.520334 O\n0.504153 0.059503 0.020334 O\n0.495847 0.559503 0.479666 O\n0.004153 0.440497 0.979666 O\n0.794846 0.051671 0.539691 O\n0.705154 0.948329 0.039691 O\n0.294846 0.448329 0.460309 O\n0.205154 0.551671 0.960309 O\n0.625173 0.226386 0.590265 O\n0.874827 0.773614 0.090265 O\n0.125173 0.273614 0.409735 O\n0.374827 0.726386 0.909735 O\n0.586069 0.029999 0.429029 O\n0.913931 0.970001 0.929029 O\n0.086069 0.470001 0.570971 O\n0.413931 0.529999 0.070971 O\n0.502426 0.293467 0.441332 O\n0.997574 0.706533 0.941332 O\n0.002426 0.206533 0.558668 O\n0.497574 0.793467 0.058668 O\n0.739236 0.227988 0.428439 O\n0.760764 0.772012 0.928439 O\n0.239236 0.272012 0.571561 O\n0.260764 0.727988 0.071561 O\n0.899317 0.386112 0.478047 O\n0.600683 0.613888 0.978047 O\n0.399317 0.113888 0.521953 O\n0.100683 0.886112 0.021953 O\n0.686469 0.455904 0.419897 O\n0.813531 0.544096 0.919897 O\n0.186469 0.044096 0.580103 O\n0.313531 0.955904 0.080103 O\n0.851896 0.360719 0.321432 O\n0.648104 0.639281 0.821432 O\n0.351896 0.139281 0.678568 O\n0.148104 0.860719 0.178568 O\n",
"nsites": 184,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.1734670800177556,
"density_atomic": 0.08146485288151457,
"volume": 2258.6427580936806,
"volume_molar": 7.392317725975421,
"formula_full": "U8 H72 C16 Se12 N8 O68",
"formula_reduced": "U2H18C4Se3N2O17",
"formula_anonymous": "A2B2C3D4E17F18",
"energy": -1148.54302705,
"energy_per_atom": -6.242081668750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.93902705,
"band_gap": 2.307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2536608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.655000Z",
"spacegroup": 19
},
{
"id": "mp-1195438",
"created_at": "2022-09-04T14:39:16.608061Z",
"structure_string": "Al8 B56 Pd120\n1.0\n-8.316060 -8.316060 8.316060\n-8.316060 8.316060 -8.316060\n8.316060 -8.316060 -8.316060\nAl B Pd\n8 56 120\ndirect\n0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 B\n0.500000 0.750000 0.000000 B\n0.750000 0.000000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.000000 0.500000 0.250000 B\n0.500000 0.250000 -0.000000 B\n0.250000 0.000000 0.500000 B\n0.250000 0.250000 0.250000 B\n0.250000 0.487018 0.737018 B\n0.750000 0.012982 0.762982 B\n0.737018 0.250000 0.487018 B\n0.762982 0.750000 0.012982 B\n0.487018 0.737018 0.250000 B\n0.012982 0.762982 0.750000 B\n0.750000 0.512982 0.262982 B\n0.250000 0.987018 0.237018 B\n0.262982 0.750000 0.512982 B\n0.237018 0.250000 0.987018 B\n0.512982 0.262982 0.750000 B\n0.987018 0.237018 0.250000 B\n0.987018 0.750000 0.237018 B\n0.512982 0.250000 0.262982 B\n0.750000 0.237018 0.987018 B\n0.250000 0.262982 0.512982 B\n0.237018 0.987018 0.750000 B\n0.262982 0.512982 0.250000 B\n0.012982 0.250000 0.762982 B\n0.487018 0.750000 0.737018 B\n0.250000 0.762982 0.012982 B\n0.750000 0.737018 0.487018 B\n0.762982 0.012982 0.250000 B\n0.737018 0.487018 0.750000 B\n0.012022 0.006011 0.256011 B\n0.487978 0.243989 0.493989 B\n0.750000 0.493989 0.006011 B\n0.750000 0.256011 0.243989 B\n0.256011 0.012022 0.006011 B\n0.493989 0.487978 0.243989 B\n0.006011 0.750000 0.493989 B\n0.243989 0.750000 0.256011 B\n0.006011 0.256011 0.012022 B\n0.243989 0.493989 0.487978 B\n0.493989 0.006011 0.750000 B\n0.256011 0.243989 0.750000 B\n0.987978 0.993989 0.743989 B\n0.512022 0.756011 0.506011 B\n0.250000 0.506011 0.993989 B\n0.250000 0.743989 0.756011 B\n0.743989 0.987978 0.993989 B\n0.506011 0.512022 0.756011 B\n0.993989 0.250000 0.506011 B\n0.756011 0.250000 0.743989 B\n0.993989 0.743989 0.987978 B\n0.756011 0.506011 0.512022 B\n0.506011 0.993989 0.250000 B\n0.743989 0.756011 0.250000 B\n0.761201 0.380601 0.630601 Pd\n0.738799 0.869399 0.119399 Pd\n0.750000 0.119399 0.380601 Pd\n0.750000 0.630601 0.869399 Pd\n0.630601 0.761201 0.380601 Pd\n0.119399 0.738799 0.869399 Pd\n0.380601 0.750000 0.119399 Pd\n0.869399 0.750000 0.630601 Pd\n0.380601 0.630601 0.761201 Pd\n0.869399 0.119399 0.738799 Pd\n0.119399 0.380601 0.750000 Pd\n0.630601 0.869399 0.750000 Pd\n0.238799 0.619399 0.369399 Pd\n0.261201 0.130601 0.880601 Pd\n0.250000 0.880601 0.619399 Pd\n0.250000 0.369399 0.130601 Pd\n0.369399 0.238799 0.619399 Pd\n0.880601 0.261201 0.130601 Pd\n0.619399 0.250000 0.880601 Pd\n0.130601 0.250000 0.369399 Pd\n0.619399 0.369399 0.238799 Pd\n0.130601 0.880601 0.261201 Pd\n0.880601 0.619399 0.250000 Pd\n0.369399 0.130601 0.250000 Pd\n0.930221 0.576505 0.852173 Pd\n0.569779 0.921951 0.146283 Pd\n0.775668 0.923495 0.353717 Pd\n0.724332 0.578049 0.647827 Pd\n0.852173 0.930221 0.576505 Pd\n0.146283 0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 Pd\n0.230612 0.637767 0.583188 Pd\n0.054579 0.147424 0.916812 Pd\n0.230612 0.592845 0.147424 Pd\n0.054579 0.907155 0.637767 Pd\n0.269388 0.916812 0.862233 Pd\n0.445421 0.583188 0.352576 Pd\n0.592845 0.147424 0.230612 Pd\n0.907155 0.637767 0.054579 Pd\n0.916812 0.862233 0.269388 Pd\n0.583188 0.352576 0.445421 Pd\n0.147424 0.230612 0.592845 Pd\n0.637767 0.054579 0.907155 Pd\n0.862233 0.269388 0.916812 Pd\n0.352576 0.445421 0.583188 Pd\n0.769388 0.407155 0.852576 Pd\n0.945421 0.092845 0.362233 Pd\n0.730612 0.083188 0.137767 Pd\n0.554579 0.416812 0.647424 Pd\n0.407155 0.852576 0.769388 Pd\n0.092845 0.362233 0.945421 Pd\n0.083188 0.137767 0.730612 Pd\n0.416812 0.647424 0.554579 Pd\n0.852576 0.769388 0.407155 Pd\n0.362233 0.945421 0.092845 Pd\n0.137767 0.730612 0.083188 Pd\n0.647424 0.554579 0.416812 Pd\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Al",
"B",
"Pd"
],
"chemical_system": "Al-B-Pd",
"density": 9.810904117330725,
"density_atomic": 0.07998434440138012,
"volume": 2300.4501865595726,
"volume_molar": 7.529149366755438,
"formula_full": "Al8 B56 Pd120",
"formula_reduced": "AlB7Pd15",
"formula_anonymous": "AB7C15",
"energy": -1072.58282634,
"energy_per_atom": -5.829254490978261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.58282634,
"band_gap": 0.0083999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0491241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.869000Z",
"spacegroup": 230
},
{
"id": "mp-1182535",
"created_at": "2022-09-04T14:39:49.224853Z",
"structure_string": "K20 Cr40 F124\n1.0\n7.743891 0.001010 0.948261\n3.872849 11.012880 0.478695\n0.015582 -0.029357 31.894036\nK Cr F\n20 40 124\ndirect\n0.243758 0.015732 0.496631 K\n0.258283 0.488446 0.995452 K\n0.838623 0.528513 0.794707 K\n0.564122 0.482036 0.393297 K\n0.149093 0.002163 0.699336 K\n0.367959 0.960747 0.299734 K\n0.654861 0.492200 0.193077 K\n0.034507 0.041137 0.886263 K\n0.158313 0.472963 0.204719 K\n0.847039 0.000714 0.300939 K\n0.076230 0.469379 0.378203 K\n0.342679 0.508056 0.806908 K\n0.920782 0.532798 0.621774 K\n0.629149 0.039143 0.699867 K\n0.556452 0.000262 0.888154 K\n0.755420 0.983515 0.503003 K\n0.743593 0.510695 0.005305 K\n0.433815 0.519455 0.606900 K\n0.444938 0.999476 0.111558 K\n0.961523 0.963850 0.113622 K\n0.745518 0.213610 0.794480 Cr\n0.617556 0.368806 0.905674 Cr\n0.957329 0.289420 0.293322 Cr\n0.770131 0.652504 0.301827 Cr\n0.576048 0.146412 0.199112 Cr\n0.454474 0.691652 0.902039 Cr\n0.046219 0.307527 0.098154 Cr\n0.329809 0.830774 0.012385 Cr\n0.382762 0.634820 0.093903 Cr\n0.885708 0.633953 0.094092 Cr\n0.275482 0.650596 0.301687 Cr\n0.339994 0.331167 0.487431 Cr\n0.544764 0.308038 0.097943 Cr\n0.516614 0.872020 0.595148 Cr\n0.074377 0.146683 0.199266 Cr\n0.351443 0.194802 0.597837 Cr\n0.952338 0.693056 0.901786 Cr\n0.158911 0.670036 0.512450 Cr\n0.171730 0.170714 0.987926 Cr\n0.841203 0.330174 0.487377 Cr\n0.227944 0.349799 0.698561 Cr\n0.040720 0.712498 0.706491 Cr\n0.922730 0.851967 0.800937 Cr\n0.421467 0.852401 0.801065 Cr\n0.458914 0.287347 0.293224 Cr\n0.115531 0.367022 0.905714 Cr\n0.647975 0.805222 0.402134 Cr\n0.245418 0.214414 0.794490 Cr\n0.723118 0.349944 0.698423 Cr\n0.751949 0.786518 0.205429 Cr\n0.145140 0.806218 0.401942 Cr\n0.483304 0.129916 0.404978 Cr\n0.854022 0.194241 0.597722 Cr\n0.982327 0.129968 0.404713 Cr\n0.252427 0.787178 0.205368 Cr\n0.659362 0.669478 0.512647 Cr\n0.829384 0.830809 0.012235 Cr\n0.670951 0.170617 0.987965 Cr\n0.017819 0.872744 0.595224 Cr\n0.539382 0.713188 0.706579 Cr\n0.766285 0.858297 0.072107 F\n0.347394 0.307897 0.549067 F\n0.302441 0.001208 0.000935 F\n0.075897 0.648354 0.762340 F\n0.194819 0.500999 0.499243 F\n0.390858 0.820691 0.398573 F\n0.100872 0.908987 0.353641 F\n0.697953 0.000592 0.000047 F\n0.892908 0.707783 0.506910 F\n0.155467 0.860820 0.259532 F\n0.425220 0.632442 0.517540 F\n0.630133 0.163365 0.134225 F\n0.372800 0.689588 0.154936 F\n0.082793 0.131886 0.263902 F\n0.659317 0.642900 0.572604 F\n0.893490 0.162269 0.474112 F\n0.638085 0.905569 0.353298 F\n0.896115 0.090917 0.645957 F\n0.182134 0.371567 0.763315 F\n0.835473 0.442369 0.322181 F\n0.765779 0.886079 0.584385 F\n0.537152 0.553065 0.937992 F\n0.366637 0.835961 0.865829 F\n0.885264 0.339868 0.896059 F\n0.531493 0.837696 0.525805 F\n0.567463 0.802819 0.654591 F\n0.432520 0.197920 0.345431 F\n0.908296 0.778713 0.405935 F\n0.806841 0.674811 0.710890 F\n0.482359 0.352323 0.237370 F\n0.477138 0.870308 0.736456 F\n0.108080 0.837672 0.525853 F\n0.507211 0.199096 0.785646 F\n0.470096 0.163104 0.474365 F\n0.264869 0.864817 0.607500 F\n0.107711 0.291435 0.492593 F\n0.314580 0.270324 0.097339 F\n0.275217 0.144215 0.739672 F\n0.750536 0.341586 0.633250 F\n0.209447 0.695806 0.451150 F\n0.941098 0.136025 0.983239 F\n0.803066 0.499699 0.500103 F\n0.648350 0.693506 0.451166 F\n0.060961 0.339044 0.974097 F\n0.422316 0.053170 0.562444 F\n0.723955 0.251356 0.299146 F\n0.271686 0.342093 0.633361 F\n0.010966 0.590331 0.853576 F\n0.920886 0.355013 0.237753 F\n0.720312 0.860220 0.259614 F\n0.598955 0.560540 0.677512 F\n0.961758 0.052848 0.562226 F\n0.841166 0.142136 0.739903 F\n0.897516 0.806882 0.950636 F\n0.235696 0.142248 0.928103 F\n0.310339 0.061828 0.824706 F\n0.980728 0.232936 0.805224 F\n0.162318 0.879441 0.793255 F\n0.123136 0.642167 0.572204 F\n0.066490 0.163073 0.134360 F\n0.349930 0.391551 0.915031 F\n0.216007 0.665955 0.903070 F\n0.630615 0.338560 0.974483 F\n0.199593 0.938682 0.174576 F\n0.192723 0.324488 0.288373 F\n0.733913 0.139239 0.393049 F\n0.399615 0.208459 0.993518 F\n0.627577 0.309782 0.845220 F\n0.654042 0.193129 0.049568 F\n0.573658 0.947519 0.437317 F\n0.498769 0.303373 0.698838 F\n0.101490 0.194149 0.049388 F\n0.939846 0.662043 0.025579 F\n0.451327 0.413570 0.145414 F\n0.116130 0.661080 0.103286 F\n0.801675 0.061152 0.824664 F\n0.090275 0.221883 0.595141 F\n0.876994 0.356475 0.427444 F\n0.398875 0.439991 0.322307 F\n0.684394 0.729173 0.902600 F\n0.685803 0.938112 0.174679 F\n0.038618 0.948212 0.437100 F\n0.273696 0.751340 0.700560 F\n0.977409 0.798330 0.653760 F\n0.610495 0.177394 0.599387 F\n0.834020 0.120897 0.207386 F\n0.600163 0.794389 0.007458 F\n0.464576 0.446529 0.061842 F\n0.959810 0.383991 0.695817 F\n0.024763 0.446345 0.062222 F\n0.974603 0.553290 0.937202 F\n0.349171 0.806258 0.950781 F\n0.573686 0.369102 0.482971 F\n0.306245 0.856601 0.072411 F\n0.513562 0.647597 0.762253 F\n0.793009 0.306273 0.548843 F\n0.913507 0.869640 0.736096 F\n0.022323 0.202558 0.345819 F\n0.500051 0.695884 0.302064 F\n0.681748 0.370632 0.763167 F\n0.164915 0.559342 0.677897 F\n0.783466 0.333448 0.096538 F\n0.731756 0.657092 0.367094 F\n0.650795 0.610491 0.084904 F\n0.681981 0.823712 0.809722 F\n0.339566 0.357710 0.427498 F\n0.490655 0.800485 0.214860 F\n0.548473 0.585194 0.854679 F\n0.235760 0.113613 0.415251 F\n0.059896 0.865465 0.017106 F\n0.693258 0.142545 0.928186 F\n0.927476 0.838677 0.865998 F\n0.987219 0.411661 0.145934 F\n0.522036 0.129651 0.263805 F\n0.220397 0.312027 0.844795 F\n0.371318 0.662367 0.025474 F\n0.314346 0.630755 0.236997 F\n0.246664 0.657704 0.366910 F\n0.317844 0.169979 0.190232 F\n0.037252 0.620221 0.304001 F\n0.365008 0.092242 0.646231 F\n0.813423 0.630771 0.237247 F\n0.016944 0.767909 0.194830 F\n0.781620 0.686521 0.155388 F\n",
"nsites": 184,
"nelements": 3,
"elements": [
"K",
"Cr",
"F"
],
"chemical_system": "Cr-F-K",
"density": 3.1856422276624974,
"density_atomic": 0.06765407259270652,
"volume": 2719.7180147265253,
"volume_molar": 8.901372126190699,
"formula_full": "K20 Cr40 F124",
"formula_reduced": "K5Cr10F31",
"formula_anonymous": "A5B10C31",
"energy": -1199.51645886,
"energy_per_atom": -6.519111189456522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.26845886,
"band_gap": 0.8203999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 136.0006611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.351000Z",
"spacegroup": 12
},
{
"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-1201482",
"created_at": "2022-09-04T14:40:24.832599Z",
"structure_string": "Na4 Mo8 H100 C32 O40\n1.0\n9.257414 0.000000 -1.384003\n0.000000 14.541545 0.000000\n-0.062084 0.000000 15.078887\nNa Mo H C O\n4 8 100 32 40\ndirect\n0.787554 0.775394 0.662573 Na\n0.212446 0.275394 0.837427 Na\n0.212446 0.224606 0.337427 Na\n0.787554 0.724606 0.162573 Na\n0.095062 0.800165 0.561752 Mo\n0.904938 0.300165 0.938248 Mo\n0.904938 0.199835 0.438248 Mo\n0.095062 0.699835 0.061752 Mo\n0.429934 0.798427 0.569376 Mo\n0.570066 0.298427 0.930624 Mo\n0.570066 0.201573 0.430624 Mo\n0.429934 0.701573 0.069376 Mo\n0.912072 0.726017 0.854970 H\n0.087928 0.226017 0.645030 H\n0.087928 0.273983 0.145030 H\n0.912072 0.773983 0.354971 H\n0.081800 0.580771 0.564310 H\n0.918200 0.080771 0.935690 H\n0.918200 0.419229 0.435690 H\n0.081800 0.919229 0.064310 H\n0.917180 0.562676 0.608404 H\n0.082820 0.062676 0.891596 H\n0.082820 0.437324 0.391596 H\n0.917180 0.937324 0.108404 H\n0.912064 0.596752 0.493910 H\n0.087936 0.096752 0.006091 H\n0.087936 0.403248 0.506090 H\n0.912064 0.903248 0.993910 H\n0.142143 0.947073 0.720991 H\n0.857857 0.447073 0.779009 H\n0.857857 0.052927 0.279009 H\n0.142143 0.552927 0.220991 H\n0.006663 0.013989 0.653046 H\n0.993337 0.513989 0.846954 H\n0.993337 0.986011 0.346954 H\n0.006663 0.486011 0.153046 H\n0.962926 0.953087 0.748472 H\n0.037074 0.453087 0.751528 H\n0.037074 0.046913 0.251528 H\n0.962926 0.546913 0.248472 H\n0.186712 0.678401 0.750617 H\n0.813288 0.178401 0.749383 H\n0.813288 0.321599 0.249383 H\n0.186712 0.821599 0.250617 H\n0.287201 0.624829 0.673204 H\n0.712799 0.124829 0.826796 H\n0.712799 0.375171 0.326796 H\n0.287201 0.875171 0.173204 H\n0.379489 0.684282 0.769250 H\n0.620511 0.184282 0.730750 H\n0.620511 0.315718 0.230750 H\n0.379489 0.815718 0.269250 H\n0.330675 0.621816 0.423269 H\n0.669325 0.121816 0.076731 H\n0.669325 0.378184 0.576731 H\n0.330675 0.878184 0.923269 H\n0.138629 0.626204 0.415168 H\n0.861371 0.126204 0.084832 H\n0.861371 0.373796 0.584832 H\n0.138629 0.873796 0.915168 H\n0.234062 0.719332 0.373198 H\n0.765938 0.219332 0.126802 H\n0.765938 0.280668 0.626802 H\n0.234062 0.780668 0.873198 H\n0.164582 0.025677 0.540081 H\n0.835418 0.525677 0.959919 H\n0.835418 0.974323 0.459919 H\n0.164582 0.474323 0.040081 H\n0.356423 0.024281 0.544596 H\n0.643577 0.524281 0.955404 H\n0.643577 0.975719 0.455404 H\n0.356423 0.475719 0.044596 H\n0.242964 0.974666 0.450406 H\n0.757036 0.474666 0.049594 H\n0.757036 0.025334 0.549594 H\n0.242964 0.525334 0.950406 H\n0.613903 0.559528 0.632524 H\n0.386097 0.059528 0.867476 H\n0.386097 0.440472 0.367476 H\n0.613903 0.940472 0.132524 H\n0.437988 0.579242 0.571046 H\n0.562012 0.079242 0.928954 H\n0.562012 0.420758 0.428954 H\n0.437988 0.920758 0.071046 H\n0.593313 0.587411 0.515672 H\n0.406687 0.087411 0.984328 H\n0.406687 0.412589 0.484328 H\n0.593313 0.912589 0.015672 H\n0.641299 0.956392 0.758288 H\n0.358701 0.456392 0.741712 H\n0.358701 0.043608 0.241712 H\n0.641299 0.543608 0.258288 H\n0.561828 0.010937 0.656487 H\n0.438172 0.510937 0.843513 H\n0.438172 0.989063 0.343513 H\n0.561828 0.489063 0.156487 H\n0.449813 0.951865 0.724196 H\n0.550187 0.451865 0.775804 H\n0.550187 0.048135 0.275804 H\n0.449813 0.548135 0.224196 H\n0.730190 0.773799 0.931456 H\n0.269810 0.273799 0.568544 H\n0.269810 0.226201 0.068544 H\n0.730190 0.726201 0.431456 H\n0.617910 0.785316 0.824835 H\n0.382090 0.285316 0.675165 H\n0.382090 0.214684 0.175165 H\n0.617910 0.714684 0.324835 H\n0.674086 0.674118 0.866208 H\n0.325914 0.174118 0.633792 H\n0.325914 0.325882 0.133792 H\n0.674086 0.825882 0.366208 H\n0.970253 0.605716 0.562857 C\n0.029747 0.105716 0.937143 C\n0.029747 0.394284 0.437143 C\n0.970253 0.894284 0.062857 C\n0.026525 0.950276 0.692696 C\n0.973475 0.450276 0.807304 C\n0.973475 0.049724 0.307304 C\n0.026525 0.549724 0.192696 C\n0.283138 0.684959 0.717350 C\n0.716862 0.184959 0.782650 C\n0.716862 0.315041 0.282650 C\n0.283138 0.815041 0.217350 C\n0.238081 0.667700 0.426811 C\n0.761919 0.167700 0.073189 C\n0.761919 0.332300 0.573189 C\n0.238081 0.832300 0.926811 C\n0.256348 0.985374 0.523505 C\n0.743652 0.485374 0.976495 C\n0.743652 0.014626 0.476495 C\n0.256348 0.514626 0.023505 C\n0.551804 0.601502 0.579135 C\n0.448196 0.101502 0.920865 C\n0.448196 0.398498 0.420865 C\n0.551804 0.898498 0.079135 C\n0.555110 0.950523 0.699948 C\n0.444890 0.450523 0.800052 C\n0.444890 0.049477 0.300052 C\n0.555110 0.549477 0.199948 C\n0.707335 0.746406 0.862631 C\n0.292665 0.246406 0.637369 C\n0.292665 0.253594 0.137369 C\n0.707335 0.753594 0.362631 C\n0.025543 0.827743 0.450786 O\n0.974457 0.327743 0.049214 O\n0.974457 0.172257 0.549214 O\n0.025543 0.672257 0.950786 O\n0.966168 0.698687 0.590492 O\n0.033832 0.198687 0.909508 O\n0.033832 0.301313 0.409508 O\n0.966168 0.801313 0.090492 O\n0.983344 0.870973 0.640177 O\n0.016656 0.370973 0.859823 O\n0.016656 0.129027 0.359823 O\n0.983344 0.629027 0.140177 O\n0.277250 0.768858 0.667598 O\n0.722750 0.268858 0.832402 O\n0.722750 0.231142 0.332402 O\n0.277250 0.731142 0.167598 O\n0.252614 0.708915 0.513679 O\n0.747386 0.208915 0.986321 O\n0.747386 0.291085 0.486321 O\n0.252614 0.791085 0.013679 O\n0.263541 0.899492 0.570106 O\n0.736459 0.399492 0.929894 O\n0.736459 0.100508 0.429894 O\n0.263541 0.600508 0.070106 O\n0.458582 0.831228 0.463367 O\n0.541418 0.331228 0.036633 O\n0.541418 0.168772 0.536633 O\n0.458582 0.668772 0.963367 O\n0.568588 0.695442 0.602945 O\n0.431412 0.195442 0.897055 O\n0.431412 0.304558 0.397055 O\n0.568588 0.804558 0.102945 O\n0.574992 0.866984 0.654563 O\n0.425008 0.366984 0.845437 O\n0.425008 0.133016 0.345437 O\n0.574992 0.633016 0.154563 O\n0.830357 0.756112 0.816854 O\n0.169643 0.256112 0.683146 O\n0.169643 0.243888 0.183146 O\n0.830357 0.743888 0.316854 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Mo",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mo-Na-O",
"density": 1.6244939706222565,
"density_atomic": 0.09070175855679088,
"volume": 2028.6265991721925,
"volume_molar": 6.639497244399481,
"formula_full": "Na4 Mo8 H100 C32 O40",
"formula_reduced": "NaMo2H25(C4O5)2",
"formula_anonymous": "AB2C8D10E25",
"energy": -1053.4528923100002,
"energy_per_atom": -5.725287458206522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1000.35689231,
"band_gap": 2.6776,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.000229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.636000Z",
"spacegroup": 14
},
{
"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-1204347",
"created_at": "2022-09-04T14:42:17.373772Z",
"structure_string": "Cs28 Mo32 As4 O120\n1.0\n-12.474704 0.000000 -0.000000\n-6.237353 -11.796049 12.549061\n-6.237353 11.796049 12.549061\nCs Mo As O\n28 32 4 120\ndirect\n0.124329 0.125671 0.625671 Cs\n0.375671 0.374329 0.874329 Cs\n0.875671 0.874329 0.374329 Cs\n0.624329 0.625671 0.125671 Cs\n0.750000 0.495852 0.504148 Cs\n0.250000 0.004148 0.995852 Cs\n0.250000 0.504148 0.495852 Cs\n0.750000 0.995852 0.004148 Cs\n0.750000 0.259471 0.740529 Cs\n0.250000 0.240529 0.759471 Cs\n0.250000 0.740529 0.259471 Cs\n0.750000 0.759471 0.240529 Cs\n0.007767 0.250000 0.250000 Cs\n0.492233 0.750000 0.750000 Cs\n0.992233 0.750000 0.750000 Cs\n0.507767 0.250000 0.250000 Cs\n-0.000000 0.000000 0.500000 Cs\n-0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.128910 0.336718 0.414689 Cs\n0.380316 0.163282 0.085311 Cs\n0.371090 0.585311 0.663282 Cs\n0.119684 0.914689 0.836718 Cs\n0.871090 0.663282 0.585311 Cs\n0.619684 0.836718 0.914689 Cs\n0.628910 0.414689 0.336718 Cs\n0.880316 0.085311 0.163282 Cs\n0.709627 0.152452 0.413112 Mo\n0.775192 0.347548 0.086888 Mo\n0.790373 0.586888 0.847548 Mo\n0.724808 0.913112 0.652452 Mo\n0.290373 0.847548 0.586888 Mo\n0.224808 0.652452 0.913112 Mo\n0.209627 0.413112 0.152452 Mo\n0.275192 0.086888 0.347548 Mo\n0.441812 0.243458 0.502955 Mo\n0.688225 0.256542 0.997045 Mo\n0.058188 0.497045 0.756542 Mo\n0.811775 0.002955 0.743458 Mo\n0.558188 0.756542 0.497045 Mo\n0.311775 0.743458 0.002955 Mo\n0.941812 0.502955 0.243458 Mo\n0.188225 0.997045 0.256542 Mo\n0.534282 0.335128 0.594307 Mo\n0.963718 0.164872 0.905693 Mo\n0.965718 0.405693 0.664871 Mo\n0.536282 0.094307 0.835129 Mo\n0.465718 0.664871 0.405693 Mo\n0.036282 0.835129 0.094307 Mo\n0.034282 0.594307 0.335128 Mo\n0.463718 0.905693 0.164872 Mo\n0.800610 0.247921 0.505810 Mo\n0.054341 0.252079 0.994190 Mo\n0.699390 0.494190 0.752079 Mo\n0.445659 0.005810 0.747921 Mo\n0.199390 0.752079 0.494190 Mo\n0.945659 0.747921 0.005810 Mo\n0.300610 0.505810 0.247921 Mo\n0.554341 0.994190 0.252079 Mo\n0.626199 0.123801 0.623801 As\n0.873801 0.376199 0.876199 As\n0.373801 0.876199 0.376199 As\n0.126199 0.623801 0.123801 As\n0.584838 0.127587 0.541500 O\n0.753925 0.372413 0.958500 O\n0.915162 0.458500 0.872413 O\n0.746075 0.041500 0.627587 O\n0.415162 0.872413 0.458500 O\n0.246075 0.627587 0.041500 O\n0.084838 0.541500 0.127587 O\n0.253925 0.958500 0.372413 O\n0.664711 0.207040 0.619844 O\n0.991596 0.292960 0.880156 O\n0.835289 0.380156 0.792960 O\n0.508404 0.119844 0.707040 O\n0.335289 0.792960 0.380156 O\n0.008404 0.707040 0.119844 O\n0.164711 0.619844 0.207040 O\n0.491596 0.880156 0.292960 O\n0.819837 0.150499 0.466567 O\n0.936904 0.349501 0.033433 O\n0.680163 0.533433 0.849501 O\n0.563096 0.966567 0.650499 O\n0.180163 0.849501 0.533433 O\n0.063096 0.650499 0.966567 O\n0.319837 0.466567 0.150499 O\n0.436904 0.033433 0.349501 O\n0.545452 0.185573 0.411241 O\n0.642267 0.314427 0.088759 O\n0.954548 0.588759 0.814427 O\n0.857733 0.911241 0.685573 O\n0.454548 0.814427 0.588759 O\n0.357733 0.685573 0.911241 O\n0.045452 0.411241 0.185573 O\n0.142267 0.088759 0.314427 O\n0.771596 0.194495 0.321319 O\n0.787411 0.305505 0.178681 O\n0.728404 0.678681 0.805505 O\n0.712589 0.821319 0.694495 O\n0.228404 0.805505 0.678681 O\n0.212589 0.694495 0.821319 O\n0.271596 0.321319 0.194495 O\n0.287411 0.178681 0.305505 O\n0.754006 0.053872 0.396749 O\n0.704626 0.446128 0.103251 O\n0.745994 0.603252 0.946128 O\n0.795374 0.896748 0.553872 O\n0.245994 0.946128 0.603252 O\n0.295374 0.553872 0.896748 O\n0.254006 0.396749 0.053872 O\n0.204626 0.103251 0.446128 O\n0.619214 0.270856 0.482008 O\n0.872078 0.229144 0.017992 O\n0.880786 0.517992 0.729144 O\n0.627922 0.982008 0.770856 O\n0.380786 0.729144 0.517992 O\n0.127922 0.770856 0.982008 O\n0.119214 0.482008 0.270856 O\n0.372078 0.017992 0.229144 O\n0.333850 0.194691 0.536855 O\n0.565396 0.305309 0.963145 O\n0.166150 0.463145 0.805309 O\n0.934604 0.036855 0.694691 O\n0.666150 0.805309 0.463145 O\n0.434604 0.694691 0.036855 O\n0.833850 0.536855 0.194691 O\n0.065396 0.963145 0.305309 O\n0.372543 0.328996 0.455258 O\n0.656797 0.171004 0.044742 O\n0.127457 0.544742 0.671004 O\n0.843203 0.955258 0.828996 O\n0.627457 0.671004 0.544742 O\n0.343203 0.828996 0.955258 O\n0.872543 0.455258 0.328996 O\n0.156797 0.044742 0.171004 O\n0.421259 0.280893 0.600877 O\n0.803029 0.219107 0.899123 O\n0.078741 0.399123 0.719107 O\n0.696971 0.100877 0.780893 O\n0.578741 0.719107 0.399123 O\n0.196970 0.780893 0.100877 O\n0.921259 0.600877 0.280893 O\n0.303030 0.899123 0.219107 O\n0.470213 0.427613 0.554497 O\n0.952323 0.072387 0.945503 O\n0.029787 0.445503 0.572387 O\n0.547677 0.054497 0.927613 O\n0.529787 0.572387 0.445503 O\n0.047677 0.927613 0.054497 O\n0.970213 0.554497 0.427613 O\n0.452323 0.945503 0.072387 O\n0.490875 0.348199 0.693787 O\n0.032861 0.151801 0.806213 O\n0.009125 0.306213 0.651801 O\n0.467139 0.193787 0.848199 O\n0.509125 0.651801 0.306213 O\n0.967139 0.848199 0.193787 O\n0.990875 0.693787 0.348199 O\n0.532861 0.806213 0.151801 O\n0.698406 0.338917 0.564222 O\n0.101544 0.161083 0.935778 O\n0.801594 0.435778 0.661083 O\n0.398456 0.064222 0.838917 O\n0.301594 0.661083 0.435778 O\n0.898456 0.838917 0.064222 O\n0.198406 0.564222 0.338917 O\n0.601544 0.935778 0.161083 O\n0.910594 0.212496 0.552938 O\n0.176028 0.287504 0.947062 O\n0.589406 0.447062 0.787504 O\n0.323972 0.052938 0.712496 O\n0.089406 0.787504 0.447062 O\n0.823972 0.712496 0.052938 O\n0.410594 0.552938 0.212496 O\n0.676028 0.947062 0.287504 O\n0.868779 0.296110 0.420070 O\n0.084958 0.203890 0.079930 O\n0.631221 0.579930 0.703890 O\n0.415042 0.920070 0.796110 O\n0.131221 0.703890 0.579930 O\n0.915042 0.796110 0.920070 O\n0.368779 0.420070 0.296110 O\n0.584958 0.079930 0.203890 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Cs",
"Mo",
"As",
"O"
],
"chemical_system": "As-Cs-Mo-O",
"density": 4.0515043683472225,
"density_atomic": 0.04982069476166446,
"volume": 3693.244361208357,
"volume_molar": 12.08762902406142,
"formula_full": "Cs28 Mo32 As4 O120",
"formula_reduced": "Cs7Mo8AsO30",
"formula_anonymous": "AB7C8D30",
"energy": -1371.48708965,
"energy_per_atom": -7.453734182880434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1186.58308965,
"band_gap": 2.9834,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.641000Z",
"spacegroup": 73
},
{
"id": "mp-1196498",
"created_at": "2022-09-04T14:44:30.169611Z",
"structure_string": "H108 C36 S8 N12 O20\n1.0\n10.378824 0.000000 0.000000\n0.000000 9.895529 0.000000\n0.000000 7.206361 18.206423\nH C S N O\n108 36 8 12 20\ndirect\n0.172224 0.243826 0.520217 H\n0.327776 0.243826 0.020217 H\n0.827776 0.756174 0.479783 H\n0.672224 0.756174 0.979783 H\n0.341296 0.260667 0.523272 H\n0.158704 0.260667 0.023272 H\n0.658704 0.739333 0.476728 H\n0.841296 0.739333 0.976728 H\n0.242941 0.489172 0.441823 H\n0.257059 0.489172 0.941823 H\n0.757059 0.510828 0.558177 H\n0.742941 0.510828 0.058177 H\n0.147286 0.503947 0.513786 H\n0.352714 0.503947 0.013786 H\n0.852714 0.496053 0.486214 H\n0.647286 0.496053 0.986214 H\n0.317700 0.520121 0.516071 H\n0.182300 0.520121 0.016071 H\n0.682300 0.479879 0.483929 H\n0.817700 0.479879 0.983929 H\n0.334116 0.425257 0.631710 H\n0.165884 0.425257 0.131710 H\n0.665884 0.574743 0.368290 H\n0.834116 0.574743 0.868290 H\n0.340723 0.265993 0.711173 H\n0.159277 0.265993 0.211173 H\n0.659277 0.734007 0.288827 H\n0.840723 0.734007 0.788827 H\n0.556154 0.331876 0.654579 H\n0.943846 0.331876 0.154579 H\n0.443846 0.668124 0.345421 H\n0.056154 0.668124 0.845421 H\n0.510890 0.161982 0.650510 H\n0.989110 0.161982 0.150510 H\n0.489110 0.838018 0.349490 H\n0.010890 0.838018 0.849490 H\n0.502829 0.322870 0.570627 H\n0.997171 0.322870 0.070627 H\n0.497171 0.677130 0.429373 H\n0.002829 0.677130 0.929373 H\n0.180783 0.038625 0.622751 H\n0.319217 0.038625 0.122751 H\n0.819217 0.961375 0.377249 H\n0.680783 0.961375 0.877249 H\n0.349681 0.056305 0.625380 H\n0.150319 0.056305 0.125380 H\n0.650319 0.943695 0.374620 H\n0.849681 0.943695 0.874620 H\n0.267038 0.885646 0.743141 H\n0.232962 0.885646 0.243141 H\n0.732962 0.114354 0.256859 H\n0.767038 0.114354 0.756859 H\n0.337949 0.035256 0.757712 H\n0.162051 0.035256 0.257712 H\n0.662051 0.964744 0.242288 H\n0.837949 0.964744 0.742288 H\n0.167638 0.020470 0.756153 H\n0.332362 0.020470 0.256153 H\n0.832362 0.979530 0.243847 H\n0.667638 0.979530 0.743847 H\n0.119822 0.403070 0.628883 H\n0.380178 0.403070 0.128883 H\n0.880178 0.596930 0.371117 H\n0.619822 0.596930 0.871117 H\n0.125222 0.243126 0.707878 H\n0.374778 0.243126 0.207878 H\n0.874778 0.756874 0.292122 H\n0.625222 0.756874 0.792122 H\n0.915837 0.265103 0.645229 H\n0.584163 0.265103 0.145229 H\n0.084163 0.734897 0.354771 H\n0.415837 0.734897 0.854771 H\n0.989297 0.270361 0.562474 H\n0.510703 0.270361 0.062474 H\n0.010703 0.729639 0.437526 H\n0.489297 0.729639 0.937526 H\n0.995922 0.109591 0.641896 H\n0.504078 0.109591 0.141896 H\n0.004078 0.890409 0.358104 H\n0.495922 0.890409 0.858104 H\n0.122047 0.539355 0.740960 H\n0.377953 0.539355 0.240960 H\n0.877953 0.460645 0.259040 H\n0.622047 0.460645 0.759040 H\n0.209459 0.678967 0.675620 H\n0.290541 0.678967 0.175620 H\n0.790541 0.321033 0.324380 H\n0.709459 0.321033 0.824380 H\n0.908820 0.506034 0.725455 H\n0.591180 0.506034 0.225455 H\n0.091180 0.493966 0.274545 H\n0.408820 0.493966 0.774545 H\n0.818332 0.640079 0.659017 H\n0.681668 0.640079 0.159017 H\n0.181668 0.359921 0.340983 H\n0.318332 0.359921 0.840983 H\n0.726223 0.077227 0.998215 H\n0.773777 0.077227 0.498215 H\n0.273777 0.922773 0.001785 H\n0.226223 0.922773 0.501785 H\n0.844960 0.998997 0.052458 H\n0.655040 0.998997 0.552458 H\n0.155040 0.001003 0.947542 H\n0.344960 0.001003 0.447542 H\n0.906331 0.197082 0.960339 H\n0.593669 0.197082 0.460339 H\n0.093669 0.802918 0.039661 H\n0.406331 0.802918 0.539661 H\n0.250029 0.298749 0.537874 C\n0.249971 0.298749 0.037874 C\n0.749971 0.701251 0.462126 C\n0.750029 0.701251 0.962126 C\n0.238727 0.462354 0.501318 C\n0.261273 0.462354 0.001318 C\n0.761273 0.537646 0.498682 C\n0.738727 0.537646 0.998682 C\n0.353304 0.308231 0.651431 C\n0.146696 0.308231 0.151431 C\n0.646696 0.691769 0.348569 C\n0.853304 0.691769 0.848569 C\n0.487640 0.278216 0.630217 C\n0.012360 0.278216 0.130217 C\n0.512360 0.721784 0.369783 C\n0.987640 0.721784 0.869783 C\n0.259110 0.077785 0.648320 C\n0.240890 0.077785 0.148320 C\n0.740890 0.922215 0.351680 C\n0.759110 0.922215 0.851680 C\n0.257279 0.002436 0.731089 C\n0.242721 0.002436 0.231089 C\n0.742721 0.997564 0.268911 C\n0.757279 0.997564 0.768911 C\n0.119345 0.284171 0.647793 C\n0.380655 0.284171 0.147793 C\n0.880655 0.715829 0.352207 C\n0.619345 0.715829 0.852207 C\n0.999511 0.228615 0.622453 C\n0.500489 0.228615 0.122453 C\n0.000489 0.771385 0.377547 C\n0.499511 0.771385 0.877547 C\n0.014365 0.680059 0.654848 C\n0.485635 0.680059 0.154848 C\n0.985635 0.319941 0.345152 C\n0.514365 0.319941 0.845152 C\n0.011596 0.835712 0.578608 S\n0.488404 0.835712 0.078608 S\n0.988404 0.164288 0.421392 S\n0.511596 0.164288 0.921392 S\n0.017579 0.272542 0.856622 S\n0.482421 0.272542 0.356622 S\n0.982421 0.727458 0.143378 S\n0.517579 0.727458 0.643378 S\n0.245410 0.242171 0.621328 N\n0.254590 0.242171 0.121328 N\n0.754590 0.757829 0.378672 N\n0.745410 0.757829 0.878672 N\n0.123948 0.626545 0.691835 N\n0.376052 0.626545 0.191835 N\n0.876052 0.373455 0.308165 N\n0.623948 0.373455 0.808165 N\n0.906176 0.602650 0.681340 N\n0.593824 0.602650 0.181340 N\n0.093824 0.397350 0.318660 N\n0.406176 0.397350 0.818660 N\n0.815715 0.087331 0.011818 O\n0.684285 0.087331 0.511818 O\n0.184285 0.912669 0.988182 O\n0.315715 0.912669 0.488182 O\n0.970328 0.280069 0.932373 O\n0.529672 0.280069 0.432373 O\n0.029672 0.719931 0.067627 O\n0.470328 0.719931 0.567627 O\n0.906880 0.313961 0.805444 O\n0.593120 0.313961 0.305444 O\n0.093120 0.686039 0.194556 O\n0.406880 0.686039 0.694556 O\n0.061219 0.123296 0.871202 O\n0.438781 0.123296 0.371202 O\n0.938781 0.876704 0.128798 O\n0.561219 0.876704 0.628798 O\n0.121631 0.381001 0.833614 O\n0.378369 0.381001 0.333614 O\n0.878369 0.618999 0.166386 O\n0.621631 0.618999 0.666386 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.1418820285593123,
"density_atomic": 0.09840247706714274,
"volume": 1869.871628073465,
"volume_molar": 6.119907688798247,
"formula_full": "H108 C36 S8 N12 O20",
"formula_reduced": "H27C9S2N3O5",
"formula_anonymous": "A2B3C5D9E27",
"energy": -1020.73928456,
"energy_per_atom": -5.547496111739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1002.66728456,
"band_gap": 3.7474,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.467000Z",
"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
}
]
}