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=12168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12166",
"results": [
{
"id": "mp-707854",
"created_at": "2022-09-04T14:41:28.587254Z",
"structure_string": "Cs4 H96 Ru4 S8 O80\n1.0\n12.474673 0.000000 0.000000\n0.000000 12.474673 0.000000\n0.000000 0.000000 12.474673\nCs H Ru S O\n4 96 4 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.219195 0.508388 0.229459 H\n0.780805 0.008388 0.270541 H\n0.280805 0.491612 0.729459 H\n0.719195 0.991612 0.770541 H\n0.229459 0.219195 0.508388 H\n0.270541 0.780805 0.008388 H\n0.729459 0.280805 0.491612 H\n0.770541 0.719195 0.991612 H\n0.508388 0.229459 0.219195 H\n0.008388 0.270541 0.780805 H\n0.491612 0.729459 0.280805 H\n0.991612 0.770541 0.719195 H\n0.780805 0.491612 0.770541 H\n0.219195 0.991612 0.729459 H\n0.719195 0.508388 0.270541 H\n0.280805 0.008388 0.229459 H\n0.770541 0.780805 0.491612 H\n0.729459 0.219195 0.991612 H\n0.270541 0.719195 0.508388 H\n0.229459 0.280805 0.008388 H\n0.491612 0.770541 0.780805 H\n0.991612 0.729459 0.219195 H\n0.508388 0.270541 0.719195 H\n0.008388 0.229459 0.280805 H\n0.181792 0.627585 0.220555 H\n0.818208 0.127585 0.279445 H\n0.318208 0.372415 0.720555 H\n0.681792 0.872415 0.779445 H\n0.220555 0.181792 0.627585 H\n0.279445 0.818208 0.127585 H\n0.720555 0.318208 0.372415 H\n0.779445 0.681792 0.872415 H\n0.627585 0.220555 0.181792 H\n0.127585 0.279445 0.818208 H\n0.372415 0.720555 0.318208 H\n0.872415 0.779445 0.681792 H\n0.818208 0.372415 0.779445 H\n0.181792 0.872415 0.720555 H\n0.681792 0.627585 0.279445 H\n0.318208 0.127585 0.220555 H\n0.779445 0.818208 0.372415 H\n0.720555 0.181792 0.872415 H\n0.279445 0.681792 0.627585 H\n0.220555 0.318208 0.127585 H\n0.372415 0.779445 0.818208 H\n0.872415 0.720555 0.181792 H\n0.627585 0.279445 0.681792 H\n0.127585 0.220555 0.318208 H\n0.476505 0.710006 0.937304 H\n0.523495 0.210006 0.562696 H\n0.023495 0.289994 0.437304 H\n0.976505 0.789994 0.062696 H\n0.937304 0.476505 0.710006 H\n0.562696 0.523495 0.210006 H\n0.437304 0.023495 0.289994 H\n0.062696 0.976505 0.789994 H\n0.710006 0.937304 0.476505 H\n0.210006 0.562696 0.523495 H\n0.289994 0.437304 0.023495 H\n0.789994 0.062696 0.976505 H\n0.523495 0.289994 0.062696 H\n0.476505 0.789994 0.437304 H\n0.976505 0.710006 0.562696 H\n0.023495 0.210006 0.937304 H\n0.062696 0.523495 0.289994 H\n0.437304 0.476505 0.789994 H\n0.562696 0.976505 0.710006 H\n0.937304 0.023495 0.210006 H\n0.289994 0.062696 0.523495 H\n0.789994 0.437304 0.476505 H\n0.710006 0.562696 0.976505 H\n0.210006 0.937304 0.023495 H\n0.527751 0.705865 0.062805 H\n0.472249 0.205865 0.437195 H\n0.972249 0.294135 0.562805 H\n0.027751 0.794135 0.937195 H\n0.062805 0.527751 0.705865 H\n0.437195 0.472249 0.205865 H\n0.562805 0.972249 0.294135 H\n0.937195 0.027751 0.794135 H\n0.705865 0.062805 0.527751 H\n0.205865 0.437195 0.472249 H\n0.294135 0.562805 0.972249 H\n0.794135 0.937195 0.027751 H\n0.472249 0.294135 0.937195 H\n0.527751 0.794135 0.562805 H\n0.027751 0.705865 0.437195 H\n0.972249 0.205865 0.062805 H\n0.937195 0.472249 0.294135 H\n0.562805 0.527751 0.794135 H\n0.437195 0.027751 0.705865 H\n0.062805 0.972249 0.205865 H\n0.294135 0.937195 0.472249 H\n0.794135 0.562805 0.527751 H\n0.705865 0.437195 0.027751 H\n0.205865 0.062805 0.972249 H\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.173794 0.826206 0.326206 S\n0.826206 0.326206 0.173794 S\n0.326206 0.173794 0.826206 S\n0.673794 0.673794 0.673794 S\n0.826206 0.173794 0.673794 S\n0.173794 0.673794 0.826206 S\n0.673794 0.826206 0.173794 S\n0.326206 0.326206 0.326206 S\n0.243353 0.756647 0.256647 O\n0.756647 0.256647 0.243353 O\n0.256647 0.243353 0.756647 O\n0.743353 0.743353 0.743353 O\n0.756647 0.243353 0.743353 O\n0.243353 0.743353 0.756647 O\n0.743353 0.756647 0.243353 O\n0.256647 0.256647 0.256647 O\n0.064111 0.778875 0.333801 O\n0.935889 0.278875 0.166199 O\n0.435889 0.221125 0.833801 O\n0.564111 0.721125 0.666199 O\n0.333801 0.064111 0.778875 O\n0.166199 0.935889 0.278875 O\n0.833801 0.435889 0.221125 O\n0.666199 0.564111 0.721125 O\n0.778875 0.333801 0.064111 O\n0.278875 0.166199 0.935889 O\n0.221125 0.833801 0.435889 O\n0.721125 0.666199 0.564111 O\n0.935889 0.221125 0.666199 O\n0.064111 0.721125 0.833801 O\n0.564111 0.778875 0.166199 O\n0.435889 0.278875 0.333801 O\n0.666199 0.935889 0.221125 O\n0.833801 0.064111 0.721125 O\n0.166199 0.564111 0.778875 O\n0.333801 0.435889 0.278875 O\n0.221125 0.666199 0.935889 O\n0.721125 0.833801 0.064111 O\n0.778875 0.166199 0.564111 O\n0.278875 0.333801 0.435889 O\n0.156598 0.553268 0.209277 O\n0.843402 0.053268 0.290723 O\n0.343402 0.446732 0.709277 O\n0.656598 0.946732 0.790723 O\n0.209277 0.156598 0.553268 O\n0.290723 0.843402 0.053268 O\n0.709277 0.343402 0.446732 O\n0.790723 0.656598 0.946732 O\n0.553268 0.209277 0.156598 O\n0.053268 0.290723 0.843402 O\n0.446732 0.709277 0.343402 O\n0.946732 0.790723 0.656598 O\n0.843402 0.446732 0.790723 O\n0.156598 0.946732 0.709277 O\n0.656598 0.553268 0.290723 O\n0.343402 0.053268 0.209277 O\n0.790723 0.843402 0.446732 O\n0.709277 0.156598 0.946732 O\n0.290723 0.656598 0.553268 O\n0.209277 0.343402 0.053268 O\n0.446732 0.790723 0.843402 O\n0.946732 0.709277 0.156598 O\n0.553268 0.290723 0.656598 O\n0.053268 0.209277 0.343402 O\n0.502127 0.663594 0.999587 O\n0.497873 0.163594 0.500413 O\n0.997873 0.336406 0.499587 O\n0.002127 0.836406 0.000413 O\n0.999587 0.502127 0.663594 O\n0.500413 0.497873 0.163594 O\n0.499587 0.997873 0.336406 O\n0.000413 0.002127 0.836406 O\n0.663594 0.999587 0.502127 O\n0.163594 0.500413 0.497873 O\n0.336406 0.499587 0.997873 O\n0.836406 0.000413 0.002127 O\n0.497873 0.336406 0.000413 O\n0.502127 0.836406 0.499587 O\n0.002127 0.663594 0.500413 O\n0.997873 0.163594 0.999587 O\n0.000413 0.497873 0.336406 O\n0.499587 0.502127 0.836406 O\n0.500413 0.002127 0.663594 O\n0.999587 0.997873 0.163594 O\n0.336406 0.000413 0.497873 O\n0.836406 0.499587 0.502127 O\n0.663594 0.500413 0.002127 O\n0.163594 0.999587 0.997873 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"H",
"Ru",
"S",
"O"
],
"chemical_system": "Cs-H-O-Ru-S",
"density": 2.197600218187411,
"density_atomic": 0.09890396851863925,
"volume": 1941.2770071386574,
"volume_molar": 6.088876766219021,
"formula_full": "Cs4 H96 Ru4 S8 O80",
"formula_reduced": "CsH24Ru(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1065.80343953,
"energy_per_atom": -5.5510595808854175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1010.84343953,
"band_gap": 0.4185999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.007013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.477000Z",
"spacegroup": 205
},
{
"id": "mp-1199458",
"created_at": "2022-09-04T14:43:12.259160Z",
"structure_string": "Co12 B6 P24 H12 Pb24 Cl6 O108\n1.0\n-4.918416 -8.519084 0.000002\n4.918419 -8.519086 0.000007\n0.000017 -5.679404 30.763960\nCo B P H Pb Cl O\n12 6 24 12 24 6 108\ndirect\n0.813308 0.549695 0.339824 Co\n0.549671 0.297198 0.339822 Co\n0.297243 0.813299 0.339830 Co\n0.313309 0.797174 0.839824 Co\n0.797243 0.049631 0.839830 Co\n0.049671 0.313310 0.839822 Co\n0.186698 0.450340 0.660174 Co\n0.450341 0.702783 0.660177 Co\n0.702767 0.186694 0.660173 Co\n0.686697 0.202786 0.160175 Co\n0.202766 0.950364 0.160173 Co\n0.950341 0.686697 0.160177 Co\n0.249996 0.729546 0.250001 B\n0.729538 0.770467 0.249998 B\n0.770463 0.249999 0.250002 B\n0.749997 0.270455 0.750002 B\n0.270463 0.229536 0.750002 B\n0.229538 0.749996 0.749997 B\n0.927045 0.494375 0.439349 P\n0.494371 0.139239 0.439345 P\n0.139200 0.927056 0.439350 P\n0.427046 0.639224 0.939350 P\n0.639204 0.994391 0.939347 P\n0.994370 0.427045 0.939346 P\n0.072949 0.505613 0.560658 P\n0.505623 0.860764 0.560660 P\n0.860794 0.072943 0.560656 P\n0.572949 0.360789 0.060656 P\n0.360791 0.005611 0.060658 P\n0.005623 0.572953 0.060659 P\n0.167648 0.576266 0.323941 P\n0.576265 0.932150 0.323939 P\n0.932169 0.167643 0.323940 P\n0.667644 0.432148 0.823942 P\n0.432165 0.076256 0.823940 P\n0.076258 0.667652 0.823938 P\n0.832344 0.423750 0.676060 P\n0.423738 0.067846 0.676059 P\n0.067823 0.832361 0.676059 P\n0.332349 0.567843 0.176058 P\n0.567828 0.923749 0.176059 P\n0.923744 0.332352 0.176061 P\n0.795048 0.534383 0.259948 H\n0.534385 0.410650 0.259948 H\n0.410710 0.794943 0.259949 H\n0.295047 0.910620 0.759948 H\n0.910712 0.034396 0.759949 H\n0.034385 0.295016 0.759948 H\n0.205013 0.465600 0.740054 H\n0.465604 0.589337 0.740054 H\n0.589311 0.205030 0.740056 H\n0.705013 0.089334 0.240054 H\n0.089309 0.965606 0.240056 H\n0.965603 0.705005 0.240054 H\n0.738802 0.470671 0.562954 Pb\n0.470750 0.227555 0.562917 Pb\n0.227638 0.738698 0.562964 Pb\n0.238773 0.727604 0.062961 Pb\n0.727627 0.970717 0.062957 Pb\n0.970743 0.238804 0.062916 Pb\n0.261206 0.529321 0.437050 Pb\n0.529268 0.772428 0.437083 Pb\n0.772360 0.261301 0.437037 Pb\n0.761236 0.272389 0.937044 Pb\n0.272372 0.029285 0.937043 Pb\n0.029274 0.761196 0.937084 Pb\n0.125978 0.125893 0.622255 Pb\n0.625979 0.625887 0.122255 Pb\n0.874017 0.874145 0.377754 Pb\n0.374017 0.374071 0.877753 Pb\n0.167511 0.167574 0.497346 Pb\n0.667508 0.667572 0.997346 Pb\n0.832471 0.832441 0.502660 Pb\n0.332473 0.332425 0.002660 Pb\n0.213099 0.213125 0.360682 Pb\n0.713099 0.713116 0.860682 Pb\n0.786864 0.786887 0.639323 Pb\n0.286864 0.286901 0.139323 Pb\n0.546133 0.546139 0.361630 Cl\n0.046132 0.046097 0.861631 Cl\n0.453868 0.453879 0.638374 Cl\n0.953868 0.953881 0.138375 Cl\n0.499998 0.500001 0.500003 Cl\n0.000000 0.999997 0.000003 Cl\n0.844646 0.466286 0.405311 O\n0.466292 0.283753 0.405306 O\n0.283731 0.844655 0.405311 O\n0.344654 0.783750 0.905311 O\n0.783733 0.966302 0.905310 O\n0.966293 0.344644 0.905307 O\n0.155370 0.533683 0.594691 O\n0.533698 0.716255 0.594694 O\n0.716270 0.155341 0.594691 O\n0.655363 0.216262 0.094691 O\n0.216268 0.033700 0.094691 O\n0.033698 0.655361 0.094694 O\n0.818897 0.328498 0.642505 O\n0.328498 0.210100 0.642504 O\n0.210088 0.818898 0.642504 O\n0.318898 0.710099 0.142504 O\n0.710089 0.828512 0.142503 O\n0.828497 0.318896 0.142505 O\n0.181094 0.671504 0.357498 O\n0.671473 0.789908 0.357499 O\n0.789918 0.181117 0.357497 O\n0.681091 0.289904 0.857499 O\n0.289916 0.171467 0.857498 O\n0.171472 0.681123 0.857498 O\n0.889873 0.594073 0.572099 O\n0.594081 0.943949 0.572097 O\n0.943979 0.889857 0.572096 O\n0.389873 0.443952 0.072099 O\n0.443979 0.094067 0.072096 O\n0.094080 0.389871 0.072097 O\n0.110132 0.405930 0.427903 O\n0.405931 0.056033 0.427904 O\n0.056017 0.110138 0.427906 O\n0.610134 0.556037 0.927903 O\n0.556015 0.905939 0.927905 O\n0.905932 0.610133 0.927904 O\n0.977490 0.135631 0.560998 O\n0.135623 0.325898 0.560997 O\n0.325902 0.977478 0.560999 O\n0.477488 0.825884 0.060999 O\n0.825902 0.635621 0.060998 O\n0.635626 0.477485 0.060997 O\n0.022505 0.864374 0.439004 O\n0.864357 0.674103 0.439003 O\n0.674097 0.022531 0.439004 O\n0.522508 0.174114 0.939004 O\n0.174097 0.364368 0.939004 O\n0.364354 0.522534 0.939003 O\n0.144190 0.679197 0.278487 O\n0.679194 0.898135 0.278485 O\n0.898127 0.144185 0.278488 O\n0.644191 0.398122 0.778487 O\n0.398130 0.179202 0.778488 O\n0.179190 0.644190 0.778484 O\n0.855798 0.320808 0.721517 O\n0.320802 0.101866 0.721519 O\n0.101873 0.855812 0.721515 O\n0.355799 0.601880 0.221517 O\n0.601870 0.820796 0.221516 O\n0.820807 0.355810 0.221520 O\n0.754982 0.624523 0.277208 O\n0.624521 0.343302 0.277210 O\n0.343310 0.754957 0.277210 O\n0.254978 0.843288 0.777206 O\n0.843311 0.124519 0.777211 O\n0.124520 0.254971 0.777210 O\n0.245027 0.375476 0.722792 O\n0.375477 0.656693 0.722791 O\n0.656697 0.245029 0.722794 O\n0.745031 0.156705 0.222793 O\n0.156696 0.875483 0.222793 O\n0.875476 0.745036 0.222791 O\n0.888596 0.421177 0.484074 O\n0.421181 0.206178 0.484069 O\n0.206154 0.888579 0.484075 O\n0.388594 0.706152 0.984075 O\n0.706152 0.921199 0.984073 O\n0.921174 0.388577 0.984070 O\n0.111416 0.578827 0.515927 O\n0.578822 0.793817 0.515930 O\n0.793837 0.111418 0.515927 O\n0.611418 0.293832 0.015927 O\n0.293837 0.078812 0.015929 O\n0.078829 0.611424 0.015930 O\n0.018152 0.563111 0.336396 O\n0.563128 0.082332 0.336396 O\n0.082352 0.018138 0.336396 O\n0.518149 0.582349 0.836396 O\n0.582349 0.063117 0.836397 O\n0.063128 0.518144 0.836396 O\n0.981835 0.436896 0.663604 O\n0.436869 0.917673 0.663604 O\n0.917650 0.981850 0.663605 O\n0.481838 0.417657 0.163605 O\n0.417652 0.936890 0.163605 O\n0.936870 0.481853 0.163604 O\n0.952340 0.314106 0.322757 O\n0.314103 0.410817 0.322761 O\n0.410804 0.952338 0.322758 O\n0.452341 0.910798 0.822758 O\n0.910803 0.814103 0.822758 O\n0.814103 0.452319 0.822762 O\n0.047673 0.685899 0.677241 O\n0.685891 0.589185 0.677240 O\n0.589174 0.047673 0.677240 O\n0.547670 0.089187 0.177240 O\n0.089177 0.185906 0.177240 O\n0.185892 0.547683 0.177240 O\n",
"nsites": 192,
"nelements": 7,
"elements": [
"Co",
"B",
"P",
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "B-Cl-Co-H-O-P-Pb",
"density": 5.436903124691487,
"density_atomic": 0.07447503137361615,
"volume": 2578.045238232941,
"volume_molar": 8.086120474107554,
"formula_full": "Co12 B6 P24 H12 Pb24 Cl6 O108",
"formula_reduced": "Co2BP4H2Pb4ClO18",
"formula_anonymous": "ABC2D2E4F4G18",
"energy": -1353.65127195,
"energy_per_atom": -7.05026704140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1256.11527195,
"band_gap": 3.0187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0012837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.402000Z",
"spacegroup": 167
},
{
"id": "mp-24046",
"created_at": "2022-09-04T14:41:54.820577Z",
"structure_string": "Na4 Al4 H96 S8 O80\n1.0\n12.279660 0.000000 0.000000\n0.000000 12.279660 0.000000\n0.000000 0.000000 12.279660\nNa Al H S O\n4 4 96 8 80\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.090429 0.343041 0.388221 H\n0.590429 0.156959 0.611779 H\n0.909571 0.843041 0.111779 H\n0.156959 0.611779 0.590429 H\n0.111779 0.909571 0.843041 H\n0.611779 0.590429 0.156959 H\n0.343041 0.388221 0.090429 H\n0.388221 0.090429 0.343041 H\n0.843041 0.111779 0.909571 H\n0.656959 0.888221 0.409571 H\n0.888221 0.409571 0.656959 H\n0.409571 0.656959 0.888221 H\n0.909571 0.656959 0.611779 H\n0.409571 0.843041 0.388221 H\n0.090429 0.156959 0.888221 H\n0.843041 0.388221 0.409571 H\n0.888221 0.090429 0.156959 H\n0.388221 0.409571 0.843041 H\n0.656959 0.611779 0.909571 H\n0.611779 0.909571 0.656959 H\n0.156959 0.888221 0.090429 H\n0.343041 0.111779 0.590429 H\n0.111779 0.590429 0.343041 H\n0.590429 0.343041 0.111779 H\n0.051364 0.207118 0.006994 H\n0.551364 0.292882 0.993006 H\n0.948636 0.707118 0.493006 H\n0.292882 0.993006 0.551364 H\n0.493006 0.948636 0.707118 H\n0.993006 0.551364 0.292882 H\n0.207118 0.006994 0.051364 H\n0.006994 0.051364 0.207118 H\n0.707118 0.493006 0.948636 H\n0.792882 0.506994 0.448636 H\n0.506994 0.448636 0.792882 H\n0.448636 0.792882 0.506994 H\n0.948636 0.792882 0.993006 H\n0.448636 0.707118 0.006994 H\n0.051364 0.292882 0.506994 H\n0.707118 0.006994 0.448636 H\n0.506994 0.051364 0.292882 H\n0.006994 0.448636 0.707118 H\n0.792882 0.993006 0.948636 H\n0.993006 0.948636 0.792882 H\n0.292882 0.506994 0.051364 H\n0.207118 0.493006 0.551364 H\n0.493006 0.551364 0.207118 H\n0.588355 0.313885 0.357497 H\n0.965124 0.308257 0.112932 H\n0.465124 0.191743 0.887068 H\n0.034876 0.808257 0.387068 H\n0.191743 0.887068 0.465124 H\n0.387068 0.034876 0.808257 H\n0.887068 0.465124 0.191743 H\n0.308257 0.112932 0.965124 H\n0.112932 0.965124 0.308257 H\n0.808257 0.387068 0.034876 H\n0.691743 0.612932 0.534876 H\n0.612932 0.534876 0.691743 H\n0.534876 0.691743 0.612932 H\n0.034876 0.691743 0.887068 H\n0.534876 0.808257 0.112932 H\n0.965124 0.191743 0.612932 H\n0.808257 0.112932 0.534876 H\n0.612932 0.965124 0.191743 H\n0.112932 0.534876 0.808257 H\n0.691743 0.887068 0.034876 H\n0.887068 0.034876 0.691743 H\n0.191743 0.612932 0.965124 H\n0.308257 0.387068 0.465124 H\n0.387068 0.465124 0.308257 H\n0.465124 0.308257 0.387068 H\n0.088355 0.313885 0.142503 H\n0.588355 0.186115 0.857497 H\n0.911645 0.813885 0.357497 H\n0.186115 0.857497 0.588355 H\n0.357497 0.911645 0.813885 H\n0.857497 0.588355 0.186115 H\n0.313885 0.142503 0.088355 H\n0.142503 0.088355 0.313885 H\n0.813885 0.357497 0.911645 H\n0.686115 0.642503 0.411645 H\n0.642503 0.411645 0.686115 H\n0.411645 0.686115 0.642503 H\n0.911645 0.686115 0.857497 H\n0.411645 0.813885 0.142503 H\n0.088355 0.186115 0.642503 H\n0.813885 0.142503 0.411645 H\n0.642503 0.088355 0.186115 H\n0.142503 0.411645 0.813885 H\n0.686115 0.857497 0.911645 H\n0.857497 0.911645 0.686115 H\n0.186115 0.642503 0.088355 H\n0.313885 0.357497 0.588355 H\n0.357497 0.588355 0.313885 H\n0.551364 0.207118 0.493006 H\n0.265789 0.265789 0.265789 S\n0.234211 0.734211 0.765789 S\n0.765789 0.234211 0.734211 S\n0.734211 0.765789 0.234211 S\n0.734211 0.734211 0.734211 S\n0.765789 0.265789 0.234211 S\n0.234211 0.765789 0.265789 S\n0.265789 0.234211 0.765789 S\n0.638895 0.960129 0.443076 O\n0.138895 0.539871 0.556924 O\n0.361105 0.460129 0.056924 O\n0.539871 0.556924 0.138895 O\n0.056924 0.361105 0.460129 O\n0.556924 0.138895 0.539871 O\n0.960129 0.443076 0.638895 O\n0.443076 0.638895 0.960129 O\n0.460129 0.056924 0.361105 O\n0.039871 0.943076 0.861105 O\n0.943076 0.861105 0.039871 O\n0.861105 0.039871 0.943076 O\n0.361105 0.039871 0.556924 O\n0.861105 0.460129 0.443076 O\n0.638895 0.539871 0.943076 O\n0.460129 0.443076 0.861105 O\n0.943076 0.638895 0.539871 O\n0.443076 0.861105 0.460129 O\n0.039871 0.556924 0.361105 O\n0.556924 0.361105 0.039871 O\n0.539871 0.943076 0.638895 O\n0.960129 0.056924 0.138895 O\n0.056924 0.138895 0.960129 O\n0.138895 0.960129 0.056924 O\n0.578771 0.038129 0.184744 O\n0.078771 0.461871 0.815256 O\n0.421229 0.538129 0.315256 O\n0.461871 0.815256 0.078771 O\n0.315256 0.421229 0.538129 O\n0.815256 0.078771 0.461871 O\n0.038129 0.184744 0.578771 O\n0.184744 0.578771 0.038129 O\n0.538129 0.315256 0.421229 O\n0.961871 0.684744 0.921229 O\n0.684744 0.921229 0.961871 O\n0.921229 0.961871 0.684744 O\n0.421229 0.961871 0.815256 O\n0.921229 0.538129 0.184744 O\n0.578771 0.461871 0.684744 O\n0.538129 0.184744 0.921229 O\n0.684744 0.578771 0.461871 O\n0.184744 0.921229 0.538129 O\n0.961871 0.815256 0.421229 O\n0.815256 0.421229 0.961871 O\n0.461871 0.684744 0.578771 O\n0.038129 0.315256 0.078771 O\n0.315256 0.078771 0.038129 O\n0.078771 0.038129 0.315256 O\n0.807772 0.269278 0.348004 O\n0.307772 0.230722 0.651996 O\n0.192228 0.769278 0.151996 O\n0.230722 0.651996 0.307772 O\n0.151996 0.192228 0.769278 O\n0.651996 0.307772 0.230722 O\n0.269278 0.348004 0.807772 O\n0.348004 0.807772 0.269278 O\n0.769278 0.151996 0.192228 O\n0.730722 0.848004 0.692228 O\n0.848004 0.692228 0.730722 O\n0.692228 0.730722 0.848004 O\n0.192228 0.730722 0.651996 O\n0.692228 0.769278 0.348004 O\n0.807772 0.230722 0.848004 O\n0.769278 0.348004 0.692228 O\n0.848004 0.807772 0.230722 O\n0.348004 0.692228 0.769278 O\n0.730722 0.651996 0.192228 O\n0.651996 0.192228 0.730722 O\n0.230722 0.848004 0.807772 O\n0.269278 0.151996 0.307772 O\n0.151996 0.307772 0.269278 O\n0.307772 0.269278 0.151996 O\n0.336514 0.336514 0.336514 O\n0.163486 0.836514 0.336514 O\n0.836514 0.336514 0.163486 O\n0.663486 0.663486 0.663486 O\n0.663486 0.836514 0.163486 O\n0.836514 0.163486 0.663486 O\n0.163486 0.663486 0.836514 O\n0.336514 0.163486 0.836514 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Na",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-Na-O-S",
"density": 1.6439206142515441,
"density_atomic": 0.10369127200640926,
"volume": 1851.6505418906645,
"volume_molar": 5.807760521664511,
"formula_full": "Na4 Al4 H96 S8 O80",
"formula_reduced": "NaAlH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1071.45908027,
"energy_per_atom": -5.580516043072916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1016.49908027,
"band_gap": 5.3109,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.228000Z",
"spacegroup": 205
},
{
"id": "mp-721077",
"created_at": "2022-09-04T14:41:54.431687Z",
"structure_string": "Cs4 Fe4 H96 Se8 O80\n1.0\n12.776569 0.000000 0.000000\n0.000000 12.776569 0.000000\n0.000000 0.000000 12.776569\nCs Fe H Se O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.218551 0.621354 0.169116 H\n0.781449 0.121354 0.330884 H\n0.281449 0.378646 0.669116 H\n0.718551 0.878646 0.830884 H\n0.169116 0.218551 0.621354 H\n0.330884 0.781449 0.121354 H\n0.669116 0.281449 0.378646 H\n0.830884 0.718551 0.878646 H\n0.621354 0.169116 0.218551 H\n0.121354 0.330884 0.781449 H\n0.378646 0.669116 0.281449 H\n0.878646 0.830884 0.718551 H\n0.781449 0.378646 0.830884 H\n0.218551 0.878646 0.669116 H\n0.718551 0.621354 0.330884 H\n0.281449 0.121354 0.169116 H\n0.830884 0.781449 0.378646 H\n0.669116 0.218551 0.878646 H\n0.330884 0.718551 0.621354 H\n0.169116 0.281449 0.121354 H\n0.378646 0.830884 0.781449 H\n0.878646 0.669116 0.218551 H\n0.621354 0.330884 0.718551 H\n0.121354 0.169116 0.281449 H\n0.218629 0.501629 0.193231 H\n0.781371 0.001629 0.306769 H\n0.281371 0.498371 0.693231 H\n0.718629 0.998371 0.806769 H\n0.193231 0.218629 0.501629 H\n0.306769 0.781371 0.001629 H\n0.693231 0.281371 0.498371 H\n0.806769 0.718629 0.998371 H\n0.501629 0.193231 0.218629 H\n0.001629 0.306769 0.781371 H\n0.498371 0.693231 0.281371 H\n0.998371 0.806769 0.718629 H\n0.781371 0.498371 0.806769 H\n0.218629 0.998371 0.693231 H\n0.718629 0.501629 0.306769 H\n0.281371 0.001629 0.193231 H\n0.806769 0.781371 0.498371 H\n0.693231 0.218629 0.998371 H\n0.306769 0.718629 0.501629 H\n0.193231 0.281371 0.001629 H\n0.498371 0.806769 0.781371 H\n0.998371 0.693231 0.218629 H\n0.501629 0.306769 0.718629 H\n0.001629 0.193231 0.281371 H\n0.581552 0.691728 0.034349 H\n0.418448 0.191728 0.465651 H\n0.918448 0.308272 0.534349 H\n0.081552 0.808272 0.965651 H\n0.034349 0.581552 0.691728 H\n0.465651 0.418448 0.191728 H\n0.534349 0.918448 0.308272 H\n0.965651 0.081552 0.808272 H\n0.691728 0.034349 0.581552 H\n0.191728 0.465651 0.418448 H\n0.308272 0.534349 0.918448 H\n0.808272 0.965651 0.081552 H\n0.418448 0.308272 0.965651 H\n0.581552 0.808272 0.534349 H\n0.081552 0.691728 0.465651 H\n0.918448 0.191728 0.034349 H\n0.965651 0.418448 0.308272 H\n0.534349 0.581552 0.808272 H\n0.465651 0.081552 0.691728 H\n0.034349 0.918448 0.191728 H\n0.308272 0.965651 0.418448 H\n0.808272 0.534349 0.581552 H\n0.691728 0.465651 0.081552 H\n0.191728 0.034349 0.918448 H\n0.454692 0.708073 0.030718 H\n0.545308 0.208073 0.469282 H\n0.045308 0.291927 0.530718 H\n0.954692 0.791927 0.969282 H\n0.030718 0.454692 0.708073 H\n0.469282 0.545308 0.208073 H\n0.530718 0.045308 0.291927 H\n0.969282 0.954692 0.791927 H\n0.708073 0.030718 0.454692 H\n0.208073 0.469282 0.545308 H\n0.291927 0.530718 0.045308 H\n0.791927 0.969282 0.954692 H\n0.545308 0.291927 0.969282 H\n0.454692 0.791927 0.530718 H\n0.954692 0.708073 0.469282 H\n0.045308 0.208073 0.030718 H\n0.969282 0.545308 0.291927 H\n0.530718 0.454692 0.791927 H\n0.469282 0.954692 0.708073 H\n0.030718 0.045308 0.208073 H\n0.291927 0.969282 0.545308 H\n0.791927 0.530718 0.454692 H\n0.708073 0.469282 0.954692 H\n0.208073 0.030718 0.045308 H\n0.188739 0.811261 0.311261 Se\n0.811261 0.311261 0.188739 Se\n0.311261 0.188739 0.811261 Se\n0.688739 0.688739 0.688739 Se\n0.811261 0.188739 0.688739 Se\n0.188739 0.688739 0.811261 Se\n0.688739 0.811261 0.188739 Se\n0.311261 0.311261 0.311261 Se\n0.264952 0.735048 0.235048 O\n0.735048 0.235048 0.264952 O\n0.235048 0.264952 0.735048 O\n0.764952 0.764952 0.764952 O\n0.735048 0.264952 0.764952 O\n0.264952 0.764952 0.735048 O\n0.764952 0.735048 0.264952 O\n0.235048 0.235048 0.235048 O\n0.066823 0.813181 0.262961 O\n0.933177 0.313181 0.237039 O\n0.433177 0.186819 0.762961 O\n0.566823 0.686819 0.737039 O\n0.262961 0.066823 0.813181 O\n0.237039 0.933177 0.313181 O\n0.762961 0.433177 0.186819 O\n0.737039 0.566823 0.686819 O\n0.813181 0.262961 0.066823 O\n0.313181 0.237039 0.933177 O\n0.186819 0.762961 0.433177 O\n0.686819 0.737039 0.566823 O\n0.933177 0.186819 0.737039 O\n0.066823 0.686819 0.762961 O\n0.566823 0.813181 0.237039 O\n0.433177 0.313181 0.262961 O\n0.737039 0.933177 0.186819 O\n0.762961 0.066823 0.686819 O\n0.237039 0.566823 0.813181 O\n0.262961 0.433177 0.313181 O\n0.186819 0.737039 0.933177 O\n0.686819 0.762961 0.066823 O\n0.813181 0.237039 0.566823 O\n0.313181 0.262961 0.433177 O\n0.207581 0.552214 0.135526 O\n0.792419 0.052214 0.364474 O\n0.292419 0.447786 0.635526 O\n0.707581 0.947786 0.864474 O\n0.135526 0.207581 0.552214 O\n0.364474 0.792419 0.052214 O\n0.635526 0.292419 0.447786 O\n0.864474 0.707581 0.947786 O\n0.552214 0.135526 0.207581 O\n0.052214 0.364474 0.792419 O\n0.447786 0.635526 0.292419 O\n0.947786 0.864474 0.707581 O\n0.792419 0.447786 0.864474 O\n0.207581 0.947786 0.635526 O\n0.707581 0.552214 0.364474 O\n0.292419 0.052214 0.135526 O\n0.864474 0.792419 0.447786 O\n0.635526 0.207581 0.947786 O\n0.364474 0.707581 0.552214 O\n0.135526 0.292419 0.052214 O\n0.447786 0.864474 0.792419 O\n0.947786 0.635526 0.207581 O\n0.552214 0.364474 0.707581 O\n0.052214 0.135526 0.292419 O\n0.514215 0.657931 0.012390 O\n0.485785 0.157931 0.487610 O\n0.985785 0.342069 0.512390 O\n0.014215 0.842069 0.987610 O\n0.012390 0.514215 0.657931 O\n0.487610 0.485785 0.157931 O\n0.512390 0.985785 0.342069 O\n0.987610 0.014215 0.842069 O\n0.657931 0.012390 0.514215 O\n0.157931 0.487610 0.485785 O\n0.342069 0.512390 0.985785 O\n0.842069 0.987610 0.014215 O\n0.485785 0.342069 0.987610 O\n0.514215 0.842069 0.512390 O\n0.014215 0.657931 0.487610 O\n0.985785 0.157931 0.012390 O\n0.987610 0.485785 0.342069 O\n0.512390 0.514215 0.842069 O\n0.487610 0.014215 0.657931 O\n0.012390 0.985785 0.157931 O\n0.342069 0.987610 0.485785 O\n0.842069 0.512390 0.514215 O\n0.657931 0.487610 0.014215 O\n0.157931 0.012390 0.985785 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Fe",
"H",
"Se",
"O"
],
"chemical_system": "Cs-Fe-H-O-Se",
"density": 2.2001358385769088,
"density_atomic": 0.09205735542708064,
"volume": 2085.656264067728,
"volume_molar": 6.541726874578952,
"formula_full": "Cs4 Fe4 H96 Se8 O80",
"formula_reduced": "CsFeH24(SeO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1040.85065007,
"energy_per_atom": -5.42109713578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -976.86665007,
"band_gap": 2.9045,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.101000Z",
"spacegroup": 205
},
{
"id": "mp-849751",
"created_at": "2022-09-04T14:40:43.135494Z",
"structure_string": "Cs4 Co4 H96 S8 O80\n1.0\n12.345220 0.000000 0.000000\n0.000000 12.345220 0.000000\n0.000000 0.000000 12.345220\nCs Co H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.997255 0.207326 0.282004 H\n0.997255 0.292674 0.782004 H\n0.019869 0.057301 0.201074 H\n0.019869 0.442699 0.701074 H\n0.030628 0.573677 0.687110 H\n0.030628 0.926323 0.187110 H\n0.057301 0.201074 0.019869 H\n0.057301 0.298926 0.519869 H\n0.073677 0.687110 0.469372 H\n0.073677 0.812890 0.969372 H\n0.120001 0.176354 0.284534 H\n0.120001 0.323646 0.784534 H\n0.176354 0.284534 0.120001 H\n0.176354 0.215466 0.620001 H\n0.187110 0.030628 0.926323 H\n0.187110 0.469372 0.426323 H\n0.207326 0.282004 0.997255 H\n0.207326 0.217996 0.497255 H\n0.201074 0.019869 0.057301 H\n0.201074 0.480131 0.557301 H\n0.217996 0.497255 0.207326 H\n0.217996 0.002745 0.707326 H\n0.215466 0.620001 0.176354 H\n0.215466 0.879999 0.676354 H\n0.284534 0.120001 0.176354 H\n0.284534 0.379999 0.676354 H\n0.282004 0.997255 0.207326 H\n0.282004 0.502745 0.707326 H\n0.298926 0.519869 0.057301 H\n0.298926 0.980131 0.557301 H\n0.292674 0.782004 0.997255 H\n0.292674 0.717996 0.497255 H\n0.312890 0.530628 0.926323 H\n0.312890 0.969372 0.426323 H\n0.323646 0.784534 0.120001 H\n0.323646 0.715466 0.620001 H\n0.379999 0.676354 0.284534 H\n0.379999 0.823646 0.784534 H\n0.426323 0.187110 0.469372 H\n0.426323 0.312890 0.969372 H\n0.442699 0.798926 0.519869 H\n0.442699 0.701074 0.019869 H\n0.469372 0.426323 0.187110 H\n0.469372 0.073677 0.687110 H\n0.480131 0.557301 0.201074 H\n0.480131 0.942699 0.701074 H\n0.502745 0.707326 0.282004 H\n0.502745 0.792674 0.782004 H\n0.497255 0.207326 0.217996 H\n0.497255 0.292674 0.717996 H\n0.519869 0.057301 0.298926 H\n0.519869 0.442699 0.798926 H\n0.530628 0.926323 0.312890 H\n0.530628 0.573677 0.812890 H\n0.557301 0.201074 0.480131 H\n0.557301 0.298926 0.980131 H\n0.573677 0.687110 0.030628 H\n0.573677 0.812890 0.530628 H\n0.620001 0.176354 0.215466 H\n0.620001 0.323646 0.715466 H\n0.676354 0.215466 0.879999 H\n0.676354 0.284534 0.379999 H\n0.687110 0.030628 0.573677 H\n0.687110 0.469372 0.073677 H\n0.707326 0.217996 0.002745 H\n0.707326 0.282004 0.502745 H\n0.701074 0.480131 0.942699 H\n0.701074 0.019869 0.442699 H\n0.717996 0.002745 0.792674 H\n0.717996 0.497255 0.292674 H\n0.715466 0.620001 0.323646 H\n0.715466 0.879999 0.823646 H\n0.784534 0.120001 0.323646 H\n0.784534 0.379999 0.823646 H\n0.782004 0.997255 0.292674 H\n0.782004 0.502745 0.792674 H\n0.798926 0.980131 0.942699 H\n0.798926 0.519869 0.442699 H\n0.792674 0.717996 0.002745 H\n0.792674 0.782004 0.502745 H\n0.812890 0.969372 0.073677 H\n0.812890 0.530628 0.573677 H\n0.823646 0.715466 0.879999 H\n0.823646 0.784534 0.379999 H\n0.879999 0.676354 0.215466 H\n0.879999 0.823646 0.715466 H\n0.926323 0.187110 0.030628 H\n0.926323 0.312890 0.530628 H\n0.942699 0.798926 0.980131 H\n0.942699 0.701074 0.480131 H\n0.969372 0.073677 0.812890 H\n0.969372 0.426323 0.312890 H\n0.980131 0.942699 0.798926 H\n0.980131 0.557301 0.298926 H\n0.002745 0.707326 0.217996 H\n0.002745 0.792674 0.717996 H\n0.183634 0.683634 0.816366 S\n0.183634 0.816366 0.316366 S\n0.316366 0.183634 0.816366 S\n0.316366 0.316366 0.316366 S\n0.683634 0.683634 0.683634 S\n0.683634 0.816366 0.183634 S\n0.816366 0.183634 0.683634 S\n0.816366 0.316366 0.183634 S\n0.996157 0.992809 0.155055 O\n0.996157 0.507191 0.655055 O\n0.007191 0.655055 0.503843 O\n0.007191 0.844945 0.003843 O\n0.046910 0.144786 0.291713 O\n0.046910 0.355214 0.791713 O\n0.073958 0.826019 0.266650 O\n0.073958 0.673981 0.766650 O\n0.144786 0.291713 0.046910 O\n0.144786 0.208287 0.546910 O\n0.155055 0.996157 0.992809 O\n0.155055 0.503843 0.492809 O\n0.173981 0.766650 0.426042 O\n0.173981 0.733350 0.926042 O\n0.208287 0.546910 0.144786 O\n0.208287 0.953090 0.644786 O\n0.233350 0.573958 0.826019 O\n0.233350 0.926042 0.326019 O\n0.245837 0.245837 0.245837 O\n0.245837 0.254163 0.745837 O\n0.254163 0.745837 0.245837 O\n0.254163 0.754163 0.745837 O\n0.266650 0.073958 0.826019 O\n0.266650 0.426042 0.326019 O\n0.291713 0.046910 0.144786 O\n0.291713 0.453090 0.644786 O\n0.326019 0.266650 0.426042 O\n0.326019 0.233350 0.926042 O\n0.344945 0.496157 0.992809 O\n0.344945 0.003843 0.492809 O\n0.355214 0.708287 0.546910 O\n0.355214 0.791713 0.046910 O\n0.426042 0.326019 0.266650 O\n0.426042 0.173981 0.766650 O\n0.453090 0.644786 0.291713 O\n0.453090 0.855214 0.791713 O\n0.492809 0.155055 0.503843 O\n0.492809 0.344945 0.003843 O\n0.503843 0.492809 0.155055 O\n0.503843 0.007191 0.655055 O\n0.496157 0.992809 0.344945 O\n0.496157 0.507191 0.844945 O\n0.507191 0.655055 0.996157 O\n0.507191 0.844945 0.496157 O\n0.546910 0.144786 0.208287 O\n0.546910 0.355214 0.708287 O\n0.573958 0.826019 0.233350 O\n0.573958 0.673981 0.733350 O\n0.644786 0.208287 0.953090 O\n0.644786 0.291713 0.453090 O\n0.655055 0.996157 0.507191 O\n0.655055 0.503843 0.007191 O\n0.673981 0.733350 0.573958 O\n0.673981 0.766650 0.073958 O\n0.708287 0.953090 0.855214 O\n0.708287 0.546910 0.355214 O\n0.733350 0.573958 0.673981 O\n0.733350 0.926042 0.173981 O\n0.745837 0.245837 0.254163 O\n0.745837 0.254163 0.754163 O\n0.754163 0.745837 0.254163 O\n0.754163 0.754163 0.754163 O\n0.766650 0.073958 0.673981 O\n0.766650 0.426042 0.173981 O\n0.791713 0.046910 0.355214 O\n0.791713 0.453090 0.855214 O\n0.826019 0.233350 0.573958 O\n0.826019 0.266650 0.073958 O\n0.844945 0.496157 0.507191 O\n0.844945 0.003843 0.007191 O\n0.855214 0.708287 0.953090 O\n0.855214 0.791713 0.453090 O\n0.926042 0.173981 0.733350 O\n0.926042 0.326019 0.233350 O\n0.953090 0.644786 0.208287 O\n0.953090 0.855214 0.708287 O\n0.992809 0.155055 0.996157 O\n0.992809 0.344945 0.496157 O\n0.003843 0.007191 0.844945 O\n0.003843 0.492809 0.344945 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-Cs-H-O-S",
"density": 2.1187044402521082,
"density_atomic": 0.10204805401675118,
"volume": 1881.4665487740042,
"volume_molar": 5.901279370806488,
"formula_full": "Cs4 Co4 H96 S8 O80",
"formula_reduced": "CsCoH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1054.45479605,
"energy_per_atom": -5.491952062760416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -992.94279605,
"band_gap": 2.1475,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9835633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.281000Z",
"spacegroup": 205
},
{
"id": "mp-707055",
"created_at": "2022-09-04T14:40:59.942291Z",
"structure_string": "Na16 Ge8 H96 S16 O56\n1.0\n10.807876 0.000000 0.000000\n0.000000 13.933735 0.000000\n0.000000 0.000000 14.132379\nNa Ge H S O\n16 8 96 16 56\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.499158 0.513637 0.876590 Na\n0.000842 0.986363 0.376590 Na\n0.999158 0.986363 0.123410 Na\n0.500842 0.513637 0.623410 Na\n0.500842 0.486363 0.123410 Na\n0.999158 0.013637 0.623410 Na\n0.000842 0.013637 0.876590 Na\n0.499158 0.486363 0.376590 Na\n0.000000 0.448274 0.750000 Na\n0.500000 0.051726 0.250000 Na\n0.000000 0.551726 0.250000 Na\n0.500000 0.948274 0.750000 Na\n0.188375 0.647976 0.855849 Ge\n0.311625 0.852024 0.355849 Ge\n0.688375 0.852024 0.144151 Ge\n0.811625 0.647976 0.644151 Ge\n0.811625 0.352024 0.144151 Ge\n0.688375 0.147976 0.644151 Ge\n0.311625 0.147976 0.855849 Ge\n0.188375 0.352024 0.355849 Ge\n0.967241 0.631326 0.842406 H\n0.532759 0.868674 0.342406 H\n0.467241 0.868674 0.157594 H\n0.032759 0.631326 0.657594 H\n0.032759 0.368674 0.157594 H\n0.467241 0.131326 0.657594 H\n0.532759 0.131326 0.842406 H\n0.967241 0.368674 0.342406 H\n0.258571 0.491162 0.819251 H\n0.241429 0.008838 0.319251 H\n0.758571 0.008838 0.180749 H\n0.741429 0.491162 0.680749 H\n0.741429 0.508838 0.180749 H\n0.758571 0.991162 0.680749 H\n0.241429 0.991162 0.819251 H\n0.258571 0.508838 0.319251 H\n0.549465 0.819871 0.927695 H\n0.950535 0.680129 0.427695 H\n0.049465 0.680129 0.072305 H\n0.450535 0.819871 0.572305 H\n0.450535 0.180129 0.072305 H\n0.049465 0.319871 0.572305 H\n0.950535 0.319871 0.927695 H\n0.549465 0.180129 0.427695 H\n0.404564 0.819514 0.918137 H\n0.095436 0.680486 0.418137 H\n0.904564 0.680486 0.081863 H\n0.595436 0.819514 0.581863 H\n0.595436 0.180486 0.081863 H\n0.904564 0.319514 0.581863 H\n0.095436 0.319514 0.918137 H\n0.404564 0.180486 0.418137 H\n0.554506 0.664554 0.023741 H\n0.945494 0.835446 0.523741 H\n0.054506 0.835446 0.976259 H\n0.445494 0.664554 0.476259 H\n0.445494 0.335446 0.976259 H\n0.054506 0.164554 0.476259 H\n0.945494 0.164554 0.023741 H\n0.554506 0.335446 0.523741 H\n0.410096 0.653014 0.012044 H\n0.089904 0.846986 0.512044 H\n0.910096 0.846986 0.987956 H\n0.589904 0.653014 0.487956 H\n0.589904 0.346986 0.987956 H\n0.910096 0.153014 0.487956 H\n0.089904 0.153014 0.012044 H\n0.410096 0.346986 0.512044 H\n0.225176 0.453259 0.657019 H\n0.274824 0.046741 0.157019 H\n0.725176 0.046741 0.342981 H\n0.774824 0.453259 0.842981 H\n0.774824 0.546741 0.342981 H\n0.725176 0.953259 0.842981 H\n0.274824 0.953259 0.657019 H\n0.225176 0.546741 0.157019 H\n0.228734 0.356783 0.718916 H\n0.271266 0.143217 0.218916 H\n0.728734 0.143217 0.281084 H\n0.771266 0.356783 0.781084 H\n0.771266 0.643217 0.281084 H\n0.728734 0.856783 0.781084 H\n0.271266 0.856783 0.718916 H\n0.228734 0.643217 0.218916 H\n0.246305 0.408816 0.065761 H\n0.253695 0.091184 0.565761 H\n0.746305 0.091184 0.934239 H\n0.753695 0.408816 0.434239 H\n0.753695 0.591184 0.934239 H\n0.746305 0.908816 0.434239 H\n0.253695 0.908816 0.065761 H\n0.246305 0.591184 0.565761 H\n0.262154 0.491977 0.987834 H\n0.237846 0.008023 0.487834 H\n0.762154 0.008023 0.012166 H\n0.737846 0.491977 0.512166 H\n0.737846 0.508023 0.012166 H\n0.762154 0.991977 0.512166 H\n0.237846 0.991977 0.987834 H\n0.262154 0.508023 0.487834 H\n0.426500 0.670119 0.743170 H\n0.073500 0.829881 0.243170 H\n0.926500 0.829881 0.256830 H\n0.573500 0.670119 0.756830 H\n0.573500 0.329881 0.256830 H\n0.926500 0.170119 0.756830 H\n0.073500 0.170119 0.743170 H\n0.426500 0.329881 0.243170 H\n0.070306 0.847589 0.742564 H\n0.429694 0.652411 0.242564 H\n0.570306 0.652411 0.257436 H\n0.929694 0.847589 0.757436 H\n0.929694 0.152411 0.257436 H\n0.570306 0.347589 0.757436 H\n0.429694 0.347589 0.742564 H\n0.070306 0.152411 0.242564 H\n0.212267 0.707474 0.714135 S\n0.287733 0.792526 0.214135 S\n0.712267 0.792526 0.285865 S\n0.787733 0.707474 0.785865 S\n0.787733 0.292526 0.285865 S\n0.712267 0.207474 0.785865 S\n0.287733 0.207474 0.714135 S\n0.212267 0.292526 0.214135 S\n0.224302 0.736737 0.979699 S\n0.275698 0.763263 0.479699 S\n0.724302 0.763263 0.020301 S\n0.775698 0.736737 0.520301 S\n0.775698 0.263263 0.020301 S\n0.724302 0.236737 0.520301 S\n0.275698 0.236737 0.979699 S\n0.224302 0.263263 0.479699 S\n0.035648 0.588967 0.863135 O\n0.464352 0.911033 0.363135 O\n0.535648 0.911033 0.136865 O\n0.964352 0.588967 0.636865 O\n0.964352 0.411033 0.136865 O\n0.535648 0.088967 0.636865 O\n0.464352 0.088967 0.863135 O\n0.035648 0.411033 0.363135 O\n0.278857 0.535982 0.872545 O\n0.221143 0.964018 0.372545 O\n0.778857 0.964018 0.127455 O\n0.721143 0.535982 0.627455 O\n0.721143 0.464018 0.127455 O\n0.778857 0.035982 0.627455 O\n0.221143 0.035982 0.872545 O\n0.278857 0.464018 0.372545 O\n0.479214 0.856708 0.901293 O\n0.020786 0.643292 0.401293 O\n0.979214 0.643292 0.098707 O\n0.520786 0.856708 0.598707 O\n0.520786 0.143292 0.098707 O\n0.979214 0.356708 0.598707 O\n0.020786 0.356708 0.901293 O\n0.479214 0.143292 0.401293 O\n0.488356 0.616200 0.013910 O\n0.011644 0.883800 0.513910 O\n0.988356 0.883800 0.986090 O\n0.511644 0.616200 0.486090 O\n0.511644 0.383800 0.986090 O\n0.988356 0.116200 0.486090 O\n0.011644 0.116200 0.013910 O\n0.488356 0.383800 0.513910 O\n0.209297 0.426514 0.721243 O\n0.290703 0.073486 0.221243 O\n0.709297 0.073486 0.278757 O\n0.790703 0.426514 0.778757 O\n0.790703 0.573486 0.278757 O\n0.709297 0.926514 0.778757 O\n0.290703 0.926514 0.721243 O\n0.209297 0.573486 0.221243 O\n0.243654 0.478629 0.055859 O\n0.256346 0.021371 0.555859 O\n0.743654 0.021371 0.944141 O\n0.756346 0.478629 0.444141 O\n0.756346 0.521371 0.944141 O\n0.743654 0.978629 0.444141 O\n0.256346 0.978629 0.055859 O\n0.243654 0.521371 0.555859 O\n0.500000 0.628596 0.750000 O\n0.000000 0.871404 0.250000 O\n0.500000 0.371404 0.250000 O\n0.000000 0.128596 0.750000 O\n0.000000 0.892039 0.750000 O\n0.500000 0.607961 0.250000 O\n0.000000 0.107961 0.250000 O\n0.500000 0.392039 0.750000 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Na",
"Ge",
"H",
"S",
"O"
],
"chemical_system": "Ge-H-Na-O-S",
"density": 1.9152644971826174,
"density_atomic": 0.09021485449569872,
"volume": 2128.2526150851822,
"volume_molar": 6.675331677542222,
"formula_full": "Na16 Ge8 H96 S16 O56",
"formula_reduced": "Na2GeH12S2O7",
"formula_anonymous": "AB2C2D7E12",
"energy": -979.02544849,
"energy_per_atom": -5.099090877552084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -932.5054484900002,
"band_gap": 3.0947,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0375159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.254000Z",
"spacegroup": 60
},
{
"id": "mp-1195142",
"created_at": "2022-09-04T14:47:45.831920Z",
"structure_string": "Cs16 Er8 Si48 O112 F8\n1.0\n0.000000 -0.000000 -14.684640\n-8.768869 -12.521697 -0.000000\n-8.768869 12.521697 0.000000\nCs Er Si O F\n16 8 48 112 8\ndirect\n0.980404 0.093738 0.906262 Cs\n0.019596 0.906262 0.093738 Cs\n0.480404 0.406262 0.593738 Cs\n0.519596 0.593738 0.406262 Cs\n0.997793 0.613414 0.386586 Cs\n0.002207 0.386586 0.613414 Cs\n0.497793 0.886586 0.113414 Cs\n0.502207 0.113414 0.886586 Cs\n0.988558 0.895199 0.602098 Cs\n0.011442 0.602098 0.895199 Cs\n0.488558 0.102098 0.395199 Cs\n0.511442 0.395199 0.102098 Cs\n0.011442 0.104801 0.397902 Cs\n0.988558 0.397902 0.104801 Cs\n0.511442 0.897902 0.604801 Cs\n0.488558 0.604801 0.897902 Cs\n0.748293 0.749791 0.499654 Er\n0.251707 0.499654 0.749791 Er\n0.248293 0.999654 0.249791 Er\n0.751707 0.249791 0.999654 Er\n0.251707 0.250209 0.500346 Er\n0.748293 0.500346 0.250209 Er\n0.751707 0.000346 0.750209 Er\n0.248293 0.750209 0.000346 Er\n0.102434 0.630599 0.655536 Si\n0.897566 0.655536 0.630599 Si\n0.602434 0.155536 0.130599 Si\n0.397566 0.130599 0.155536 Si\n0.897566 0.369401 0.344464 Si\n0.102434 0.344464 0.369401 Si\n0.397566 0.844464 0.869401 Si\n0.602434 0.869401 0.844464 Si\n0.248627 0.839968 0.479534 Si\n0.751373 0.479534 0.839968 Si\n0.748627 0.979534 0.339968 Si\n0.251373 0.339968 0.979534 Si\n0.751373 0.160032 0.520466 Si\n0.248627 0.520466 0.160032 Si\n0.251373 0.020466 0.660032 Si\n0.748627 0.660032 0.020466 Si\n0.393642 0.673689 0.681263 Si\n0.606358 0.681263 0.673689 Si\n0.893642 0.181263 0.173689 Si\n0.106358 0.173689 0.181263 Si\n0.606358 0.326311 0.318737 Si\n0.393642 0.318737 0.326311 Si\n0.106358 0.818737 0.826311 Si\n0.893642 0.826311 0.818737 Si\n0.894070 0.836328 0.342055 Si\n0.105930 0.342055 0.836328 Si\n0.394070 0.842055 0.336328 Si\n0.605930 0.336328 0.842055 Si\n0.105930 0.163672 0.657945 Si\n0.894070 0.657945 0.163672 Si\n0.605930 0.157945 0.663672 Si\n0.394070 0.663672 0.157945 Si\n0.104665 0.851482 0.327455 Si\n0.895335 0.327455 0.851482 Si\n0.604665 0.827455 0.351482 Si\n0.395335 0.351482 0.827455 Si\n0.895335 0.148518 0.672545 Si\n0.104665 0.672545 0.148518 Si\n0.395335 0.172545 0.648518 Si\n0.604665 0.648518 0.172545 Si\n0.256849 0.654654 0.521764 Si\n0.743151 0.521764 0.654654 Si\n0.756849 0.021764 0.154654 Si\n0.243151 0.154654 0.021764 Si\n0.743151 0.345346 0.478236 Si\n0.256849 0.478236 0.345346 Si\n0.243151 0.978236 0.845346 Si\n0.756849 0.845346 0.978236 Si\n0.169990 0.619934 0.566158 O\n0.830010 0.566158 0.619934 O\n0.669990 0.066158 0.119934 O\n0.330010 0.119934 0.066158 O\n0.830010 0.380066 0.433842 O\n0.169990 0.433842 0.380066 O\n0.330010 0.933842 0.880066 O\n0.669990 0.880066 0.933842 O\n0.348188 0.594054 0.712226 O\n0.651812 0.712226 0.594054 O\n0.848188 0.212226 0.094054 O\n0.151812 0.094054 0.212226 O\n0.651812 0.405946 0.287774 O\n0.348188 0.287774 0.405946 O\n0.151812 0.787774 0.905946 O\n0.848188 0.905946 0.787774 O\n0.116084 0.741645 0.258355 O\n0.883916 0.258355 0.741645 O\n0.616084 0.758355 0.241645 O\n0.383916 0.241645 0.758355 O\n0.222320 0.738347 0.485762 O\n0.777680 0.485762 0.738347 O\n0.722320 0.985762 0.238347 O\n0.277680 0.238347 0.985762 O\n0.777680 0.261653 0.514238 O\n0.222320 0.514238 0.261653 O\n0.277680 0.014238 0.761653 O\n0.722320 0.761653 0.014238 O\n0.844822 0.795737 0.412774 O\n0.155178 0.412774 0.795737 O\n0.344822 0.912774 0.295737 O\n0.655178 0.295737 0.912774 O\n0.155178 0.204263 0.587226 O\n0.844822 0.587226 0.204263 O\n0.655178 0.087226 0.704263 O\n0.344822 0.704263 0.087226 O\n0.001226 0.863321 0.374208 O\n0.998774 0.374208 0.863321 O\n0.501226 0.874208 0.363321 O\n0.498774 0.363321 0.874208 O\n0.998774 0.136679 0.625792 O\n0.001226 0.625792 0.136679 O\n0.498774 0.125792 0.636679 O\n0.501226 0.636679 0.125792 O\n0.000000 0.607331 0.607331 O\n0.500000 0.107331 0.107331 O\n0.000000 0.392669 0.392669 O\n0.500000 0.892669 0.892669 O\n0.169101 0.866634 0.420020 O\n0.830899 0.420020 0.866634 O\n0.669101 0.920020 0.366634 O\n0.330899 0.366634 0.920020 O\n0.830899 0.133366 0.579980 O\n0.169101 0.579980 0.133366 O\n0.330899 0.079980 0.633366 O\n0.669101 0.633366 0.079980 O\n0.124483 0.928152 0.280168 O\n0.875517 0.280168 0.928152 O\n0.624483 0.780168 0.428152 O\n0.375517 0.428152 0.780168 O\n0.875517 0.071848 0.719832 O\n0.124483 0.719832 0.071848 O\n0.375517 0.219832 0.571848 O\n0.624483 0.571848 0.219832 O\n0.500000 0.645550 0.645550 O\n0.000000 0.145550 0.145550 O\n0.500000 0.354450 0.354450 O\n0.000000 0.854450 0.854450 O\n0.350152 0.838866 0.435759 O\n0.649849 0.435759 0.838866 O\n0.850151 0.935759 0.338866 O\n0.149848 0.338866 0.935759 O\n0.649849 0.161134 0.564241 O\n0.350152 0.564241 0.161134 O\n0.149848 0.064241 0.661134 O\n0.850151 0.661134 0.064241 O\n0.250000 0.914128 0.585872 O\n0.750000 0.585872 0.914128 O\n0.750000 0.085872 0.414128 O\n0.250000 0.414128 0.085872 O\n0.343756 0.690350 0.590512 O\n0.656244 0.590512 0.690350 O\n0.843756 0.090512 0.190350 O\n0.156244 0.190350 0.090512 O\n0.656244 0.309650 0.409488 O\n0.343756 0.409488 0.309650 O\n0.156244 0.909488 0.809650 O\n0.843756 0.809650 0.909488 O\n0.103764 0.741516 0.720362 O\n0.896236 0.720362 0.741516 O\n0.603764 0.220362 0.241516 O\n0.396236 0.241516 0.220362 O\n0.896236 0.258484 0.279638 O\n0.103764 0.279638 0.258484 O\n0.396236 0.779638 0.758484 O\n0.603764 0.758484 0.779638 O\n0.896177 0.767842 0.232158 O\n0.103823 0.232158 0.767842 O\n0.396177 0.732158 0.267842 O\n0.603823 0.267842 0.732158 O\n0.293276 0.568797 0.431203 O\n0.706724 0.431203 0.568797 O\n0.793276 0.931203 0.068797 O\n0.206724 0.068797 0.931203 O\n0.127216 0.560697 0.709515 O\n0.872784 0.709515 0.560697 O\n0.627216 0.209515 0.060697 O\n0.372784 0.060697 0.209515 O\n0.872784 0.439303 0.290485 O\n0.127216 0.290485 0.439303 O\n0.372784 0.790485 0.939303 O\n0.627216 0.939303 0.790485 O\n0.750000 0.893896 0.606104 F\n0.250000 0.606104 0.893896 F\n0.250000 0.106104 0.393896 F\n0.750000 0.393896 0.106104 F\n0.741291 0.605331 0.394669 F\n0.258709 0.394669 0.605331 F\n0.241291 0.894669 0.105331 F\n0.758709 0.105331 0.894669 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.4791740682698378,
"density_atomic": 0.05953894793805902,
"volume": 3224.779856703985,
"volume_molar": 10.11462407139793,
"formula_full": "Cs16 Er8 Si48 O112 F8",
"formula_reduced": "Cs2ErSi6O14F",
"formula_anonymous": "ABC2D6E14",
"energy": -1514.9217731800002,
"energy_per_atom": -7.890217568645834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.28177318,
"band_gap": 4.7321,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.636000Z",
"spacegroup": 64
},
{
"id": "mp-31003",
"created_at": "2022-09-04T14:48:05.651106Z",
"structure_string": "B80 H104 I8\n1.0\n12.319264 0.000000 0.000000\n0.000000 14.390284 0.000000\n0.000000 7.055598 12.643544\nB H I\n80 104 8\ndirect\n0.771495 0.664760 0.830955 B\n0.271495 0.835240 0.669045 B\n0.228505 0.335240 0.169045 B\n0.728505 0.164760 0.330955 B\n0.800220 0.609886 0.746863 B\n0.300220 0.890114 0.753137 B\n0.199780 0.390114 0.253137 B\n0.699780 0.109886 0.246863 B\n0.697292 0.660516 0.648078 B\n0.197292 0.839484 0.851922 B\n0.302708 0.339484 0.351922 B\n0.802708 0.160516 0.148078 B\n0.671654 0.815190 0.579141 B\n0.171654 0.684810 0.920859 B\n0.328346 0.184810 0.420859 B\n0.828346 0.315190 0.079141 B\n0.752470 0.889115 0.622679 B\n0.252470 0.610885 0.877321 B\n0.247530 0.110885 0.377321 B\n0.747530 0.389115 0.122679 B\n0.744167 0.818192 0.763011 B\n0.244167 0.681808 0.736989 B\n0.255833 0.181808 0.236989 B\n0.755833 0.318192 0.263011 B\n0.667687 0.609054 0.785485 B\n0.167687 0.890946 0.714515 B\n0.332313 0.390946 0.214515 B\n0.832313 0.109054 0.285485 B\n0.595377 0.720168 0.685616 B\n0.095377 0.779832 0.814384 B\n0.404623 0.279832 0.314384 B\n0.904623 0.220168 0.185616 B\n0.627195 0.843565 0.680327 B\n0.127195 0.656435 0.819673 B\n0.372805 0.156435 0.319673 B\n0.872805 0.343565 0.180327 B\n0.641403 0.722068 0.800572 B\n0.141403 0.777932 0.699428 B\n0.358597 0.277932 0.199428 B\n0.858597 0.222068 0.300572 B\n0.853948 0.831548 0.166953 B\n0.353948 0.668452 0.333047 B\n0.146052 0.168452 0.833047 B\n0.646052 0.331548 0.666953 B\n0.830247 0.752420 0.105351 B\n0.330247 0.747580 0.394649 B\n0.169753 0.247580 0.894649 B\n0.669753 0.252420 0.605351 B\n0.931462 0.651453 0.157255 B\n0.431462 0.848547 0.342745 B\n0.068538 0.348547 0.842745 B\n0.568538 0.151453 0.657255 B\n0.947787 0.575540 0.312305 B\n0.447787 0.924460 0.187695 B\n0.052213 0.424460 0.687695 B\n0.552213 0.075540 0.812305 B\n0.862074 0.615612 0.385650 B\n0.362074 0.884388 0.114350 B\n0.137926 0.384388 0.614350 B\n0.637926 0.115612 0.885650 B\n0.872813 0.756774 0.321438 B\n0.372813 0.743226 0.178562 B\n0.127187 0.243226 0.678562 B\n0.627187 0.256774 0.821438 B\n0.962000 0.788089 0.113812 B\n0.462000 0.711911 0.386188 B\n0.038000 0.211911 0.886188 B\n0.538000 0.288089 0.613812 B\n0.028509 0.683325 0.225600 B\n0.528509 0.816675 0.274400 B\n0.971491 0.316675 0.774400 B\n0.471491 0.183325 0.725600 B\n0.989148 0.672275 0.349048 B\n0.489148 0.827725 0.150952 B\n0.010852 0.327725 0.650952 B\n0.510852 0.172275 0.849048 B\n0.980548 0.796670 0.230857 B\n0.480548 0.703330 0.269143 B\n0.019452 0.203330 0.769143 B\n0.519452 0.296670 0.730857 B\n0.854775 0.678697 0.767160 H\n0.354775 0.821303 0.732840 H\n0.145225 0.321303 0.232840 H\n0.645225 0.178697 0.267160 H\n0.803982 0.675338 0.641856 H\n0.303982 0.824662 0.858144 H\n0.196018 0.324662 0.358144 H\n0.696018 0.175338 0.141856 H\n0.777600 0.834794 0.572034 H\n0.277600 0.665206 0.927966 H\n0.222400 0.165206 0.427966 H\n0.722400 0.334794 0.072034 H\n0.827384 0.837273 0.698171 H\n0.327384 0.662727 0.801829 H\n0.172616 0.162727 0.301829 H\n0.672616 0.337273 0.198171 H\n0.810097 0.625694 0.917245 H\n0.310097 0.874306 0.582755 H\n0.189903 0.374306 0.082755 H\n0.689903 0.125694 0.417245 H\n0.859999 0.537861 0.765806 H\n0.359999 0.962139 0.734194 H\n0.140001 0.462139 0.234194 H\n0.640001 0.037861 0.265806 H\n0.679126 0.617432 0.597285 H\n0.179126 0.882568 0.902715 H\n0.320874 0.382568 0.402715 H\n0.820874 0.117432 0.097285 H\n0.640524 0.857149 0.489950 H\n0.140524 0.642851 0.010050 H\n0.359476 0.142851 0.510050 H\n0.859476 0.357149 0.989950 H\n0.785472 0.977324 0.569933 H\n0.285472 0.522676 0.930067 H\n0.214528 0.022676 0.430067 H\n0.714528 0.477324 0.069933 H\n0.766638 0.861047 0.813221 H\n0.266638 0.638953 0.686779 H\n0.233362 0.138953 0.186779 H\n0.733362 0.361047 0.313221 H\n0.621596 0.527408 0.839804 H\n0.121596 0.972592 0.660196 H\n0.378404 0.472592 0.160196 H\n0.878404 0.027408 0.339804 H\n0.505067 0.706553 0.664561 H\n0.005067 0.793447 0.835439 H\n0.494933 0.293447 0.335439 H\n0.847342 0.804436 0.366206 H\n0.994933 0.206553 0.164561 H\n0.056773 0.595459 0.829667 H\n0.443227 0.095459 0.329667 H\n0.943227 0.404541 0.170333 H\n0.771163 0.769141 0.173853 H\n0.271163 0.730859 0.326147 H\n0.228837 0.230859 0.826147 H\n0.728837 0.269141 0.673853 H\n0.824194 0.646084 0.166087 H\n0.324194 0.853916 0.333913 H\n0.175806 0.353916 0.833913 H\n0.675806 0.146084 0.666087 H\n0.840771 0.570406 0.325486 H\n0.340771 0.929594 0.174514 H\n0.159229 0.429594 0.674514 H\n0.659229 0.070406 0.825486 H\n0.789245 0.693702 0.333552 H\n0.289245 0.806298 0.166448 H\n0.210755 0.306298 0.666448 H\n0.710755 0.193702 0.833552 H\n0.816592 0.918819 0.129288 H\n0.316592 0.581181 0.370712 H\n0.183408 0.081181 0.870712 H\n0.683408 0.418819 0.629288 H\n0.774694 0.775401 0.030005 H\n0.274694 0.724599 0.469995 H\n0.225306 0.224599 0.969995 H\n0.725306 0.275401 0.530005 H\n0.953482 0.603728 0.111788 H\n0.453482 0.896272 0.388212 H\n0.046518 0.396272 0.888212 H\n0.546518 0.103728 0.611788 H\n0.976545 0.485106 0.352014 H\n0.476545 0.014894 0.147986 H\n0.023455 0.514894 0.647986 H\n0.523455 0.985106 0.852014 H\n0.825093 0.558973 0.470969 H\n0.325093 0.941027 0.029031 H\n0.174907 0.441027 0.529031 H\n0.674907 0.058973 0.970969 H\n0.444115 0.158014 0.914265 H\n0.944115 0.341986 0.585735 H\n0.555885 0.841986 0.085735 H\n0.055885 0.658014 0.414265 H\n0.380024 0.161838 0.715837 H\n0.880024 0.338162 0.784163 H\n0.619976 0.838162 0.284163 H\n0.119976 0.661838 0.215837 H\n0.487917 0.344948 0.536131 H\n0.987917 0.155052 0.963869 H\n0.512083 0.655052 0.463869 H\n0.012083 0.844948 0.036131 H\n0.652658 0.304436 0.866206 H\n0.152658 0.195564 0.633794 H\n0.347342 0.695564 0.133794 H\n0.556773 0.904541 0.670333 H\n0.541733 0.698184 0.936010 I\n0.041733 0.801816 0.563990 I\n0.458267 0.301816 0.063990 I\n0.958267 0.198184 0.436010 I\n0.079916 0.929000 0.218298 I\n0.579916 0.571000 0.281702 I\n0.920084 0.071000 0.781702 I\n0.420084 0.429000 0.718298 I\n",
"nsites": 192,
"nelements": 3,
"elements": [
"B",
"H",
"I"
],
"chemical_system": "B-H-I",
"density": 1.470529909430403,
"density_atomic": 0.0856600408566463,
"volume": 2241.418496651381,
"volume_molar": 7.030280046303232,
"formula_full": "B80 H104 I8",
"formula_reduced": "B10H13I",
"formula_anonymous": "AB10C13",
"energy": -919.98536911,
"energy_per_atom": -4.7915904641145834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -916.95336911,
"band_gap": 2.2617,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.007644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.454000Z",
"spacegroup": 14
},
{
"id": "mp-1197507",
"created_at": "2022-09-04T14:46:38.296763Z",
"structure_string": "Sr8 Mo32 H32 O120\n1.0\n0.000000 7.634800 -0.000000\n0.000000 0.000000 15.856049\n19.800902 0.000000 0.000000\nSr Mo H O\n8 32 32 120\ndirect\n0.627869 0.617049 0.965411 Sr\n0.872131 0.117049 0.534589 Sr\n0.872131 0.382951 0.465411 Sr\n0.627869 0.882951 0.034589 Sr\n0.372131 0.382951 0.034589 Sr\n0.127869 0.882951 0.465411 Sr\n0.127869 0.617049 0.534589 Sr\n0.372131 0.117049 0.965411 Sr\n0.872153 0.475042 0.114023 Mo\n0.627847 0.975042 0.385977 Mo\n0.627847 0.524958 0.614023 Mo\n0.872153 0.024958 0.885977 Mo\n0.127847 0.524958 0.885977 Mo\n0.372153 0.024958 0.614023 Mo\n0.372153 0.475042 0.385977 Mo\n0.127847 0.975042 0.114023 Mo\n0.969490 0.680918 0.104383 Mo\n0.530510 0.180918 0.395617 Mo\n0.530510 0.319082 0.604383 Mo\n0.969490 0.819082 0.895617 Mo\n0.030510 0.319082 0.895617 Mo\n0.469490 0.819082 0.604383 Mo\n0.469490 0.680918 0.395617 Mo\n0.030510 0.180918 0.104383 Mo\n0.149253 0.611518 0.246263 Mo\n0.350747 0.111518 0.253737 Mo\n0.350747 0.388482 0.746263 Mo\n0.149253 0.888482 0.753737 Mo\n0.850747 0.388482 0.753737 Mo\n0.649253 0.888482 0.746263 Mo\n0.649253 0.611518 0.253737 Mo\n0.850747 0.111518 0.246263 Mo\n0.156090 0.821639 0.255290 Mo\n0.343910 0.321639 0.244710 Mo\n0.343910 0.178361 0.755290 Mo\n0.156090 0.678361 0.744710 Mo\n0.843910 0.178361 0.744710 Mo\n0.656090 0.678361 0.755290 Mo\n0.656090 0.821639 0.244710 Mo\n0.843910 0.321639 0.255290 Mo\n0.537522 0.722163 0.117752 H\n0.962478 0.222163 0.382248 H\n0.962478 0.277837 0.617752 H\n0.537522 0.777837 0.882248 H\n0.462478 0.277837 0.882248 H\n0.037522 0.777837 0.617752 H\n0.037522 0.722163 0.382248 H\n0.462478 0.222163 0.117752 H\n0.365572 0.731216 0.073541 H\n0.134428 0.231216 0.426459 H\n0.134428 0.268784 0.573541 H\n0.365572 0.768784 0.926459 H\n0.634428 0.268784 0.926459 H\n0.865572 0.768784 0.573541 H\n0.865572 0.731216 0.426459 H\n0.634428 0.231216 0.073541 H\n0.951123 0.543424 0.384307 H\n0.548877 0.043424 0.115693 H\n0.548877 0.456576 0.884307 H\n0.951123 0.956576 0.615693 H\n0.048877 0.456576 0.615693 H\n0.451123 0.956576 0.884307 H\n0.451123 0.543424 0.115693 H\n0.048877 0.043424 0.384307 H\n0.807650 0.580682 0.432514 H\n0.692350 0.080682 0.067486 H\n0.692350 0.419318 0.932514 H\n0.807650 0.919318 0.567486 H\n0.192350 0.419318 0.567486 H\n0.307650 0.919318 0.932514 H\n0.307650 0.580682 0.067486 H\n0.192350 0.080682 0.432514 H\n0.670944 0.529879 0.193157 O\n0.829056 0.029879 0.306843 O\n0.829056 0.470121 0.693157 O\n0.670944 0.970121 0.806843 O\n0.329056 0.470121 0.806843 O\n0.170944 0.970121 0.693157 O\n0.170944 0.529879 0.306843 O\n0.329056 0.029879 0.193157 O\n0.027489 0.567909 0.170091 O\n0.472511 0.067909 0.329909 O\n0.472511 0.432091 0.670091 O\n0.027489 0.932091 0.829909 O\n0.972511 0.432091 0.829909 O\n0.527489 0.932091 0.670091 O\n0.527489 0.567909 0.329909 O\n0.972511 0.067909 0.170091 O\n0.816084 0.590575 0.074850 O\n0.683916 0.090575 0.425150 O\n0.683916 0.409425 0.574850 O\n0.816084 0.909425 0.925150 O\n0.183916 0.409425 0.925150 O\n0.316084 0.909425 0.574850 O\n0.316084 0.590575 0.425150 O\n0.183916 0.090575 0.074850 O\n0.049634 0.448419 0.063411 O\n0.450366 0.948419 0.436589 O\n0.450366 0.551581 0.563411 O\n0.049634 0.051581 0.936589 O\n0.950366 0.551581 0.936589 O\n0.549634 0.051581 0.563411 O\n0.549634 0.448419 0.436589 O\n0.950366 0.948419 0.063411 O\n0.917555 0.401916 0.189459 O\n0.582445 0.901916 0.310541 O\n0.582445 0.598084 0.689459 O\n0.917555 0.098084 0.810541 O\n0.082445 0.598084 0.810541 O\n0.417555 0.098084 0.689459 O\n0.417555 0.401916 0.310541 O\n0.082445 0.901916 0.189459 O\n0.693677 0.424184 0.076103 O\n0.806323 0.924184 0.423897 O\n0.806323 0.575816 0.576102 O\n0.693677 0.075816 0.923898 O\n0.306323 0.575816 0.923898 O\n0.193677 0.075816 0.576102 O\n0.193677 0.424184 0.423897 O\n0.306323 0.924184 0.076103 O\n0.062303 0.723212 0.187149 O\n0.437697 0.223212 0.312851 O\n0.437697 0.276788 0.687149 O\n0.062303 0.776788 0.812851 O\n0.937697 0.276788 0.812851 O\n0.562303 0.776788 0.687149 O\n0.562303 0.723212 0.312851 O\n0.937697 0.223212 0.187149 O\n0.855642 0.767074 0.071086 O\n0.644358 0.267074 0.428914 O\n0.644358 0.232926 0.571086 O\n0.855642 0.732926 0.928914 O\n0.144358 0.232926 0.928914 O\n0.355642 0.732926 0.571086 O\n0.355642 0.767074 0.428914 O\n0.144358 0.267074 0.071086 O\n0.157805 0.670821 0.054740 O\n0.342195 0.170821 0.445260 O\n0.342195 0.329179 0.554740 O\n0.157805 0.829179 0.945260 O\n0.842195 0.329179 0.945260 O\n0.657805 0.829179 0.554740 O\n0.657805 0.670821 0.445260 O\n0.842195 0.170821 0.054740 O\n0.364855 0.615703 0.212491 O\n0.135145 0.115703 0.287509 O\n0.135145 0.384297 0.712491 O\n0.364855 0.884297 0.787509 O\n0.635145 0.384297 0.787509 O\n0.864855 0.884297 0.712491 O\n0.864855 0.615703 0.287509 O\n0.635145 0.115703 0.212491 O\n0.170880 0.708623 0.305815 O\n0.329120 0.208623 0.194185 O\n0.329120 0.291377 0.805815 O\n0.170880 0.791377 0.694185 O\n0.829120 0.291377 0.694185 O\n0.670880 0.791377 0.805815 O\n0.670880 0.708623 0.194185 O\n0.829120 0.208623 0.305815 O\n0.375510 0.813713 0.224308 O\n0.124490 0.313713 0.275692 O\n0.124490 0.186287 0.724308 O\n0.375510 0.686287 0.775692 O\n0.624490 0.186287 0.775692 O\n0.875510 0.686287 0.724308 O\n0.875510 0.813713 0.275692 O\n0.624490 0.313713 0.224308 O\n0.176782 0.880627 0.328939 O\n0.323218 0.380627 0.171061 O\n0.323218 0.119373 0.828939 O\n0.176782 0.619373 0.671061 O\n0.823218 0.119373 0.671061 O\n0.676782 0.619373 0.828939 O\n0.676782 0.880627 0.171061 O\n0.823218 0.380627 0.328939 O\n0.493499 0.738437 0.072361 O\n0.006501 0.238437 0.427639 O\n0.006501 0.261563 0.572361 O\n0.493499 0.761563 0.927639 O\n0.506501 0.261563 0.927639 O\n0.993499 0.761563 0.572361 O\n0.993499 0.738437 0.427639 O\n0.506501 0.238437 0.072361 O\n0.908899 0.541982 0.431306 O\n0.591101 0.041981 0.068694 O\n0.591101 0.458018 0.931306 O\n0.908899 0.958018 0.568694 O\n0.091101 0.458018 0.568694 O\n0.408899 0.958018 0.931306 O\n0.408899 0.541982 0.068694 O\n0.091101 0.041981 0.431306 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Sr",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O-Sr",
"density": 3.9647159443807345,
"density_atomic": 0.08009835745803892,
"volume": 2397.0528996251005,
"volume_molar": 7.518432276410681,
"formula_full": "Sr8 Mo32 H32 O120",
"formula_reduced": "SrMo4H4O15",
"formula_anonymous": "AB4C4D15",
"energy": -1434.83096467,
"energy_per_atom": -7.473077940989583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1249.92696467,
"band_gap": 2.7446,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.504000Z",
"spacegroup": 60
},
{
"id": "mp-738629",
"created_at": "2022-09-04T14:42:23.842082Z",
"structure_string": "Cs4 Ga4 H96 S8 O80\n1.0\n12.432704 0.000000 0.000000\n0.000000 12.432704 0.000000\n0.000000 0.000000 12.432704\nCs Ga H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.221619 0.509077 0.230613 H\n0.778381 0.009077 0.269387 H\n0.278381 0.490923 0.730613 H\n0.721619 0.990923 0.769387 H\n0.230613 0.221619 0.509077 H\n0.269387 0.778381 0.009077 H\n0.730613 0.278381 0.490923 H\n0.769387 0.721619 0.990923 H\n0.509077 0.230613 0.221619 H\n0.009077 0.269387 0.778381 H\n0.490923 0.730613 0.278381 H\n0.990923 0.769387 0.721619 H\n0.778381 0.490923 0.769387 H\n0.221619 0.990923 0.730613 H\n0.721619 0.509077 0.269387 H\n0.278381 0.009077 0.230613 H\n0.769387 0.778381 0.490923 H\n0.730613 0.221619 0.990923 H\n0.269387 0.721619 0.509077 H\n0.230613 0.278381 0.009077 H\n0.490923 0.769387 0.778381 H\n0.990923 0.730613 0.221619 H\n0.509077 0.269387 0.721619 H\n0.009077 0.230613 0.278381 H\n0.181277 0.627705 0.221852 H\n0.818723 0.127705 0.278148 H\n0.318723 0.372295 0.721852 H\n0.681277 0.872295 0.778148 H\n0.221852 0.181277 0.627705 H\n0.278148 0.818723 0.127705 H\n0.721852 0.318723 0.372295 H\n0.778148 0.681277 0.872295 H\n0.627705 0.221852 0.181277 H\n0.127705 0.278148 0.818723 H\n0.372295 0.721852 0.318723 H\n0.872295 0.778148 0.681277 H\n0.818723 0.372295 0.778148 H\n0.181277 0.872295 0.721852 H\n0.681277 0.627705 0.278148 H\n0.318723 0.127705 0.221852 H\n0.778148 0.818723 0.372295 H\n0.721852 0.181277 0.872295 H\n0.278148 0.681277 0.627705 H\n0.221852 0.318723 0.127705 H\n0.372295 0.778148 0.818723 H\n0.872295 0.721852 0.181277 H\n0.627705 0.278148 0.681277 H\n0.127705 0.221852 0.318723 H\n0.477611 0.706434 0.935303 H\n0.522389 0.206434 0.564697 H\n0.022389 0.293566 0.435303 H\n0.977611 0.793566 0.064697 H\n0.935303 0.477611 0.706434 H\n0.564697 0.522389 0.206434 H\n0.435303 0.022389 0.293566 H\n0.064697 0.977611 0.793566 H\n0.706434 0.935303 0.477611 H\n0.206434 0.564697 0.522389 H\n0.293566 0.435303 0.022389 H\n0.793566 0.064697 0.977611 H\n0.522389 0.293566 0.064697 H\n0.477611 0.793566 0.435303 H\n0.977611 0.706434 0.564697 H\n0.022389 0.206434 0.935303 H\n0.064697 0.522389 0.293566 H\n0.435303 0.477611 0.793566 H\n0.564697 0.977611 0.706434 H\n0.935303 0.022389 0.206434 H\n0.293566 0.064697 0.522389 H\n0.793566 0.435303 0.477611 H\n0.706434 0.564697 0.977611 H\n0.206434 0.935303 0.022389 H\n0.523850 0.702499 0.061543 H\n0.476150 0.202499 0.438457 H\n0.976150 0.297501 0.561543 H\n0.023850 0.797501 0.938457 H\n0.061543 0.523850 0.702499 H\n0.438457 0.476150 0.202499 H\n0.561543 0.976150 0.297501 H\n0.938457 0.023850 0.797501 H\n0.702499 0.061543 0.523850 H\n0.202499 0.438457 0.476150 H\n0.297501 0.561543 0.976150 H\n0.797501 0.938457 0.023850 H\n0.476150 0.297501 0.938457 H\n0.523850 0.797501 0.561543 H\n0.023850 0.702499 0.438457 H\n0.976150 0.202499 0.061543 H\n0.938457 0.476150 0.297501 H\n0.561543 0.523850 0.797501 H\n0.438457 0.023850 0.702499 H\n0.061543 0.976150 0.202499 H\n0.297501 0.938457 0.476150 H\n0.797501 0.561543 0.523850 H\n0.702499 0.438457 0.023850 H\n0.202499 0.061543 0.976150 H\n0.171980 0.828020 0.328020 S\n0.828020 0.328020 0.171980 S\n0.328020 0.171980 0.828020 S\n0.671980 0.671980 0.671980 S\n0.828020 0.171980 0.671980 S\n0.171980 0.671980 0.828020 S\n0.671980 0.828020 0.171980 S\n0.328020 0.328020 0.328020 S\n0.241780 0.758220 0.258220 O\n0.758220 0.258220 0.241780 O\n0.258220 0.241780 0.758220 O\n0.741780 0.741780 0.741780 O\n0.758220 0.241780 0.741780 O\n0.241780 0.741780 0.758220 O\n0.741780 0.758220 0.241780 O\n0.258220 0.258220 0.258220 O\n0.062152 0.780065 0.336361 O\n0.937848 0.280065 0.163639 O\n0.437848 0.219935 0.836361 O\n0.562152 0.719935 0.663639 O\n0.336361 0.062152 0.780065 O\n0.163639 0.937848 0.280065 O\n0.836361 0.437848 0.219935 O\n0.663639 0.562152 0.719935 O\n0.780065 0.336361 0.062152 O\n0.280065 0.163639 0.937848 O\n0.219935 0.836361 0.437848 O\n0.719935 0.663639 0.562152 O\n0.937848 0.219935 0.663639 O\n0.062152 0.719935 0.836361 O\n0.562152 0.780065 0.163639 O\n0.437848 0.280065 0.336361 O\n0.663639 0.937848 0.219935 O\n0.836361 0.062152 0.719935 O\n0.163639 0.562152 0.780065 O\n0.336361 0.437848 0.280065 O\n0.219935 0.663639 0.937848 O\n0.719935 0.836361 0.062152 O\n0.780065 0.163639 0.562152 O\n0.280065 0.336361 0.437848 O\n0.157571 0.552611 0.211059 O\n0.842429 0.052611 0.288941 O\n0.342429 0.447389 0.711059 O\n0.657571 0.947389 0.788941 O\n0.211059 0.157571 0.552611 O\n0.288941 0.842429 0.052611 O\n0.711059 0.342429 0.447389 O\n0.788941 0.657571 0.947389 O\n0.552611 0.211059 0.157571 O\n0.052611 0.288941 0.842429 O\n0.447389 0.711059 0.342429 O\n0.947389 0.788941 0.657571 O\n0.842429 0.447389 0.788941 O\n0.157571 0.947389 0.711059 O\n0.657571 0.552611 0.288941 O\n0.342429 0.052611 0.211059 O\n0.788941 0.842429 0.447389 O\n0.711059 0.157571 0.947389 O\n0.288941 0.657571 0.552611 O\n0.211059 0.342429 0.052611 O\n0.447389 0.788941 0.842429 O\n0.947389 0.711059 0.157571 O\n0.552611 0.288941 0.657571 O\n0.052611 0.211059 0.342429 O\n0.500553 0.658866 0.998132 O\n0.499447 0.158866 0.501868 O\n0.999447 0.341134 0.498132 O\n0.000553 0.841134 0.001868 O\n0.998132 0.500553 0.658866 O\n0.501868 0.499447 0.158866 O\n0.498132 0.999447 0.341134 O\n0.001868 0.000553 0.841134 O\n0.658866 0.998132 0.500553 O\n0.158866 0.501868 0.499447 O\n0.341134 0.498132 0.999447 O\n0.841134 0.001868 0.000553 O\n0.499447 0.341134 0.001868 O\n0.500553 0.841134 0.498132 O\n0.000553 0.658866 0.501868 O\n0.999447 0.158866 0.998132 O\n0.001868 0.499447 0.341134 O\n0.498132 0.500553 0.841134 O\n0.501868 0.000553 0.658866 O\n0.998132 0.999447 0.158866 O\n0.341134 0.001868 0.499447 O\n0.841134 0.498132 0.500553 O\n0.658866 0.501868 0.000553 O\n0.158866 0.998132 0.999447 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Ga",
"H",
"S",
"O"
],
"chemical_system": "Cs-Ga-H-O-S",
"density": 2.1115858505578458,
"density_atomic": 0.09990896194340568,
"volume": 1921.749523418731,
"volume_molar": 6.027628195567977,
"formula_full": "Cs4 Ga4 H96 S8 O80",
"formula_reduced": "CsGaH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1054.826808,
"energy_per_atom": -5.493889625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -999.866808,
"band_gap": 5.2373,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.547000Z",
"spacegroup": 205
},
{
"id": "mp-729050",
"created_at": "2022-09-04T14:42:57.966760Z",
"structure_string": "Rb4 V4 H96 S8 O80\n1.0\n12.403146 0.000000 0.000000\n0.000000 12.403146 0.000000\n0.000000 0.000000 12.403146\nRb V H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.220207 0.517211 0.220745 H\n0.779793 0.017211 0.279255 H\n0.279793 0.482789 0.720745 H\n0.720207 0.982789 0.779255 H\n0.220745 0.220207 0.517211 H\n0.279255 0.779793 0.017211 H\n0.720745 0.279793 0.482789 H\n0.779255 0.720207 0.982789 H\n0.517211 0.220745 0.220207 H\n0.017211 0.279255 0.779793 H\n0.482789 0.720745 0.279793 H\n0.982789 0.779255 0.720207 H\n0.779793 0.482789 0.779255 H\n0.220207 0.982789 0.720745 H\n0.720207 0.517211 0.279255 H\n0.279793 0.017211 0.220745 H\n0.779255 0.779793 0.482789 H\n0.720745 0.220207 0.982789 H\n0.279255 0.720207 0.517211 H\n0.220745 0.279793 0.017211 H\n0.482789 0.779255 0.779793 H\n0.982789 0.720745 0.220207 H\n0.517211 0.279255 0.720207 H\n0.017211 0.220745 0.279793 H\n0.163002 0.627556 0.205471 H\n0.836998 0.127556 0.294529 H\n0.336998 0.372444 0.705471 H\n0.663002 0.872444 0.794529 H\n0.205471 0.163002 0.627556 H\n0.294529 0.836998 0.127556 H\n0.705471 0.336998 0.372444 H\n0.794529 0.663002 0.872444 H\n0.627556 0.205471 0.163002 H\n0.127556 0.294529 0.836998 H\n0.372444 0.705471 0.336998 H\n0.872444 0.794529 0.663002 H\n0.836998 0.372444 0.794529 H\n0.163002 0.872444 0.705471 H\n0.663002 0.627556 0.294529 H\n0.336998 0.127556 0.205471 H\n0.794529 0.836998 0.372444 H\n0.705471 0.163002 0.872444 H\n0.294529 0.663002 0.627556 H\n0.205471 0.336998 0.127556 H\n0.372444 0.794529 0.836998 H\n0.872444 0.705471 0.163002 H\n0.627556 0.294529 0.663002 H\n0.127556 0.205471 0.336998 H\n0.482625 0.711654 0.937908 H\n0.517375 0.211654 0.562092 H\n0.017375 0.288346 0.437908 H\n0.982625 0.788346 0.062092 H\n0.937908 0.482625 0.711654 H\n0.562092 0.517375 0.211654 H\n0.437908 0.017375 0.288346 H\n0.062092 0.982625 0.788346 H\n0.711654 0.937908 0.482625 H\n0.211654 0.562092 0.517375 H\n0.288346 0.437908 0.017375 H\n0.788346 0.062092 0.982625 H\n0.517375 0.288346 0.062092 H\n0.482625 0.788346 0.437908 H\n0.982625 0.711654 0.562092 H\n0.017375 0.211654 0.937908 H\n0.062092 0.517375 0.288346 H\n0.437908 0.482625 0.788346 H\n0.562092 0.982625 0.711654 H\n0.937908 0.017375 0.211654 H\n0.288346 0.062092 0.517375 H\n0.788346 0.437908 0.482625 H\n0.711654 0.562092 0.982625 H\n0.211654 0.937908 0.017375 H\n0.525168 0.706820 0.063758 H\n0.474832 0.206819 0.436242 H\n0.974832 0.293181 0.563758 H\n0.025168 0.793180 0.936242 H\n0.063758 0.525168 0.706820 H\n0.436242 0.474832 0.206819 H\n0.563758 0.974832 0.293181 H\n0.936242 0.025168 0.793180 H\n0.706820 0.063758 0.525168 H\n0.206819 0.436242 0.474832 H\n0.293181 0.563758 0.974832 H\n0.793180 0.936242 0.025168 H\n0.474832 0.293181 0.936242 H\n0.525168 0.793180 0.563758 H\n0.025168 0.706820 0.436242 H\n0.974832 0.206819 0.063758 H\n0.936242 0.474832 0.293181 H\n0.563758 0.525168 0.793180 H\n0.436242 0.025168 0.706820 H\n0.063758 0.974832 0.206819 H\n0.293181 0.936242 0.474832 H\n0.793180 0.563758 0.525168 H\n0.706820 0.436242 0.025168 H\n0.206819 0.063758 0.974832 H\n0.172077 0.827923 0.327923 S\n0.827923 0.327923 0.172077 S\n0.327923 0.172077 0.827923 S\n0.672077 0.672077 0.672077 S\n0.827923 0.172077 0.672077 S\n0.172077 0.672077 0.827923 S\n0.672077 0.827923 0.172077 S\n0.327923 0.327923 0.327923 S\n0.241294 0.758706 0.258706 O\n0.758706 0.258706 0.241294 O\n0.258706 0.241294 0.758706 O\n0.741294 0.741294 0.741294 O\n0.758706 0.241294 0.741294 O\n0.241294 0.741294 0.758706 O\n0.741294 0.758706 0.241294 O\n0.258706 0.258706 0.258706 O\n0.060399 0.781904 0.334821 O\n0.939601 0.281904 0.165179 O\n0.439601 0.218096 0.834821 O\n0.560399 0.718096 0.665179 O\n0.334821 0.060399 0.781904 O\n0.165179 0.939601 0.281904 O\n0.834821 0.439601 0.218096 O\n0.665179 0.560399 0.718096 O\n0.781904 0.334821 0.060399 O\n0.281904 0.165179 0.939601 O\n0.218096 0.834821 0.439601 O\n0.718096 0.665179 0.560399 O\n0.939601 0.218096 0.665179 O\n0.060399 0.718096 0.834821 O\n0.560399 0.781904 0.165179 O\n0.439601 0.281904 0.334821 O\n0.665179 0.939601 0.218096 O\n0.834821 0.060399 0.718096 O\n0.165179 0.560399 0.781904 O\n0.334821 0.439601 0.281904 O\n0.218096 0.665179 0.939601 O\n0.718096 0.834821 0.060399 O\n0.781904 0.165179 0.560399 O\n0.281904 0.334821 0.439601 O\n0.150981 0.549779 0.198542 O\n0.849019 0.049779 0.301458 O\n0.349019 0.450221 0.698542 O\n0.650981 0.950221 0.801458 O\n0.198542 0.150981 0.549779 O\n0.301458 0.849019 0.049779 O\n0.698542 0.349019 0.450221 O\n0.801458 0.650981 0.950221 O\n0.549779 0.198542 0.150981 O\n0.049779 0.301458 0.849019 O\n0.450221 0.698542 0.349019 O\n0.950221 0.801458 0.650981 O\n0.849019 0.450221 0.801458 O\n0.150981 0.950221 0.698542 O\n0.650981 0.549779 0.301458 O\n0.349019 0.049779 0.198542 O\n0.801458 0.849019 0.450221 O\n0.698542 0.150981 0.950221 O\n0.301458 0.650981 0.549779 O\n0.198542 0.349019 0.049779 O\n0.450221 0.801458 0.849019 O\n0.950221 0.698542 0.150981 O\n0.549779 0.301458 0.650981 O\n0.049779 0.198542 0.349019 O\n0.500846 0.662567 0.000708 O\n0.499154 0.162567 0.499292 O\n0.999154 0.337433 0.500708 O\n0.000846 0.837433 0.999292 O\n0.000708 0.500846 0.662567 O\n0.499292 0.499154 0.162567 O\n0.500708 0.999154 0.337433 O\n0.999292 0.000846 0.837433 O\n0.662567 0.000708 0.500846 O\n0.162567 0.499292 0.499154 O\n0.337433 0.500708 0.999154 O\n0.837433 0.999292 0.000846 O\n0.499154 0.337433 0.999292 O\n0.500846 0.837433 0.500708 O\n0.000846 0.662567 0.499292 O\n0.999154 0.162567 0.000708 O\n0.999292 0.499154 0.337433 O\n0.500708 0.500846 0.837433 O\n0.499292 0.000846 0.662567 O\n0.000708 0.999154 0.162567 O\n0.337433 0.999292 0.499154 O\n0.837433 0.500708 0.500846 O\n0.662567 0.499292 0.000846 O\n0.162567 0.000708 0.999154 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Rb",
"V",
"H",
"S",
"O"
],
"chemical_system": "H-O-Rb-S-V",
"density": 1.8962043392699348,
"density_atomic": 0.10062494615985673,
"volume": 1908.075555091292,
"volume_molar": 5.9847393611848405,
"formula_full": "Rb4 V4 H96 S8 O80",
"formula_reduced": "RbVH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1081.27990574,
"energy_per_atom": -5.631666175729166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.51990574,
"band_gap": 5.444599999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0025603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.014000Z",
"spacegroup": 205
},
{
"id": "mp-1195969",
"created_at": "2022-09-04T14:42:48.400442Z",
"structure_string": "Ca8 H112 I16 O56\n1.0\n-9.848422 0.000000 0.460556\n0.112655 0.000000 -15.038318\n0.000000 -16.626206 0.000000\nCa H I O\n8 112 16 56\ndirect\n0.962873 0.746759 0.603090 Ca\n0.037127 0.753241 0.103090 Ca\n0.037127 0.253241 0.396910 Ca\n0.962873 0.246759 0.896910 Ca\n0.545957 0.767116 0.651811 Ca\n0.454043 0.732884 0.151811 Ca\n0.454043 0.232884 0.348189 Ca\n0.545957 0.267116 0.848189 Ca\n0.462555 0.865177 0.501435 H\n0.537445 0.634823 0.001435 H\n0.537445 0.134823 0.498565 H\n0.462555 0.365177 0.998565 H\n0.766136 0.905012 0.617598 H\n0.233864 0.594988 0.117598 H\n0.233864 0.094988 0.382402 H\n0.766136 0.405012 0.882402 H\n0.733955 0.866139 0.532035 H\n0.266045 0.633861 0.032035 H\n0.266045 0.133861 0.467965 H\n0.733955 0.366139 0.967965 H\n0.887019 0.701888 0.428054 H\n0.112981 0.798112 0.928054 H\n0.112981 0.298112 0.571946 H\n0.887019 0.201888 0.071946 H\n0.468983 0.564136 0.637938 H\n0.531017 0.935864 0.137938 H\n0.531017 0.435864 0.362062 H\n0.468983 0.064136 0.862062 H\n0.200508 0.676474 0.509226 H\n0.799492 0.823526 0.009226 H\n0.799492 0.323526 0.490774 H\n0.200508 0.176474 0.990774 H\n0.309971 0.834525 0.748606 H\n0.690029 0.665475 0.248606 H\n0.690029 0.165475 0.251394 H\n0.309971 0.334525 0.751394 H\n0.029590 0.949335 0.607002 H\n0.970410 0.550665 0.107002 H\n0.970410 0.050665 0.392998 H\n0.029590 0.449335 0.892998 H\n0.778638 0.644599 0.719779 H\n0.221362 0.855401 0.219779 H\n0.221362 0.355401 0.280221 H\n0.778638 0.144599 0.780221 H\n0.619390 0.801654 0.829692 H\n0.380610 0.698346 0.329692 H\n0.380610 0.198346 0.170308 H\n0.619390 0.301654 0.670308 H\n0.738063 0.609051 0.634251 H\n0.261937 0.890949 0.134251 H\n0.261937 0.390949 0.365749 H\n0.738063 0.109051 0.865749 H\n0.381844 0.907799 0.571110 H\n0.618156 0.592201 0.071110 H\n0.618156 0.092201 0.428890 H\n0.381844 0.407799 0.928890 H\n0.521650 0.971251 0.681445 H\n0.478350 0.528749 0.181445 H\n0.478350 0.028749 0.318555 H\n0.521650 0.471251 0.818555 H\n0.038070 0.652495 0.757392 H\n0.961930 0.847505 0.257392 H\n0.961930 0.347505 0.242608 H\n0.038070 0.152495 0.742608 H\n0.120706 0.606071 0.691251 H\n0.879294 0.893929 0.191251 H\n0.879294 0.393929 0.308749 H\n0.120706 0.106071 0.808749 H\n0.527785 0.651535 0.492267 H\n0.472215 0.848465 0.992267 H\n0.472215 0.348465 0.507733 H\n0.527785 0.151535 0.007733 H\n0.250035 0.742807 0.714375 H\n0.749965 0.757193 0.214375 H\n0.749965 0.257193 0.285625 H\n0.250035 0.242807 0.785625 H\n0.991331 0.541276 0.581553 H\n0.008669 0.958724 0.081553 H\n0.008669 0.458724 0.418447 H\n0.991331 0.041276 0.918447 H\n0.898288 0.566327 0.508751 H\n0.101712 0.933673 0.008751 H\n0.101712 0.433673 0.491249 H\n0.898288 0.066327 0.991249 H\n0.260594 0.769015 0.543117 H\n0.739406 0.730985 0.043117 H\n0.739406 0.230985 0.456883 H\n0.260594 0.269015 0.956883 H\n0.922111 0.804715 0.432732 H\n0.077889 0.695285 0.932732 H\n0.077889 0.195285 0.567268 H\n0.922111 0.304715 0.067268 H\n0.840363 0.803973 0.765769 H\n0.159637 0.696027 0.265769 H\n0.159637 0.196027 0.234231 H\n0.840363 0.303973 0.734231 H\n0.982827 0.857323 0.764211 H\n0.017173 0.642677 0.264211 H\n0.017173 0.142677 0.235789 H\n0.982827 0.357323 0.735789 H\n0.615763 0.697870 0.818285 H\n0.384237 0.802130 0.318285 H\n0.384237 0.302130 0.181715 H\n0.615763 0.197870 0.681715 H\n0.591023 0.936473 0.760777 H\n0.408977 0.563527 0.260777 H\n0.408977 0.063527 0.239223 H\n0.591023 0.436473 0.739223 H\n0.101634 0.910081 0.531289 H\n0.898366 0.589919 0.031289 H\n0.898366 0.089919 0.468711 H\n0.101634 0.410081 0.968711 H\n0.396862 0.599425 0.715305 H\n0.603138 0.900575 0.215305 H\n0.603138 0.400575 0.284695 H\n0.396862 0.099425 0.784695 H\n0.653264 0.719752 0.483476 H\n0.346736 0.780248 0.983476 H\n0.346736 0.280248 0.516524 H\n0.653264 0.219752 0.016524 H\n0.872223 0.083756 0.638326 I\n0.127777 0.416244 0.138326 I\n0.127777 0.916244 0.361674 I\n0.872223 0.583756 0.861674 I\n0.649442 0.938954 0.910606 I\n0.350558 0.561046 0.410606 I\n0.350558 0.061046 0.089394 I\n0.649442 0.438954 0.589394 I\n0.840249 0.060832 0.152863 I\n0.159751 0.439168 0.652863 I\n0.159751 0.939168 0.847137 I\n0.840249 0.560832 0.347137 I\n0.628021 0.420570 0.107196 I\n0.371979 0.079430 0.607196 I\n0.371979 0.579430 0.892804 I\n0.628021 0.920570 0.392804 I\n0.757772 0.664420 0.664775 O\n0.242228 0.835580 0.164775 O\n0.242228 0.335580 0.335225 O\n0.757772 0.164420 0.835225 O\n0.751284 0.848423 0.588157 O\n0.248716 0.651577 0.088157 O\n0.248716 0.151577 0.411843 O\n0.751284 0.348423 0.911843 O\n0.564711 0.919695 0.705400 O\n0.435289 0.580305 0.205400 O\n0.435289 0.080305 0.294600 O\n0.564711 0.419695 0.794600 O\n0.410733 0.849783 0.551409 O\n0.589267 0.650217 0.051409 O\n0.589267 0.150217 0.448591 O\n0.410733 0.349783 0.948591 O\n0.180315 0.726771 0.543784 O\n0.819685 0.773229 0.043784 O\n0.819685 0.273229 0.456216 O\n0.180315 0.226771 0.956216 O\n0.447606 0.618373 0.667129 O\n0.552394 0.881627 0.167129 O\n0.552394 0.381627 0.332871 O\n0.447606 0.118373 0.832871 O\n0.332196 0.783366 0.715835 O\n0.667804 0.716634 0.215835 O\n0.667804 0.216634 0.284165 O\n0.332196 0.283366 0.784165 O\n0.918833 0.819490 0.731324 O\n0.081167 0.680510 0.231324 O\n0.081167 0.180510 0.268676 O\n0.918833 0.319490 0.768676 O\n0.589394 0.693172 0.522848 O\n0.410606 0.806828 0.022848 O\n0.410606 0.306828 0.477152 O\n0.589394 0.193172 0.977152 O\n0.956112 0.591926 0.551947 O\n0.043888 0.908074 0.051947 O\n0.043888 0.408074 0.448053 O\n0.956112 0.091926 0.948053 O\n0.064742 0.894406 0.584467 O\n0.935258 0.605594 0.084467 O\n0.935258 0.105594 0.415533 O\n0.064742 0.394406 0.915533 O\n0.878613 0.754590 0.463045 O\n0.121387 0.745410 0.963045 O\n0.121387 0.245410 0.536955 O\n0.878613 0.254590 0.036955 O\n0.092828 0.665063 0.708333 O\n0.907172 0.834937 0.208333 O\n0.907172 0.334937 0.291667 O\n0.092828 0.165063 0.791667 O\n0.634716 0.754387 0.790003 O\n0.365284 0.745613 0.290003 O\n0.365284 0.245613 0.209997 O\n0.634716 0.254387 0.709997 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Ca",
"H",
"I",
"O"
],
"chemical_system": "Ca-H-I-O",
"density": 2.2666014678743434,
"density_atomic": 0.07799995051973271,
"volume": 2461.540023046901,
"volume_molar": 7.720698179771917,
"formula_full": "Ca8 H112 I16 O56",
"formula_reduced": "CaH14I2O7",
"formula_anonymous": "AB2C7D14",
"energy": -955.90206592,
"energy_per_atom": -4.9786565933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -911.36606592,
"band_gap": 3.6638,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.113000Z",
"spacegroup": 14
}
]
}