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=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=47",
"results": [
{
"id": "mp-704408",
"created_at": "2022-09-04T14:45:57.123062Z",
"structure_string": "K32 V8 S24 O108\n1.0\n14.143458 0.000000 0.000000\n0.000000 13.770634 0.000000\n0.000000 0.096737 14.263153\nK V S O\n32 8 24 108\ndirect\n0.788772 0.155262 0.226562 K\n0.578400 0.861043 0.715774 K\n0.174626 0.530922 0.013981 K\n0.716270 0.044500 0.484683 K\n0.216270 0.955500 0.515317 K\n0.580914 0.361468 0.247437 K\n0.850898 0.187883 0.949304 K\n0.350898 0.812117 0.050696 K\n0.759922 0.648499 0.744644 K\n0.993579 0.676449 0.450090 K\n0.572282 0.677944 0.197288 K\n0.674626 0.469078 0.986019 K\n0.792490 0.840167 0.291626 K\n0.569701 0.163346 0.794955 K\n0.697994 0.537142 0.479080 K\n0.373747 0.311292 0.958421 K\n0.292490 0.159833 0.708374 K\n0.072282 0.322056 0.802712 K\n0.288772 0.844738 0.773438 K\n0.279974 0.660665 0.299196 K\n0.994381 0.175992 0.557884 K\n0.078400 0.138957 0.284226 K\n0.146251 0.051566 0.010087 K\n0.069701 0.836654 0.205045 K\n0.493579 0.323551 0.549910 K\n0.494381 0.824008 0.442116 K\n0.259922 0.351501 0.255356 K\n0.646251 0.948434 0.989913 K\n0.080914 0.638532 0.752563 K\n0.197994 0.462858 0.520920 K\n0.779974 0.339335 0.700804 K\n0.873747 0.688708 0.041579 K\n0.421195 0.095946 0.123227 V\n0.416580 0.587944 0.875908 V\n0.916580 0.412056 0.124092 V\n0.919779 0.895189 0.630795 V\n0.921195 0.904054 0.876773 V\n0.930797 0.405547 0.367705 V\n0.430797 0.594453 0.632295 V\n0.419779 0.104811 0.369205 V\n0.956380 0.969848 0.414801 S\n0.248969 0.714342 0.549349 S\n0.100032 0.288542 0.049333 S\n0.600032 0.711458 0.950667 S\n0.570319 0.448173 0.751647 S\n0.423653 0.513672 0.095934 S\n0.283135 0.948821 0.236653 S\n0.939784 0.477029 0.589837 S\n0.244850 0.223234 0.469709 S\n0.783135 0.051179 0.763347 S\n0.781155 0.558788 0.245513 S\n0.744850 0.776766 0.530291 S\n0.923653 0.486328 0.904066 S\n0.281155 0.441212 0.754487 S\n0.456380 0.030152 0.585199 S\n0.408858 0.021394 0.911715 S\n0.601102 0.225208 0.033094 S\n0.748969 0.285658 0.450651 S\n0.439784 0.522971 0.410163 S\n0.084644 0.027243 0.736760 S\n0.584644 0.972757 0.263240 S\n0.908858 0.978606 0.088285 S\n0.101102 0.774792 0.966906 S\n0.070319 0.551827 0.248353 S\n0.825925 0.851923 0.916157 O\n0.053833 0.982391 0.826893 O\n0.526937 0.510259 0.111993 O\n0.852416 0.540540 0.320397 O\n0.174866 0.281619 0.417230 O\n0.180142 0.993715 0.711610 O\n0.955018 0.979154 0.988492 O\n0.876666 0.572228 0.863662 O\n0.199393 0.151087 0.532003 O\n0.574849 0.346362 0.720498 O\n0.301800 0.507871 0.838490 O\n0.859855 0.029063 0.837292 O\n0.163514 0.518531 0.215242 O\n0.819336 0.022880 0.669655 O\n0.080753 0.134413 0.740559 O\n0.904032 0.966900 0.510861 O\n0.695832 0.999066 0.788425 O\n0.319336 0.977120 0.330345 O\n0.895456 0.876713 0.119076 O\n0.193866 0.768314 0.619572 O\n0.846942 0.506308 0.627996 O\n0.818046 0.030801 0.079836 O\n0.179371 0.330690 0.995861 O\n0.514496 0.451705 0.390900 O\n0.163959 0.735266 0.894123 O\n0.680142 0.006285 0.288390 O\n0.026937 0.489741 0.888007 O\n0.925678 0.370256 0.244272 O\n0.679371 0.669310 0.004139 O\n0.539329 0.771830 0.011004 O\n0.425678 0.629744 0.755728 O\n0.983861 0.310283 0.409135 O\n0.269603 0.842405 0.232015 O\n0.405377 0.503916 0.989155 O\n0.007324 0.801967 0.915767 O\n0.014496 0.548295 0.609100 O\n0.507324 0.198033 0.084233 O\n0.042381 0.377857 0.084364 O\n0.632033 0.763453 0.865964 O\n0.496638 0.458914 0.825319 O\n0.816549 0.223253 0.501021 O\n0.359855 0.970937 0.162708 O\n0.286427 0.339460 0.787117 O\n0.693866 0.231686 0.380428 O\n0.977646 0.029970 0.147449 O\n0.360507 0.681397 0.917838 O\n0.966059 0.377569 0.619556 O\n0.996638 0.541086 0.174681 O\n0.674866 0.718381 0.582770 O\n0.916353 0.865418 0.754479 O\n0.074849 0.653638 0.279502 O\n0.483861 0.689717 0.590865 O\n0.074212 0.700751 0.037340 O\n0.039329 0.228170 0.988996 O\n0.132033 0.236547 0.134036 O\n0.544606 0.511163 0.665425 O\n0.376666 0.427772 0.136338 O\n0.663514 0.481469 0.784758 O\n0.663959 0.264734 0.105877 O\n0.395456 0.123287 0.880924 O\n0.394228 0.971806 0.646559 O\n0.542381 0.622143 0.915636 O\n0.968176 0.869972 0.379459 O\n0.928129 0.481702 0.481844 O\n0.382635 0.606651 0.128084 O\n0.487312 0.191093 0.406729 O\n0.860507 0.318603 0.082162 O\n0.987312 0.808907 0.593271 O\n0.188564 0.659754 0.483579 O\n0.580753 0.865587 0.259441 O\n0.786427 0.660540 0.212883 O\n0.688564 0.340246 0.516421 O\n0.882635 0.393349 0.871916 O\n0.455018 0.020846 0.011508 O\n0.548304 0.982145 0.568800 O\n0.894228 0.028194 0.353441 O\n0.318046 0.969199 0.920164 O\n0.141122 0.860987 0.012364 O\n0.797663 0.833137 0.609063 O\n0.404032 0.033100 0.489139 O\n0.553833 0.017609 0.173107 O\n0.641122 0.139013 0.987636 O\n0.311396 0.284541 0.521948 O\n0.325925 0.148077 0.083843 O\n0.769603 0.157595 0.767985 O\n0.185100 0.464884 0.721292 O\n0.316549 0.776747 0.498979 O\n0.801800 0.492129 0.161510 O\n0.517095 0.003029 0.342359 O\n0.905377 0.496084 0.010845 O\n0.416353 0.134582 0.245521 O\n0.466059 0.622431 0.380444 O\n0.352416 0.459460 0.679603 O\n0.428129 0.518298 0.518156 O\n0.811396 0.715459 0.478052 O\n0.195832 0.000934 0.211575 O\n0.297663 0.166863 0.390937 O\n0.574212 0.299249 0.962660 O\n0.468176 0.130028 0.620541 O\n0.346942 0.493692 0.372004 O\n0.048304 0.017855 0.431200 O\n0.302744 0.635177 0.607356 O\n0.802744 0.364823 0.392644 O\n0.699393 0.848913 0.467997 O\n0.044606 0.488837 0.334575 O\n0.685100 0.535116 0.278708 O\n0.017095 0.996971 0.657641 O\n0.477646 0.970030 0.852551 O\n",
"nsites": 172,
"nelements": 4,
"elements": [
"K",
"V",
"S",
"O"
],
"chemical_system": "K-O-S-V",
"density": 2.484377638746936,
"density_atomic": 0.061916067532912324,
"volume": 2777.9542024139546,
"volume_molar": 9.726297227773468,
"formula_full": "K32 V8 S24 O108",
"formula_reduced": "K8V2(S2O9)3",
"formula_anonymous": "A2B6C8D27",
"energy": -1122.84197859,
"energy_per_atom": -6.528151038313954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.04597859,
"band_gap": 3.2311,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.085000Z",
"spacegroup": 4
},
{
"id": "mp-684034",
"created_at": "2022-09-04T14:47:36.713791Z",
"structure_string": "Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
"density_atomic": 0.025465449180150528,
"volume": 6754.249602401213,
"volume_molar": 23.64828013595008,
"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
"energy_per_atom": -3.8106922503488367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.61506706,
"band_gap": 0.7307000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
"density_atomic": 0.07621265438514395,
"volume": 2256.8430582510687,
"volume_molar": 7.901759633730706,
"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -852.8962813300001,
"energy_per_atom": -4.95869931005814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -848.62428133,
"band_gap": 3.6784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
"id": "mp-1180044",
"created_at": "2022-09-04T14:43:07.654009Z",
"structure_string": "P2 H48 W24 C12 N6 O80\n1.0\n8.559697 4.941943 8.751033\n-8.559697 4.941943 8.751033\n0.000000 -9.883886 8.751033\nP H W C N O\n2 48 24 12 6 80\ndirect\n0.734117 0.734117 0.734117 P\n0.265883 0.265883 0.265883 P\n0.872283 0.255835 0.872222 H\n0.255835 0.872222 0.872283 H\n0.872222 0.872283 0.255835 H\n0.127717 0.744165 0.127778 H\n0.744165 0.127778 0.127717 H\n0.127778 0.127717 0.744165 H\n0.786520 0.159381 0.891638 H\n0.159381 0.891638 0.786520 H\n0.891638 0.786520 0.159381 H\n0.786499 0.891631 0.159357 H\n0.891631 0.159357 0.786499 H\n0.159357 0.786499 0.891631 H\n0.213480 0.840619 0.108362 H\n0.840619 0.108362 0.213480 H\n0.108362 0.213480 0.840619 H\n0.213501 0.108369 0.840643 H\n0.108369 0.840643 0.213501 H\n0.840643 0.213501 0.108369 H\n0.658414 0.284309 0.658460 H\n0.284309 0.658460 0.658414 H\n0.658460 0.658414 0.284309 H\n0.341586 0.715691 0.341540 H\n0.715691 0.341540 0.341586 H\n0.341540 0.341586 0.715691 H\n0.655334 0.177004 0.760391 H\n0.177004 0.760391 0.655334 H\n0.760391 0.655334 0.177004 H\n0.655304 0.760386 0.177033 H\n0.760386 0.177033 0.655304 H\n0.177033 0.655304 0.760386 H\n0.344666 0.822996 0.239609 H\n0.822996 0.239609 0.344666 H\n0.239609 0.344666 0.822996 H\n0.344696 0.239614 0.822967 H\n0.239614 0.822967 0.344696 H\n0.822967 0.344696 0.239614 H\n0.712605 0.325733 0.809256 H\n0.325733 0.809256 0.712605 H\n0.809256 0.712605 0.325733 H\n0.712599 0.809259 0.325739 H\n0.809259 0.325739 0.712599 H\n0.325739 0.712599 0.809259 H\n0.287395 0.674267 0.190744 H\n0.674267 0.190744 0.287395 H\n0.190744 0.287395 0.674267 H\n0.287401 0.190741 0.674261 H\n0.190741 0.674261 0.287401 H\n0.674261 0.287401 0.190741 H\n0.916999 0.697551 0.917005 W\n0.697551 0.917005 0.916999 W\n0.917005 0.916999 0.697551 W\n0.083001 0.302449 0.082995 W\n0.302449 0.082995 0.083001 W\n0.082995 0.083001 0.302449 W\n0.741120 0.521053 0.946302 W\n0.521053 0.946302 0.741120 W\n0.946302 0.741120 0.521053 W\n0.741132 0.946291 0.521052 W\n0.946291 0.521052 0.741132 W\n0.521052 0.741132 0.946291 W\n0.258880 0.478947 0.053698 W\n0.478947 0.053698 0.258880 W\n0.053698 0.258880 0.478947 W\n0.258868 0.053709 0.478948 W\n0.053709 0.478948 0.258868 W\n0.478948 0.258868 0.053709 W\n0.550925 0.550933 0.755339 W\n0.550933 0.755339 0.550925 W\n0.755339 0.550925 0.550933 W\n0.449075 0.449067 0.244661 W\n0.449067 0.244661 0.449075 W\n0.244661 0.449075 0.449067 W\n0.833864 0.207684 0.833845 C\n0.207684 0.833845 0.833864 C\n0.833845 0.833864 0.207684 C\n0.166136 0.792316 0.166155 C\n0.792316 0.166155 0.166136 C\n0.166155 0.166136 0.792316 C\n0.705519 0.224886 0.705520 C\n0.224886 0.705520 0.705519 C\n0.705520 0.705519 0.224886 C\n0.294481 0.775114 0.294480 C\n0.775114 0.294480 0.294481 C\n0.294480 0.294481 0.775114 C\n0.764740 0.277984 0.764733 N\n0.277984 0.764733 0.764740 N\n0.764733 0.764740 0.277984 N\n0.235260 0.722016 0.235267 N\n0.722016 0.235267 0.235260 N\n0.235267 0.235260 0.722016 N\n0.802862 0.655272 0.802862 O\n0.655272 0.802862 0.802862 O\n0.802862 0.802862 0.655272 O\n0.197138 0.344728 0.197138 O\n0.344728 0.197138 0.197138 O\n0.197138 0.197138 0.344728 O\n0.675216 0.675216 0.675216 O\n0.324784 0.324784 0.324784 O\n0.800082 0.800086 0.954468 O\n0.800086 0.954468 0.800082 O\n0.954468 0.800082 0.800086 O\n0.199918 0.199914 0.045532 O\n0.199914 0.045532 0.199918 O\n0.045532 0.199918 0.199914 O\n0.632176 0.632185 0.981313 O\n0.632185 0.981313 0.632176 O\n0.981313 0.632176 0.632185 O\n0.367824 0.367815 0.018687 O\n0.367815 0.018687 0.367824 O\n0.018687 0.367824 0.367815 O\n0.653387 0.497503 0.848595 O\n0.497503 0.848595 0.653387 O\n0.848595 0.653387 0.497503 O\n0.653409 0.848579 0.497493 O\n0.848579 0.497493 0.653409 O\n0.497493 0.653409 0.848579 O\n0.346613 0.502497 0.151405 O\n0.502497 0.151405 0.346613 O\n0.151405 0.346613 0.502497 O\n0.346591 0.151421 0.502507 O\n0.151421 0.502507 0.346591 O\n0.502507 0.346591 0.151421 O\n0.838900 0.590460 0.996052 O\n0.590460 0.996052 0.838900 O\n0.996052 0.838900 0.590460 O\n0.838914 0.996042 0.590454 O\n0.996042 0.590454 0.838914 O\n0.590454 0.838914 0.996042 O\n0.161100 0.409540 0.003948 O\n0.409540 0.003948 0.161100 O\n0.003948 0.161100 0.409540 O\n0.161086 0.003958 0.409546 O\n0.003958 0.409546 0.161086 O\n0.409546 0.161086 0.003958 O\n0.858482 0.455807 0.858495 O\n0.455807 0.858495 0.858482 O\n0.858495 0.858482 0.455807 O\n0.141518 0.544193 0.141505 O\n0.544193 0.141505 0.141518 O\n0.141505 0.141518 0.544193 O\n0.646134 0.488312 0.646141 O\n0.488312 0.646141 0.646134 O\n0.646141 0.646134 0.488312 O\n0.353866 0.511688 0.353859 O\n0.511688 0.353859 0.353866 O\n0.353859 0.353866 0.511688 O\n0.001498 0.709761 0.001501 O\n0.709761 0.001501 0.001498 O\n0.001501 0.001498 0.709761 O\n0.998502 0.290239 0.998499 O\n0.290239 0.998499 0.998502 O\n0.998499 0.998502 0.290239 O\n0.721688 0.420940 0.047179 O\n0.420940 0.047179 0.721688 O\n0.047179 0.721688 0.420940 O\n0.721697 0.047167 0.420939 O\n0.047167 0.420939 0.721697 O\n0.420939 0.721697 0.047167 O\n0.278312 0.579060 0.952821 O\n0.579060 0.952821 0.278312 O\n0.952821 0.278312 0.579060 O\n0.278303 0.952833 0.579061 O\n0.952833 0.579061 0.278303 O\n0.579061 0.278303 0.952833 O\n0.462926 0.462939 0.788597 O\n0.462939 0.788597 0.462926 O\n0.788597 0.462926 0.462939 O\n0.537074 0.537061 0.211403 O\n0.537061 0.211403 0.537074 O\n0.211403 0.537074 0.537061 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"P",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-W",
"density": 4.508619562071588,
"density_atomic": 0.07743935934278609,
"volume": 2221.09275515362,
"volume_molar": 7.776589077064718,
"formula_full": "P2 H48 W24 C12 N6 O80",
"formula_reduced": "PH24W12C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1294.24681122,
"energy_per_atom": -7.524690762906976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1130.60881122,
"band_gap": 3.3213,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.387000Z",
"spacegroup": 166
},
{
"id": "mp-1197646",
"created_at": "2022-09-04T14:45:37.371763Z",
"structure_string": "Ba24 Te40 Br8 O100\n1.0\n11.674292 0.000000 0.000000\n0.000000 15.780302 9.410757\n-0.000000 -15.780302 9.410757\nBa Te Br O\n24 40 8 100\ndirect\n0.500000 0.518366 0.518366 Ba\n-0.000000 0.018366 0.018366 Ba\n0.500000 0.009617 0.009617 Ba\n-0.000000 0.509617 0.509617 Ba\n0.744688 0.732195 0.226031 Ba\n0.255312 0.226031 0.732195 Ba\n0.755312 0.232195 0.726031 Ba\n0.244688 0.726031 0.232195 Ba\n0.759912 0.473648 0.686889 Ba\n0.240088 0.686889 0.473648 Ba\n0.740088 0.973648 0.186889 Ba\n0.259912 0.186889 0.973648 Ba\n0.751281 0.183587 0.962756 Ba\n0.248719 0.962756 0.183587 Ba\n0.748719 0.683587 0.462756 Ba\n0.251281 0.462756 0.683587 Ba\n0.500819 0.779735 0.057835 Ba\n0.499181 0.057835 0.779735 Ba\n0.999181 0.279735 0.557835 Ba\n0.000819 0.557835 0.279735 Ba\n0.995967 0.776288 0.063152 Ba\n0.004033 0.063152 0.776288 Ba\n0.504033 0.276288 0.563152 Ba\n0.495967 0.563152 0.276288 Ba\n0.511198 0.300075 0.128390 Te\n0.488802 0.128390 0.300075 Te\n0.988802 0.800075 0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 Te\n0.253218 0.683808 0.696039 Te\n0.999094 0.563950 0.071212 Te\n0.000906 0.071212 0.563950 Te\n0.500906 0.063950 0.571212 Te\n0.499094 0.571212 0.063950 Te\n0.752164 0.419544 0.920236 Br\n0.247836 0.920236 0.419544 Br\n0.747836 0.919544 0.420236 Br\n0.252164 0.420236 0.919544 Br\n0.500000 0.828490 0.828490 Br\n-0.000000 0.328490 0.328490 Br\n-0.000000 0.831631 0.831631 Br\n0.500000 0.331631 0.331631 Br\n0.621247 0.369843 0.716703 O\n0.378753 0.716703 0.369843 O\n0.878753 0.869843 0.216703 O\n0.121247 0.216703 0.869843 O\n0.881724 0.361521 0.711346 O\n0.118276 0.711346 0.361521 O\n0.618276 0.861521 0.211346 O\n0.381724 0.211346 0.861521 O\n0.622633 0.206397 0.853382 O\n0.377367 0.853382 0.206397 O\n0.877367 0.706397 0.353382 O\n0.122633 0.353382 0.706397 O\n0.880259 0.211781 0.855129 O\n0.119741 0.855129 0.211781 O\n0.619741 0.711781 0.355129 O\n0.380259 0.355129 0.711781 O\n0.631452 0.889575 0.034605 O\n0.368548 0.034605 0.889575 O\n0.868548 0.389575 0.534605 O\n0.131452 0.534605 0.389575 O\n0.873632 0.895458 0.041915 O\n0.126368 0.041915 0.895458 O\n0.626368 0.395458 0.541915 O\n0.373632 0.541915 0.395458 O\n0.630181 0.537472 0.384726 O\n0.369819 0.384726 0.537472 O\n0.869819 0.037472 0.884726 O\n0.130181 0.884726 0.037472 O\n0.870818 0.534613 0.391812 O\n0.129182 0.391812 0.534613 O\n0.629182 0.034613 0.891812 O\n0.370818 0.891812 0.034613 O\n0.504265 0.299259 0.800037 O\n0.495735 0.800037 0.299259 O\n0.995735 0.799259 0.300037 O\n0.004265 0.300037 0.799259 O\n0.741355 0.451912 0.450632 O\n0.258645 0.450632 0.451912 O\n0.758645 0.951912 0.950632 O\n0.241355 0.950632 0.951912 O\n0.518636 0.239175 0.011141 O\n0.481364 0.011141 0.239175 O\n0.981364 0.739175 0.511141 O\n0.018636 0.511141 0.739175 O\n0.963404 0.258860 0.017058 O\n0.036596 0.017058 0.258860 O\n0.536596 0.758860 0.517058 O\n0.463404 0.517058 0.758860 O\n0.767928 0.739717 0.003451 O\n0.232072 0.003451 0.739717 O\n0.732072 0.239717 0.503451 O\n0.267928 0.503451 0.239717 O\n0.777653 0.491062 0.236539 O\n0.222347 0.236539 0.491062 O\n0.722347 0.991062 0.736539 O\n0.277653 0.736539 0.991062 O\n0.620723 0.607569 0.716220 O\n0.379277 0.716220 0.607569 O\n0.879277 0.107569 0.216220 O\n0.120723 0.216220 0.107569 O\n0.836271 0.600772 0.634113 O\n0.163728 0.634113 0.600772 O\n0.663729 0.100772 0.134113 O\n0.336272 0.134113 0.100772 O\n0.671466 0.258801 0.133230 O\n0.328534 0.133230 0.258801 O\n0.828534 0.758801 0.633230 O\n0.171466 0.633230 0.758801 O\n0.870512 0.176223 0.102732 O\n0.129488 0.102732 0.176223 O\n0.629488 0.676223 0.602732 O\n0.370512 0.602732 0.676223 O\n0.594283 0.663092 0.091099 O\n0.405717 0.091099 0.663092 O\n0.905717 0.163092 0.591099 O\n0.094283 0.591099 0.163092 O\n0.908210 0.657561 0.099853 O\n0.091790 0.099853 0.657561 O\n0.591790 0.157561 0.599853 O\n0.408210 0.599853 0.157561 O\n0.646370 0.549992 0.145927 O\n0.353630 0.145927 0.549992 O\n0.853630 0.049992 0.645927 O\n0.146370 0.645927 0.049992 O\n0.889425 0.516592 0.125031 O\n0.110575 0.125031 0.516592 O\n0.610575 0.016592 0.625031 O\n0.389425 0.625031 0.016592 O\n0.824624 0.598894 0.842328 O\n0.175376 0.842328 0.598894 O\n0.675376 0.098894 0.342328 O\n0.324624 0.342328 0.098894 O\n0.589537 0.650288 0.894806 O\n0.410463 0.894806 0.650288 O\n0.910463 0.150288 0.394806 O\n0.089537 0.394806 0.150288 O\n0.565718 0.405288 0.151956 O\n0.434282 0.151956 0.405288 O\n0.934282 0.905288 0.651957 O\n0.065718 0.651957 0.905288 O\n",
"nsites": 172,
"nelements": 4,
"elements": [
"Ba",
"Te",
"Br",
"O"
],
"chemical_system": "Ba-Br-O-Te",
"density": 5.095071765243394,
"density_atomic": 0.0496052941950532,
"volume": 3467.371835830225,
"volume_molar": 12.140117013156527,
"formula_full": "Ba24 Te40 Br8 O100",
"formula_reduced": "Ba6Te10Br2O25",
"formula_anonymous": "A2B6C10D25",
"energy": -1042.39589355,
"energy_per_atom": -6.060441241569768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -969.42389355,
"band_gap": 3.0219000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.923000Z",
"spacegroup": 41
},
{
"id": "mp-1204006",
"created_at": "2022-09-04T14:46:08.090116Z",
"structure_string": "Na32 H40 S32 O68\n1.0\n0.000000 -11.390228 0.000000\n-11.570127 0.000000 0.982641\n0.022631 0.000000 -17.565812\nNa H S O\n32 40 32 68\ndirect\n0.357604 0.514103 0.898605 Na\n0.857604 0.485897 0.601395 Na\n0.642396 0.485897 0.101395 Na\n0.142396 0.514103 0.398605 Na\n0.114402 0.510151 0.752380 Na\n0.614402 0.489849 0.747620 Na\n0.885598 0.489849 0.247620 Na\n0.385598 0.510151 0.252380 Na\n0.131717 0.168858 0.754110 Na\n0.631717 0.831142 0.745890 Na\n0.868283 0.831142 0.245890 Na\n0.368283 0.168858 0.254110 Na\n0.127418 0.662167 0.593489 Na\n0.627418 0.337833 0.906511 Na\n0.872582 0.337833 0.406511 Na\n0.372582 0.662167 0.093489 Na\n0.127371 0.342847 0.910435 Na\n0.627371 0.657153 0.589565 Na\n0.872629 0.657153 0.089565 Na\n0.372629 0.342847 0.410435 Na\n0.858240 0.511057 0.894066 Na\n0.358240 0.488943 0.605934 Na\n0.141760 0.488943 0.105934 Na\n0.641760 0.511057 0.394066 Na\n0.899751 0.815228 0.903858 Na\n0.399751 0.184772 0.596142 Na\n0.100249 0.184772 0.096142 Na\n0.600249 0.815228 0.403858 Na\n0.398946 0.824474 0.910106 Na\n0.898946 0.175526 0.589894 Na\n0.601054 0.175526 0.089894 Na\n0.101054 0.824474 0.410106 Na\n0.887913 0.063472 0.882688 H\n0.387913 0.936528 0.617312 H\n0.112087 0.936528 0.117312 H\n0.612087 0.063472 0.382688 H\n0.899837 0.074264 0.972879 H\n0.399837 0.925736 0.527121 H\n0.100163 0.925736 0.027121 H\n0.600163 0.074264 0.472879 H\n0.062539 0.927189 0.722931 H\n0.562539 0.072811 0.777069 H\n0.937461 0.072811 0.277069 H\n0.437461 0.927189 0.222931 H\n0.201008 0.930475 0.722226 H\n0.701008 0.069525 0.777774 H\n0.798992 0.069525 0.277774 H\n0.298992 0.930475 0.222226 H\n0.067976 0.088385 0.903382 H\n0.567976 0.911615 0.596618 H\n0.932024 0.911615 0.096618 H\n0.432024 0.088385 0.403382 H\n0.206975 0.095479 0.905466 H\n0.706975 0.904521 0.594534 H\n0.793025 0.904521 0.094534 H\n0.293025 0.095479 0.405466 H\n0.383195 0.072067 0.880193 H\n0.883195 0.927933 0.619807 H\n0.616805 0.927933 0.119807 H\n0.116805 0.072067 0.380193 H\n0.374318 0.078802 0.970375 H\n0.874318 0.921198 0.529625 H\n0.625682 0.921198 0.029625 H\n0.125682 0.078802 0.470375 H\n0.217713 0.861839 0.536977 H\n0.717713 0.138161 0.963023 H\n0.782287 0.138161 0.463023 H\n0.282287 0.861839 0.036977 H\n0.130938 0.909099 0.602059 H\n0.630938 0.090901 0.897941 H\n0.869062 0.090901 0.397941 H\n0.369062 0.909099 0.102059 H\n0.884838 0.856839 0.738230 S\n0.384838 0.143161 0.761770 S\n0.115162 0.143161 0.261770 S\n0.615162 0.856839 0.238230 S\n0.379538 0.858879 0.736489 S\n0.879538 0.141121 0.763511 S\n0.620462 0.141121 0.263511 S\n0.120462 0.858879 0.236489 S\n0.353869 0.197067 0.085099 S\n0.853869 0.802933 0.414901 S\n0.646131 0.802933 0.914901 S\n0.146131 0.197067 0.585099 S\n0.852456 0.193534 0.078422 S\n0.352456 0.806466 0.421578 S\n0.147544 0.806466 0.921578 S\n0.647544 0.193534 0.578422 S\n0.878742 0.681984 0.732461 S\n0.378742 0.318016 0.767539 S\n0.121258 0.318016 0.267539 S\n0.621258 0.681984 0.232461 S\n0.376522 0.684015 0.735365 S\n0.876522 0.315985 0.764635 S\n0.623478 0.315985 0.264635 S\n0.123478 0.684015 0.235365 S\n0.383738 0.356016 0.048123 S\n0.883738 0.643984 0.451877 S\n0.616262 0.643984 0.951877 S\n0.116262 0.356016 0.548123 S\n0.886932 0.352011 0.044176 S\n0.386932 0.647989 0.455824 S\n0.113068 0.647989 0.955824 S\n0.613068 0.352011 0.544176 S\n0.759590 0.644387 0.704407 O\n0.259590 0.355613 0.795593 O\n0.240410 0.355613 0.295593 O\n0.740410 0.644387 0.204407 O\n0.899787 0.647758 0.810530 O\n0.399787 0.352242 0.689470 O\n0.100213 0.352242 0.189470 O\n0.600213 0.647758 0.310530 O\n0.970358 0.630033 0.679562 O\n0.470358 0.369967 0.820438 O\n0.029642 0.369967 0.320438 O\n0.529642 0.630033 0.179562 O\n0.387162 0.655856 0.815601 O\n0.887162 0.344144 0.684399 O\n0.612838 0.344144 0.184399 O\n0.112838 0.655856 0.315601 O\n0.266480 0.635989 0.699972 O\n0.766480 0.364011 0.800028 O\n0.733520 0.364011 0.300028 O\n0.233520 0.635989 0.199972 O\n0.480299 0.636760 0.690302 O\n0.980299 0.363240 0.809698 O\n0.519701 0.363240 0.309698 O\n0.019701 0.636760 0.190302 O\n0.304484 0.371109 0.982629 O\n0.804484 0.628891 0.517371 O\n0.695516 0.628891 0.017371 O\n0.195516 0.371109 0.482629 O\n0.508957 0.362164 0.024691 O\n0.008957 0.637836 0.475309 O\n0.491043 0.637836 0.975309 O\n0.991043 0.362164 0.524691 O\n0.357551 0.446412 0.111363 O\n0.857551 0.553588 0.388637 O\n0.642449 0.553588 0.888637 O\n0.142449 0.446412 0.611363 O\n0.859343 0.442988 0.107027 O\n0.359343 0.557012 0.392973 O\n0.140657 0.557012 0.892973 O\n0.640657 0.442988 0.607027 O\n0.014561 0.356512 0.024680 O\n0.514561 0.643488 0.475320 O\n0.985439 0.643488 0.975320 O\n0.485439 0.356512 0.524680 O\n0.812828 0.369795 0.976761 O\n0.312828 0.630205 0.523239 O\n0.187172 0.630205 0.023239 O\n0.687172 0.369795 0.476761 O\n0.918321 0.023027 0.925999 O\n0.418321 0.976973 0.574001 O\n0.081679 0.976973 0.074001 O\n0.581679 0.023027 0.425999 O\n0.130423 0.969651 0.703562 O\n0.630423 0.030349 0.796438 O\n0.869577 0.030349 0.296438 O\n0.369577 0.969651 0.203562 O\n0.135220 0.137564 0.891762 O\n0.635220 0.862436 0.608238 O\n0.864780 0.862436 0.108238 O\n0.364780 0.137564 0.391762 O\n0.352507 0.030968 0.923052 O\n0.852507 0.969032 0.576948 O\n0.647493 0.969032 0.076948 O\n0.147493 0.030968 0.423052 O\n0.137098 0.854862 0.555230 O\n0.637098 0.145138 0.944770 O\n0.862902 0.145138 0.444770 O\n0.362902 0.854862 0.055230 O\n",
"nsites": 172,
"nelements": 4,
"elements": [
"Na",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S",
"density": 2.073290270055871,
"density_atomic": 0.0743082777313343,
"volume": 2314.681557038309,
"volume_molar": 8.104266366895736,
"formula_full": "Na32 H40 S32 O68",
"formula_reduced": "Na8H10S8O17",
"formula_anonymous": "A8B8C10D17",
"energy": -916.52084743,
"energy_per_atom": -5.328609578081395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -869.8048474300001,
"band_gap": 3.8383,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.274000Z",
"spacegroup": 14
},
{
"id": "mp-1215155",
"created_at": "2022-09-04T14:39:36.121711Z",
"structure_string": "Ba84 Cd16 Bi72\n1.0\n-9.423115 -9.851126 0.000000\n-9.423115 9.851126 -0.000000\n0.000000 0.000000 -38.413990\nBa Cd Bi\n84 16 72\ndirect\n0.730574 0.269426 0.796896 Ba\n0.269426 0.730574 0.203104 Ba\n0.769426 0.230574 0.296896 Ba\n0.230574 0.769426 0.703104 Ba\n0.411918 0.940300 0.870585 Ba\n0.588082 0.059700 0.129415 Ba\n0.088082 0.559700 0.370585 Ba\n0.559700 0.088082 0.629415 Ba\n0.911918 0.440300 0.629415 Ba\n0.440300 0.911918 0.370585 Ba\n0.940300 0.411918 0.129415 Ba\n0.059700 0.588082 0.870585 Ba\n0.392353 0.267540 0.829128 Ba\n0.607647 0.732460 0.170872 Ba\n0.107647 0.232460 0.329128 Ba\n0.232460 0.107647 0.670872 Ba\n0.892353 0.767540 0.670872 Ba\n0.767540 0.892353 0.329128 Ba\n0.267540 0.392353 0.170872 Ba\n0.732460 0.607647 0.829128 Ba\n0.425044 0.325992 0.940108 Ba\n0.574956 0.674008 0.059892 Ba\n0.074956 0.174008 0.440108 Ba\n0.174008 0.074956 0.559892 Ba\n0.925044 0.825992 0.559892 Ba\n0.825992 0.925044 0.440108 Ba\n0.325992 0.425044 0.059892 Ba\n0.674008 0.574956 0.940108 Ba\n0.741637 0.936117 0.822521 Ba\n0.258363 0.063883 0.177479 Ba\n0.758363 0.563883 0.322521 Ba\n0.563883 0.758363 0.677479 Ba\n0.241637 0.436117 0.677479 Ba\n0.436117 0.241637 0.322521 Ba\n0.936117 0.741637 0.177479 Ba\n0.063883 0.258363 0.822521 Ba\n0.502055 0.825478 0.967763 Ba\n0.497945 0.174522 0.032237 Ba\n0.997945 0.674522 0.467763 Ba\n0.674522 0.997945 0.532237 Ba\n0.002055 0.325478 0.532237 Ba\n0.325478 0.002055 0.467763 Ba\n0.825478 0.502055 0.032237 Ba\n0.174522 0.497945 0.967763 Ba\n0.756625 0.936819 0.924686 Ba\n0.243375 0.063181 0.075314 Ba\n0.743375 0.563181 0.424686 Ba\n0.563181 0.743375 0.575314 Ba\n0.256625 0.436819 0.575314 Ba\n0.436819 0.256625 0.424686 Ba\n0.936819 0.756625 0.075314 Ba\n0.063181 0.243375 0.924686 Ba\n0.225153 0.010739 0.961440 Ba\n0.774847 0.989261 0.038560 Ba\n0.274847 0.489261 0.461440 Ba\n0.489261 0.274847 0.538560 Ba\n0.725153 0.510739 0.538560 Ba\n0.510739 0.725153 0.461440 Ba\n0.010739 0.225153 0.038560 Ba\n0.989261 0.774847 0.961440 Ba\n0.729042 0.008036 0.719130 Ba\n0.270958 0.991964 0.280870 Ba\n0.770958 0.491964 0.219130 Ba\n0.491964 0.770958 0.780870 Ba\n0.229042 0.508036 0.780870 Ba\n0.508036 0.229042 0.219130 Ba\n0.008036 0.729042 0.280870 Ba\n0.991964 0.270958 0.719130 Ba\n0.894400 0.105600 0.622044 Ba\n0.105600 0.894400 0.377956 Ba\n0.605600 0.394400 0.122044 Ba\n0.394400 0.605600 0.877956 Ba\n0.743587 0.256413 0.957974 Ba\n0.256413 0.743587 0.042026 Ba\n0.756413 0.243587 0.457974 Ba\n0.243587 0.756413 0.542026 Ba\n0.486100 0.271823 0.722273 Ba\n0.513900 0.728177 0.277727 Ba\n0.013900 0.228177 0.222273 Ba\n0.228177 0.013900 0.777727 Ba\n0.986100 0.771823 0.777727 Ba\n0.771823 0.986100 0.222273 Ba\n0.271823 0.486100 0.277727 Ba\n0.728177 0.513900 0.722273 Ba\n0.991837 0.008163 0.854109 Cd\n0.008163 0.991837 0.145891 Cd\n0.508163 0.491837 0.354109 Cd\n0.491837 0.508163 0.645891 Cd\n0.608571 0.150489 0.873087 Cd\n0.391429 0.849511 0.126913 Cd\n0.891429 0.349511 0.373087 Cd\n0.349511 0.891429 0.626913 Cd\n0.108571 0.650489 0.626913 Cd\n0.650489 0.108571 0.373087 Cd\n0.150489 0.608571 0.126913 Cd\n0.849511 0.391429 0.873087 Cd\n0.648533 0.351467 0.626721 Cd\n0.351467 0.648533 0.373279 Cd\n0.851467 0.148533 0.126721 Cd\n0.148533 0.851467 0.873279 Cd\n0.595833 0.770757 0.878553 Bi\n0.404167 0.229243 0.121447 Bi\n0.904167 0.729243 0.378553 Bi\n0.729243 0.904167 0.621447 Bi\n0.095833 0.270757 0.621447 Bi\n0.270757 0.095833 0.378553 Bi\n0.770757 0.595833 0.121447 Bi\n0.229243 0.404167 0.878553 Bi\n0.532287 0.079766 0.944326 Bi\n0.467713 0.920234 0.055674 Bi\n0.967713 0.420234 0.444326 Bi\n0.420234 0.967713 0.555674 Bi\n0.032287 0.579766 0.555674 Bi\n0.579766 0.032287 0.444326 Bi\n0.079766 0.532287 0.055674 Bi\n0.920234 0.467713 0.944326 Bi\n0.748585 0.251415 0.560874 Bi\n0.251415 0.748585 0.439126 Bi\n0.751415 0.248585 0.060874 Bi\n0.248585 0.751415 0.939126 Bi\n0.532946 0.068678 0.797649 Bi\n0.467054 0.931322 0.202351 Bi\n0.967054 0.431322 0.297649 Bi\n0.431322 0.967054 0.702351 Bi\n0.032946 0.568678 0.702351 Bi\n0.568678 0.032946 0.297649 Bi\n0.068678 0.532946 0.202351 Bi\n0.931322 0.467054 0.797649 Bi\n0.925035 0.074965 0.515280 Bi\n0.074965 0.925035 0.484720 Bi\n0.574965 0.425035 0.015280 Bi\n0.425035 0.574965 0.984720 Bi\n0.745057 0.254943 0.690305 Bi\n0.254943 0.745057 0.309695 Bi\n0.754943 0.245057 0.190305 Bi\n0.245057 0.754943 0.809695 Bi\n0.200080 0.078143 0.870657 Bi\n0.799920 0.921857 0.129342 Bi\n0.299920 0.421857 0.370657 Bi\n0.421857 0.299920 0.629343 Bi\n0.700080 0.578143 0.629343 Bi\n0.578143 0.700080 0.370657 Bi\n0.078143 0.200080 0.129342 Bi\n0.921857 0.799920 0.870657 Bi\n0.840320 0.159680 0.875820 Bi\n0.159680 0.840320 0.124180 Bi\n0.659680 0.340320 0.375820 Bi\n0.340320 0.659680 0.624180 Bi\n0.526469 0.473531 0.790477 Bi\n0.473531 0.526469 0.209523 Bi\n0.973531 0.026469 0.290477 Bi\n0.026469 0.973531 0.709523 Bi\n0.936501 0.063499 0.777328 Bi\n0.063499 0.936501 0.222672 Bi\n0.563499 0.436501 0.277328 Bi\n0.436501 0.563499 0.722672 Bi\n0.737684 0.762316 0.750000 Bi\n0.262316 0.237684 0.250000 Bi\n0.762316 0.737684 0.250000 Bi\n0.237684 0.262316 0.750000 Bi\n0.952263 0.047737 0.968773 Bi\n0.047737 0.952263 0.031227 Bi\n0.547737 0.452263 0.468773 Bi\n0.452263 0.547737 0.531227 Bi\n0.753608 0.753608 -0.000000 Bi\n0.246392 0.246392 -0.000000 Bi\n0.746392 0.746392 0.500000 Bi\n0.253608 0.253608 0.500000 Bi\n0.617142 0.382858 0.875311 Bi\n0.382858 0.617142 0.124689 Bi\n0.882858 0.117142 0.375311 Bi\n0.117142 0.882858 0.624689 Bi\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Bi"
],
"chemical_system": "Ba-Bi-Cd",
"density": 6.608020661817983,
"density_atomic": 0.024117298964820257,
"volume": 7131.810251674337,
"volume_molar": 24.97021233092668,
"formula_full": "Ba84 Cd16 Bi72",
"formula_reduced": "Ba21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -603.42408871,
"energy_per_atom": -3.5082795855232556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.42408871,
"band_gap": 0.3148999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.653000Z",
"spacegroup": 64
},
{
"id": "mp-685698",
"created_at": "2022-09-04T14:43:47.988224Z",
"structure_string": "Re32 Pb32 O108\n1.0\n6.483094 -0.000015 3.743017\n2.161012 6.112275 3.743026\n0.011335 0.008101 59.868646\nRe Pb O\n32 32 108\ndirect\n0.500628 0.500606 0.999765 Re\n0.500253 0.500224 0.062459 Re\n0.499723 0.499725 0.125101 Re\n0.499487 0.000098 0.187616 Re\n0.500224 0.999876 0.062459 Re\n0.999855 0.500215 0.062461 Re\n0.499475 0.499468 0.187618 Re\n0.500231 -0.000098 0.312456 Re\n0.500076 0.500032 0.249982 Re\n0.000102 0.499476 0.187619 Re\n0.500211 0.500229 0.312457 Re\n0.500000 0.500027 0.374994 Re\n-0.000094 0.500225 0.312455 Re\n0.498448 0.498433 0.437989 Re\n0.498452 0.999208 0.437989 Re\n0.499776 -0.000540 0.562622 Re\n0.499380 0.499369 0.500231 Re\n0.999191 0.498452 0.437990 Re\n0.499785 0.499778 0.562622 Re\n0.500058 0.500057 0.624981 Re\n-0.000544 0.499778 0.562622 Re\n0.500097 0.500107 0.687494 Re\n0.499887 -0.000055 0.812532 Re\n0.499836 0.499872 0.750052 Re\n0.500098 -0.000143 0.687491 Re\n-0.000140 0.500095 0.687493 Re\n0.499893 0.499913 0.812530 Re\n0.500382 0.500353 0.874861 Re\n0.501436 0.000848 0.937036 Re\n-0.000042 0.499897 0.812531 Re\n0.501410 0.501419 0.937041 Re\n0.000843 0.501427 0.937040 Re\n0.001097 0.001115 0.000305 Pb\n0.001112 0.495363 0.000303 Pb\n0.495335 0.001123 0.000305 Pb\n0.001985 0.002015 0.125309 Pb\n0.001566 0.001634 0.061899 Pb\n0.493505 0.002024 0.125307 Pb\n0.002169 0.002124 0.250231 Pb\n0.493875 0.002139 0.250229 Pb\n0.002315 0.002336 0.186625 Pb\n0.002000 0.493515 0.125308 Pb\n0.006336 0.006355 0.435124 Pb\n0.494995 -0.000155 0.375662 Pb\n-0.002424 -0.002420 0.500546 Pb\n0.002121 0.002129 0.311699 Pb\n0.002148 0.493903 0.250228 Pb\n0.998539 0.998558 0.563047 Pb\n-0.002400 0.500460 0.500548 Pb\n-0.000164 -0.000146 0.375666 Pb\n0.500450 -0.002397 0.500549 Pb\n-0.000157 0.495001 0.375663 Pb\n0.499749 0.000115 0.624997 Pb\n0.000674 0.000558 0.812269 Pb\n0.000172 0.000148 0.624996 Pb\n0.500238 0.999755 0.750052 Pb\n0.001662 0.001668 0.874404 Pb\n0.000142 0.499765 0.624994 Pb\n0.999830 0.999485 0.750033 Pb\n0.501428 0.001662 0.874401 Pb\n0.999690 0.500351 0.750033 Pb\n0.999892 0.999734 0.687584 Pb\n0.001684 0.501462 0.874401 Pb\n0.001068 0.001072 0.937100 Pb\n0.183730 0.566787 0.022837 O\n0.183172 0.183176 0.070738 O\n0.566772 0.183732 0.022838 O\n0.183167 0.567751 0.070739 O\n0.566785 0.566776 0.022838 O\n0.567750 0.183173 0.070738 O\n0.433676 0.433675 0.102022 O\n0.433800 0.813893 0.054802 O\n0.183244 0.183242 0.195844 O\n0.181728 0.567839 0.147824 O\n0.813893 0.433782 0.054803 O\n0.433678 0.816477 0.102021 O\n0.183243 0.566775 0.195842 O\n0.567848 0.181730 0.147822 O\n0.816481 0.433670 0.102023 O\n0.813888 0.813897 0.054803 O\n0.566792 0.183223 0.195845 O\n0.567849 0.567834 0.147823 O\n0.435669 0.435685 0.226808 O\n0.182577 0.182569 0.320856 O\n0.434715 0.815883 0.179191 O\n0.183399 0.566570 0.272934 O\n0.815875 0.434736 0.179190 O\n0.875525 0.875529 0.109175 O\n0.435674 0.814178 0.226809 O\n0.566535 0.183415 0.272938 O\n0.182557 0.568021 0.320858 O\n0.814162 0.435700 0.226804 O\n0.815874 0.815875 0.179189 O\n0.567999 0.182567 0.320858 O\n0.566529 0.566561 0.272937 O\n0.434662 0.434657 0.351858 O\n0.179909 0.569970 0.397518 O\n0.434541 0.815525 0.304302 O\n0.190326 0.190325 0.444599 O\n0.815544 0.434511 0.304300 O\n0.875065 0.875088 0.234348 O\n0.569991 0.179910 0.397518 O\n0.129793 0.129795 0.513825 O\n0.434680 0.815813 0.351856 O\n0.190321 0.562559 0.444600 O\n0.815830 0.434644 0.351859 O\n0.562561 0.190328 0.444599 O\n0.815532 0.815535 0.304302 O\n0.569979 0.569990 0.397517 O\n0.439592 0.439584 0.476281 O\n0.184720 0.562682 0.523739 O\n0.436435 0.817121 0.428666 O\n0.185071 0.185072 0.570865 O\n0.562683 0.184721 0.523738 O\n0.817116 0.436428 0.428668 O\n0.874823 0.874825 0.359440 O\n0.439593 0.810571 0.476279 O\n0.125175 0.125150 0.640561 O\n0.185064 0.562934 0.570867 O\n0.810565 0.439598 0.476279 O\n0.562681 0.562685 0.523740 O\n0.817115 0.817118 0.428667 O\n0.562941 0.185056 0.570868 O\n0.436649 0.813188 0.554622 O\n0.436856 0.436849 0.601710 O\n0.187644 0.187645 0.695203 O\n0.186306 0.563353 0.648374 O\n0.813181 0.436668 0.554622 O\n0.892764 0.892777 0.477711 O\n0.187643 0.563091 0.695203 O\n0.563353 0.186287 0.648372 O\n0.124835 0.124813 0.765691 O\n0.436861 0.812619 0.601711 O\n0.813182 0.813183 0.554622 O\n0.812606 0.436860 0.601709 O\n0.563086 0.187645 0.695203 O\n0.563359 0.563368 0.648372 O\n0.436730 0.436721 0.726619 O\n0.186342 0.186342 0.820502 O\n0.437019 0.812424 0.679767 O\n0.187309 0.563007 0.773335 O\n0.812412 0.437040 0.679767 O\n0.186347 0.563310 0.820499 O\n0.562988 0.187310 0.773335 O\n0.875901 0.875901 0.609034 O\n0.119968 0.119961 0.892511 O\n0.436714 0.813599 0.726619 O\n0.812421 0.812426 0.679766 O\n0.813598 0.436734 0.726619 O\n0.563298 0.186344 0.820501 O\n0.563002 0.563004 0.773335 O\n0.436708 0.814756 0.804222 O\n0.181153 0.181160 0.946700 O\n0.437220 0.437235 0.851351 O\n0.189937 0.559166 0.898968 O\n0.814732 0.436742 0.804224 O\n0.874944 0.874936 0.734398 O\n0.181150 0.564091 0.946701 O\n0.559138 0.189960 0.898972 O\n0.437212 0.814744 0.851353 O\n0.814734 0.814733 0.804224 O\n0.564064 0.181164 0.946701 O\n0.814744 0.437223 0.851350 O\n0.559142 0.559159 0.898970 O\n0.434449 0.434424 0.976857 O\n0.437758 0.811518 0.929900 O\n0.811537 0.437732 0.929899 O\n0.873731 0.873727 0.859853 O\n0.434454 0.816253 0.976855 O\n0.816263 0.434436 0.976857 O\n0.811527 0.811529 0.929899 O\n0.857087 0.857100 0.991091 O\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Re",
"Pb",
"O"
],
"chemical_system": "O-Pb-Re",
"density": 10.022737575764747,
"density_atomic": 0.07251284112380976,
"volume": 2371.993668077686,
"volume_molar": 8.304930087786364,
"formula_full": "Re32 Pb32 O108",
"formula_reduced": "Re8Pb8O27",
"formula_anonymous": "A8B8C27",
"energy": -1351.91570083,
"energy_per_atom": -7.859975004825582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1277.71970083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.4287226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.862000Z",
"spacegroup": 160
},
{
"id": "mp-1197314",
"created_at": "2022-09-04T14:41:36.840869Z",
"structure_string": "Si12 Bi4 H108 C40 Cl8\n1.0\n9.275581 0.000000 0.000000\n-0.343159 16.194200 0.000000\n-3.429635 -7.856763 14.722946\nSi Bi H C Cl\n12 4 108 40 8\ndirect\n0.054224 0.272232 0.212890 Si\n0.945776 0.727769 0.787110 Si\n0.800236 0.108401 0.169701 Si\n0.199764 0.891599 0.830299 Si\n0.766383 0.325780 0.294710 Si\n0.233617 0.674219 0.705290 Si\n0.374527 0.264151 0.740594 Si\n0.625473 0.735849 0.259406 Si\n0.706742 0.365062 0.847920 Si\n0.293258 0.634938 0.152080 Si\n0.645612 0.141282 0.716953 Si\n0.354388 0.858718 0.283047 Si\n0.020060 0.246752 0.395464 Bi\n0.979940 0.753248 0.604536 Bi\n0.598466 0.259997 0.604407 Bi\n0.401534 0.740003 0.395593 Bi\n0.161678 0.427496 0.353583 H\n0.838322 0.572504 0.646417 H\n0.264927 0.335584 0.354030 H\n0.735073 0.664416 0.645970 H\n0.284780 0.382944 0.281803 H\n0.715220 0.617056 0.718197 H\n0.216503 0.144379 0.185486 H\n0.783497 0.855621 0.814514 H\n0.084294 0.120249 0.083012 H\n0.915706 0.879751 0.916988 H\n0.239577 0.206841 0.124742 H\n0.760423 0.793159 0.875258 H\n0.898168 0.270467 0.074175 H\n0.101832 0.729533 0.925825 H\n0.922295 0.384927 0.167951 H\n0.077705 0.615073 0.832049 H\n0.069729 0.343872 0.113778 H\n0.930271 0.656128 0.886222 H\n0.670447 0.331521 0.149182 H\n0.329553 0.668479 0.850818 H\n0.550166 0.251782 0.159529 H\n0.449834 0.748218 0.840471 H\n0.549266 0.374471 0.223840 H\n0.450734 0.625529 0.776160 H\n0.946945 0.461664 0.421938 H\n0.053055 0.538336 0.578062 H\n0.926664 0.467841 0.318714 H\n0.073336 0.532159 0.681286 H\n0.784284 0.497735 0.378855 H\n0.215716 0.502265 0.621145 H\n0.599412 0.248954 0.350646 H\n0.400588 0.751046 0.649354 H\n0.743238 0.329241 0.443208 H\n0.256762 0.670759 0.556792 H\n0.595282 0.371576 0.397049 H\n0.404718 0.628424 0.602951 H\n0.639105 0.083586 0.261586 H\n0.360895 0.916414 0.738414 H\n0.540641 0.128597 0.191146 H\n0.459359 0.871403 0.808854 H\n0.572231 0.009936 0.142703 H\n0.427769 0.990064 0.857297 H\n0.017105 0.016461 0.143070 H\n0.982895 0.983539 0.856930 H\n0.944242 0.011436 0.230146 H\n0.055758 0.988564 0.769854 H\n0.847321 0.944909 0.114779 H\n0.152679 0.055091 0.885221 H\n0.687714 0.024578 0.003716 H\n0.312286 0.975422 0.996284 H\n0.670927 0.145855 0.048300 H\n0.329073 0.854145 0.951700 H\n0.842143 0.105030 0.026239 H\n0.157857 0.894970 0.973761 H\n0.784841 0.114539 0.593927 H\n0.215159 0.885461 0.406073 H\n0.906854 0.170371 0.703697 H\n0.093146 0.829629 0.296303 H\n0.839059 0.049189 0.650836 H\n0.160941 0.950811 0.349164 H\n0.393900 0.043879 0.656201 H\n0.606100 0.956121 0.343799 H\n0.466683 0.039899 0.565990 H\n0.533317 0.960101 0.434010 H\n0.538343 0.975511 0.622648 H\n0.461657 0.024489 0.377352 H\n0.790611 0.178751 0.873419 H\n0.209389 0.821249 0.126581 H\n0.603511 0.132461 0.853639 H\n0.396489 0.867539 0.146361 H\n0.732240 0.057058 0.803635 H\n0.267760 0.942942 0.196365 H\n0.930884 0.288294 0.875807 H\n0.069116 0.711706 0.124193 H\n0.956623 0.345551 0.810387 H\n0.043377 0.654449 0.189613 H\n0.969703 0.411723 0.929078 H\n0.030297 0.588277 0.070922 H\n0.537281 0.392024 0.953423 H\n0.462719 0.607976 0.046577 H\n0.664556 0.313591 0.960589 H\n0.335444 0.686409 0.039411 H\n0.725198 0.435516 0.013847 H\n0.274802 0.564484 0.986153 H\n0.732745 0.482380 0.791597 H\n0.267255 0.517620 0.208403 H\n0.583231 0.501217 0.846452 H\n0.416769 0.498783 0.153548 H\n0.769558 0.534857 0.912102 H\n0.230442 0.465143 0.087898 H\n0.338335 0.134782 0.780111 H\n0.661665 0.865218 0.219889 H\n0.384991 0.245092 0.879943 H\n0.615009 0.754908 0.120057 H\n0.203182 0.212430 0.807865 H\n0.796818 0.787570 0.192135 H\n0.378986 0.430605 0.859370 H\n0.621014 0.569395 0.140630 H\n0.335636 0.419112 0.747512 H\n0.664364 0.580888 0.252488 H\n0.199827 0.379177 0.786982 H\n0.800173 0.620823 0.213018 H\n0.259491 0.227804 0.577294 H\n0.740509 0.772196 0.422706 H\n0.256096 0.123483 0.588210 H\n0.743904 0.876517 0.411790 H\n0.132289 0.205127 0.630833 H\n0.867711 0.794873 0.369167 H\n0.900170 0.232474 0.254565 C\n0.099830 0.767526 0.745435 C\n0.202814 0.362837 0.310802 C\n0.797186 0.637163 0.689198 C\n0.157123 0.175455 0.145222 C\n0.842877 0.824545 0.854778 C\n0.977096 0.322792 0.135299 C\n0.022904 0.677208 0.864701 C\n0.620677 0.319431 0.196871 C\n0.379323 0.680569 0.803129 C\n0.867355 0.449160 0.359207 C\n0.132645 0.550840 0.640793 C\n0.668623 0.316415 0.378569 C\n0.331377 0.683585 0.621431 C\n0.621455 0.081417 0.194924 C\n0.378545 0.918583 0.805076 C\n0.914938 0.012215 0.164828 C\n0.085062 0.987785 0.835172 C\n0.746062 0.095434 0.051184 C\n0.253938 0.904566 0.948816 C\n0.583041 0.262297 0.740868 C\n0.416959 0.737703 0.259132 C\n0.808874 0.118406 0.661703 C\n0.191126 0.881594 0.338297 C\n0.496093 0.041743 0.632582 C\n0.503907 0.958257 0.367418 C\n0.697875 0.127076 0.822425 C\n0.302125 0.872924 0.177575 C\n0.909955 0.349767 0.866254 C\n0.090045 0.650233 0.133746 C\n0.652127 0.377156 0.953430 C\n0.347873 0.622844 0.046570 C\n0.695433 0.481340 0.848376 C\n0.304567 0.518660 0.151624 C\n0.322046 0.208764 0.808885 C\n0.677954 0.791236 0.191115 C\n0.319070 0.385491 0.788705 C\n0.680930 0.614509 0.211295 C\n0.247265 0.198560 0.622849 C\n0.752735 0.801440 0.377151 C\n0.238404 0.157575 0.361188 Cl\n0.761596 0.842425 0.638812 Cl\n0.880617 0.119811 0.406881 Cl\n0.119383 0.880189 0.593119 Cl\n0.471222 0.395673 0.605120 Cl\n0.528778 0.604327 0.394880 Cl\n0.852189 0.346178 0.641895 Cl\n0.147811 0.653822 0.358105 Cl\n",
"nsites": 172,
"nelements": 5,
"elements": [
"Si",
"Bi",
"H",
"C",
"Cl"
],
"chemical_system": "Bi-C-Cl-H-Si",
"density": 1.536133842834312,
"density_atomic": 0.07777376201728646,
"volume": 2211.542756048888,
"volume_molar": 7.743152194002759,
"formula_full": "Si12 Bi4 H108 C40 Cl8",
"formula_reduced": "Si3BiH27(C5Cl)2",
"formula_anonymous": "AB2C3D10E27",
"energy": -875.96865944,
"energy_per_atom": -5.092841043255814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -871.0566594400001,
"band_gap": 3.1206,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0928438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.930000Z",
"spacegroup": 2
},
{
"id": "mp-600224",
"created_at": "2022-09-04T14:39:41.510355Z",
"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.799307 -8.390391 0.000000\n9.799307 8.390391 0.000000\n2.615261 0.000000 12.632715\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.981239 0.549822 0.757496 Mo\n0.450178 0.242504 0.018761 Mo\n0.198120 0.421484 0.421376 Mo\n0.952085 0.745275 0.952044 Mo\n0.242504 0.018761 0.450178 Mo\n0.549822 0.757496 0.981239 Mo\n0.578516 0.578624 0.801880 Mo\n0.745275 0.952044 0.952085 Mo\n0.757496 0.981239 0.549822 Mo\n0.254725 0.047956 0.047915 Mo\n0.801880 0.578516 0.578624 Mo\n0.047915 0.254725 0.047956 Mo\n0.018770 0.242488 0.450054 Mo\n0.047956 0.047915 0.254725 Mo\n0.450054 0.018770 0.242488 Mo\n0.578624 0.801880 0.578516 Mo\n0.549946 0.981230 0.757512 Mo\n0.421484 0.421376 0.198120 Mo\n0.981230 0.757512 0.549946 Mo\n0.242488 0.450054 0.018770 Mo\n0.421376 0.198120 0.421484 Mo\n0.018761 0.450178 0.242504 Mo\n0.952044 0.952085 0.745275 Mo\n0.757512 0.549946 0.981230 Mo\n0.765457 0.765457 0.765457 P\n0.234543 0.234543 0.234543 P\n0.631084 0.624322 0.240588 H\n0.739718 0.848378 0.322629 H\n0.258668 0.676471 0.152967 H\n0.388364 0.658451 0.283775 H\n0.845754 0.846387 0.214277 H\n0.677371 0.260282 0.151622 H\n0.368916 0.375678 0.759412 H\n0.831561 0.307884 0.209451 H\n0.611636 0.341549 0.716225 H\n0.214277 0.845754 0.846387 H\n0.692187 0.168859 0.791323 H\n0.322629 0.739718 0.848378 H\n0.375678 0.759412 0.368916 H\n0.209451 0.831561 0.307884 H\n0.790549 0.168439 0.692116 H\n0.624322 0.240588 0.631084 H\n0.335940 0.606822 0.716548 H\n0.323529 0.847033 0.741332 H\n0.785723 0.154246 0.153613 H\n0.154246 0.153613 0.785723 H\n0.831141 0.208677 0.307813 H\n0.168859 0.791323 0.692187 H\n0.791323 0.692187 0.168859 H\n0.848378 0.322629 0.739718 H\n0.847033 0.741332 0.323529 H\n0.208677 0.307813 0.831141 H\n0.664060 0.393178 0.283452 H\n0.741332 0.323529 0.847033 H\n0.260282 0.151622 0.677371 H\n0.658451 0.283775 0.388364 H\n0.240588 0.631084 0.624322 H\n0.393178 0.283452 0.664060 H\n0.151622 0.677371 0.260282 H\n0.846387 0.214277 0.845754 H\n0.283452 0.664060 0.393178 H\n0.341549 0.716225 0.611636 H\n0.676471 0.152967 0.258668 H\n0.307884 0.209451 0.831561 H\n0.168439 0.692116 0.790549 H\n0.152967 0.258668 0.676471 H\n0.716225 0.611636 0.341549 H\n0.307813 0.831141 0.208677 H\n0.153613 0.785723 0.154246 H\n0.759412 0.368916 0.375678 H\n0.283775 0.388364 0.658451 H\n0.716548 0.335940 0.606822 H\n0.692116 0.790549 0.168439 H\n0.606822 0.716548 0.335940 H\n0.332877 0.710585 0.332350 C\n0.289415 0.667650 0.667123 C\n0.273741 0.796963 0.797961 C\n0.667123 0.289415 0.667650 C\n0.797961 0.273741 0.796963 C\n0.203037 0.202039 0.726259 C\n0.726259 0.203037 0.202039 C\n0.667650 0.667123 0.289415 C\n0.202039 0.726259 0.203037 C\n0.710585 0.332350 0.332877 C\n0.796963 0.797961 0.273741 C\n0.332350 0.332877 0.710585 C\n0.737694 0.737604 0.217569 N\n0.262306 0.262396 0.782431 N\n0.217569 0.737694 0.737604 N\n0.782431 0.262306 0.262396 N\n0.262396 0.782431 0.262306 N\n0.737604 0.217569 0.737694 N\n0.911652 0.657141 0.497672 O\n0.637794 0.048692 0.637644 O\n0.349381 0.153031 0.995481 O\n0.304847 0.305063 0.154162 O\n0.845838 0.695153 0.694937 O\n0.497672 0.911652 0.657141 O\n0.502328 0.088348 0.342859 O\n0.856971 0.856995 0.016968 O\n0.506516 0.212876 0.506438 O\n0.918388 0.551669 0.220787 O\n0.493562 0.493484 0.787124 O\n0.995246 0.153172 0.349244 O\n0.867798 0.515668 0.867909 O\n0.958813 0.289834 0.959266 O\n0.349244 0.995246 0.153172 O\n0.551669 0.220787 0.918388 O\n0.637644 0.637794 0.048692 O\n0.154162 0.304847 0.305063 O\n0.220787 0.918388 0.551669 O\n0.694937 0.845838 0.695153 O\n0.212876 0.506438 0.506516 O\n0.846828 0.650756 0.004754 O\n0.448331 0.779213 0.081612 O\n0.497550 0.657190 0.911708 O\n0.302089 0.302097 0.458144 O\n0.362206 0.951308 0.362356 O\n0.650756 0.004754 0.846828 O\n0.143029 0.143005 0.983032 O\n0.289834 0.959266 0.958813 O\n0.041187 0.710166 0.040734 O\n0.132091 0.132202 0.484332 O\n0.088348 0.342859 0.502328 O\n0.305063 0.154162 0.304847 O\n0.959266 0.958813 0.289834 O\n0.541856 0.697911 0.697903 O\n0.856995 0.016968 0.856971 O\n0.153031 0.995481 0.349381 O\n0.650619 0.846969 0.004519 O\n0.778979 0.448690 0.081915 O\n0.040734 0.041187 0.710166 O\n0.657141 0.497672 0.911652 O\n0.779213 0.081612 0.448331 O\n0.493484 0.787124 0.493562 O\n0.846969 0.004519 0.650619 O\n0.342810 0.088292 0.502450 O\n0.081612 0.448331 0.779213 O\n0.502450 0.342810 0.088292 O\n0.787124 0.493562 0.493484 O\n0.657190 0.911708 0.497550 O\n0.004519 0.650619 0.846969 O\n0.458144 0.302089 0.302097 O\n0.448690 0.081915 0.778979 O\n0.697903 0.541856 0.697911 O\n0.710166 0.040734 0.041187 O\n0.506438 0.506516 0.212876 O\n0.132202 0.484332 0.132091 O\n0.362356 0.362206 0.951308 O\n0.081915 0.778979 0.448690 O\n0.983032 0.143029 0.143005 O\n0.342859 0.502328 0.088348 O\n0.918085 0.221021 0.551310 O\n0.695153 0.694937 0.845838 O\n0.826041 0.826041 0.826041 O\n0.951308 0.362356 0.362206 O\n0.995481 0.349381 0.153031 O\n0.697911 0.697903 0.541856 O\n0.221021 0.551310 0.918085 O\n0.153172 0.349244 0.995246 O\n0.484332 0.132091 0.132202 O\n0.088292 0.502450 0.342810 O\n0.016968 0.856971 0.856995 O\n0.173959 0.173959 0.173959 O\n0.302097 0.458144 0.302089 O\n0.911708 0.497550 0.657190 O\n0.515668 0.867909 0.867798 O\n0.867909 0.867798 0.515668 O\n0.004754 0.846828 0.650756 O\n0.048692 0.637644 0.637794 O\n0.551310 0.918085 0.221021 O\n0.143005 0.983032 0.143029 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-P",
"density": 3.1343154683689796,
"density_atomic": 0.08279882796025435,
"volume": 2077.324090656991,
"volume_molar": 7.273219812834535,
"formula_full": "Mo24 P2 H48 C12 N6 O80",
"formula_reduced": "Mo12PH24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1225.2450075099998,
"energy_per_atom": -7.123517485523255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.27100751,
"band_gap": 2.3325,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.862000Z",
"spacegroup": 148
},
{
"id": "mp-729152",
"created_at": "2022-09-04T14:40:12.368946Z",
"structure_string": "Si2 Mo24 H48 C12 N6 O80\n1.0\n9.785394 -8.349957 0.000000\n9.785394 8.349957 0.000000\n2.660307 0.000000 12.585646\nSi Mo H C N O\n2 24 48 12 6 80\ndirect\n0.765116 0.765116 0.765116 Si\n0.234884 0.234884 0.234884 Si\n0.746199 0.950787 0.950787 Mo\n0.950787 0.950787 0.746199 Mo\n0.950787 0.746199 0.950787 Mo\n0.253801 0.049213 0.049213 Mo\n0.049213 0.049213 0.253801 Mo\n0.049213 0.253801 0.049213 Mo\n0.550191 0.980575 0.755693 Mo\n0.980575 0.755693 0.550191 Mo\n0.755693 0.550191 0.980575 Mo\n0.980575 0.550191 0.755693 Mo\n0.550191 0.755693 0.980575 Mo\n0.755693 0.980575 0.550191 Mo\n0.449809 0.019425 0.244307 Mo\n0.019425 0.244307 0.449809 Mo\n0.244307 0.449809 0.019425 Mo\n0.019425 0.449809 0.244307 Mo\n0.449809 0.244307 0.019425 Mo\n0.244307 0.019425 0.449809 Mo\n0.579231 0.803960 0.579231 Mo\n0.803960 0.579231 0.579231 Mo\n0.579231 0.579231 0.803960 Mo\n0.420769 0.196040 0.420769 Mo\n0.196040 0.420769 0.420769 Mo\n0.420769 0.420769 0.196040 Mo\n0.691060 0.170438 0.790391 H\n0.170438 0.790391 0.691060 H\n0.790391 0.691060 0.170438 H\n0.170438 0.691060 0.790391 H\n0.691060 0.790391 0.170438 H\n0.790391 0.170438 0.691060 H\n0.308940 0.829562 0.209609 H\n0.829562 0.209609 0.308940 H\n0.209609 0.308940 0.829562 H\n0.829562 0.308940 0.209609 H\n0.308940 0.209609 0.829562 H\n0.209609 0.829562 0.308940 H\n0.626948 0.243915 0.626948 H\n0.243915 0.626948 0.626948 H\n0.626948 0.626948 0.243915 H\n0.373052 0.756085 0.373052 H\n0.756085 0.373052 0.373052 H\n0.373052 0.373052 0.756085 H\n0.716192 0.342096 0.608412 H\n0.342096 0.608412 0.716192 H\n0.608412 0.716192 0.342096 H\n0.342096 0.716192 0.608412 H\n0.716192 0.608412 0.342096 H\n0.608412 0.342096 0.716192 H\n0.283808 0.657904 0.391588 H\n0.657904 0.391588 0.283808 H\n0.391588 0.283808 0.657904 H\n0.657904 0.283808 0.391588 H\n0.283808 0.391588 0.657904 H\n0.391588 0.657904 0.283808 H\n0.846123 0.212724 0.846123 H\n0.212724 0.846123 0.846123 H\n0.846123 0.846123 0.212724 H\n0.153877 0.787276 0.153877 H\n0.787276 0.153877 0.153877 H\n0.153877 0.153877 0.787276 H\n0.741231 0.323031 0.849047 H\n0.323031 0.849047 0.741231 H\n0.849047 0.741231 0.323031 H\n0.323031 0.741231 0.849047 H\n0.741231 0.849047 0.323031 H\n0.849047 0.323031 0.741231 H\n0.258769 0.676969 0.150953 H\n0.676969 0.150953 0.258769 H\n0.150953 0.258769 0.676969 H\n0.676969 0.258769 0.150953 H\n0.258769 0.150953 0.676969 H\n0.150953 0.676969 0.258769 H\n0.666875 0.292520 0.666875 C\n0.292520 0.666875 0.666875 C\n0.666875 0.666875 0.292520 C\n0.333125 0.707480 0.333125 C\n0.707480 0.333125 0.333125 C\n0.333125 0.333125 0.707480 C\n0.797900 0.273749 0.797900 C\n0.273749 0.797900 0.797900 C\n0.797900 0.797900 0.273749 C\n0.202100 0.726251 0.202100 C\n0.726251 0.202100 0.202100 C\n0.202100 0.202100 0.726251 C\n0.737152 0.219370 0.737152 N\n0.219370 0.737152 0.737152 N\n0.737152 0.737152 0.219370 N\n0.262848 0.780630 0.262848 N\n0.780630 0.262848 0.262848 N\n0.262848 0.262848 0.780630 N\n0.829376 0.829376 0.829376 O\n0.170624 0.170624 0.170624 O\n0.690127 0.850979 0.690127 O\n0.850979 0.690127 0.690127 O\n0.690127 0.690127 0.850979 O\n0.309873 0.149021 0.309873 O\n0.149021 0.309873 0.309873 O\n0.309873 0.309873 0.149021 O\n0.708628 0.039966 0.039966 O\n0.039966 0.039966 0.708628 O\n0.039966 0.708628 0.039966 O\n0.291372 0.960034 0.960034 O\n0.960034 0.960034 0.291372 O\n0.960034 0.291372 0.960034 O\n0.857638 0.020068 0.857638 O\n0.020068 0.857638 0.857638 O\n0.857638 0.857638 0.020068 O\n0.142362 0.979932 0.142362 O\n0.979932 0.142362 0.142362 O\n0.142362 0.142362 0.979932 O\n0.651436 0.003372 0.845117 O\n0.003372 0.845117 0.651436 O\n0.845117 0.651436 0.003372 O\n0.003372 0.651436 0.845117 O\n0.651436 0.845117 0.003372 O\n0.845117 0.003372 0.651436 O\n0.348564 0.996628 0.154883 O\n0.996628 0.154883 0.348564 O\n0.154883 0.348564 0.996628 O\n0.996628 0.348564 0.154883 O\n0.348564 0.154883 0.996628 O\n0.154883 0.996628 0.348564 O\n0.516066 0.866068 0.866068 O\n0.866068 0.866068 0.516066 O\n0.866068 0.516066 0.866068 O\n0.483934 0.133932 0.133932 O\n0.133932 0.133932 0.483934 O\n0.133932 0.483934 0.133932 O\n0.448622 0.081423 0.780310 O\n0.081423 0.780310 0.448622 O\n0.780310 0.448622 0.081423 O\n0.081423 0.448622 0.780310 O\n0.448622 0.780310 0.081423 O\n0.780310 0.081423 0.448622 O\n0.551378 0.918577 0.219690 O\n0.918577 0.219690 0.551378 O\n0.219690 0.551378 0.918577 O\n0.918577 0.551378 0.219690 O\n0.551378 0.219690 0.918577 O\n0.219690 0.918577 0.551378 O\n0.635547 0.053239 0.635547 O\n0.053239 0.635547 0.635547 O\n0.635547 0.635547 0.053239 O\n0.364453 0.946761 0.364453 O\n0.946761 0.364453 0.364453 O\n0.364453 0.364453 0.946761 O\n0.493263 0.914691 0.655116 O\n0.914691 0.655116 0.493263 O\n0.655116 0.493263 0.914691 O\n0.914691 0.493263 0.655116 O\n0.493263 0.655116 0.914691 O\n0.655116 0.914691 0.493263 O\n0.506737 0.085309 0.344884 O\n0.085309 0.344884 0.506737 O\n0.344884 0.506737 0.085309 O\n0.085309 0.506737 0.344884 O\n0.506737 0.344884 0.085309 O\n0.344884 0.085309 0.506737 O\n0.542444 0.699540 0.699540 O\n0.699540 0.699540 0.542444 O\n0.699540 0.542444 0.699540 O\n0.457556 0.300460 0.300460 O\n0.300460 0.300460 0.457556 O\n0.300460 0.457556 0.300460 O\n0.494466 0.786599 0.494466 O\n0.786599 0.494466 0.494466 O\n0.494466 0.494466 0.786599 O\n0.505534 0.213401 0.505534 O\n0.213401 0.505534 0.505534 O\n0.505534 0.505534 0.213401 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Si",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 3.161102770463274,
"density_atomic": 0.08362967005718948,
"volume": 2056.6863396971335,
"volume_molar": 7.200961998154251,
"formula_full": "Si2 Mo24 H48 C12 N6 O80",
"formula_reduced": "SiMo12H24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1220.40496328,
"energy_per_atom": -7.095377693488372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1088.59696328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0236658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.081000Z",
"spacegroup": 166
},
{
"id": "mp-1202794",
"created_at": "2022-09-04T14:45:16.684635Z",
"structure_string": "Si20 H114 C38\n1.0\n5.508112 8.459450 0.000000\n-5.508112 8.459450 0.000000\n0.000000 6.584995 21.896969\nSi H C\n20 114 38\ndirect\n0.071855 0.931195 0.552790 Si\n0.068805 0.928145 0.447210 Si\n0.941279 0.810369 0.638681 Si\n0.189631 0.058721 0.361319 Si\n0.035548 0.791800 0.728600 Si\n0.208200 0.964452 0.271400 Si\n0.878830 0.769297 0.823990 Si\n0.230703 0.121170 0.176010 Si\n0.654070 0.974545 0.834800 Si\n0.025455 0.345930 0.165200 Si\n0.587285 0.087121 0.736756 Si\n0.912879 0.412715 0.263244 Si\n0.679537 0.926643 0.662913 Si\n0.073357 0.320463 0.337087 Si\n0.995179 0.569165 0.620529 Si\n0.430835 0.004821 0.379471 Si\n0.669081 0.147976 0.885548 Si\n0.852024 0.330919 0.114452 Si\n0.466351 0.895306 0.898805 Si\n0.104694 0.533649 0.101195 Si\n0.278544 0.853766 0.611591 H\n0.146234 0.721456 0.388409 H\n0.320409 0.727626 0.561607 H\n0.272374 0.679591 0.438393 H\n0.337140 0.900938 0.532564 H\n0.099062 0.662860 0.467436 H\n0.077306 0.183295 0.528719 H\n0.816705 0.922694 0.471281 H\n0.893213 0.193474 0.552352 H\n0.806526 0.106787 0.447648 H\n0.009697 0.141767 0.607592 H\n0.858233 0.990303 0.392408 H\n0.156763 0.978448 0.686897 H\n0.021552 0.843237 0.313103 H\n0.980367 0.059806 0.729212 H\n0.940194 0.019633 0.270788 H\n0.128870 0.941896 0.767918 H\n0.058104 0.871130 0.232082 H\n0.262219 0.628196 0.773800 H\n0.371804 0.737781 0.226200 H\n0.207019 0.523263 0.739071 H\n0.476737 0.792981 0.260929 H\n0.298240 0.639685 0.693167 H\n0.360315 0.701760 0.306833 H\n0.775729 0.578024 0.882270 H\n0.421976 0.224271 0.117730 H\n0.792478 0.583734 0.802735 H\n0.416266 0.207522 0.197265 H\n0.950478 0.498311 0.838691 H\n0.501689 0.049522 0.161309 H\n0.086427 0.639246 0.883885 H\n0.360754 0.913573 0.116115 H\n0.026276 0.831122 0.883083 H\n0.168878 0.973724 0.116917 H\n0.921629 0.729893 0.931236 H\n0.270107 0.078371 0.068764 H\n0.345213 0.225907 0.699416 H\n0.774093 0.654787 0.300584 H\n0.327856 0.083586 0.760174 H\n0.916414 0.672144 0.239826 H\n0.331837 0.245369 0.776113 H\n0.754631 0.668163 0.223887 H\n0.588233 0.338692 0.731529 H\n0.661308 0.411767 0.268471 H\n0.762371 0.224474 0.697784 H\n0.775526 0.237629 0.302216 H\n0.611259 0.296998 0.657791 H\n0.703002 0.388741 0.342209 H\n0.475211 0.082368 0.603355 H\n0.917632 0.524789 0.396645 H\n0.633138 0.127398 0.569970 H\n0.872602 0.366862 0.430030 H\n0.624446 0.963584 0.558280 H\n0.036416 0.375554 0.441720 H\n0.609726 0.717626 0.656947 H\n0.282374 0.390274 0.343053 H\n0.631597 0.707719 0.732903 H\n0.292281 0.368403 0.267097 H\n0.472059 0.838790 0.704395 H\n0.161210 0.527941 0.295605 H\n0.923312 0.473087 0.547102 H\n0.526913 0.076688 0.452898 H\n0.765919 0.596408 0.586542 H\n0.403592 0.234081 0.413458 H\n0.877627 0.665542 0.525031 H\n0.334458 0.122373 0.474969 H\n0.233115 0.537058 0.545866 H\n0.462942 0.766885 0.454134 H\n0.266907 0.461119 0.621732 H\n0.538881 0.733093 0.378268 H\n0.213517 0.367381 0.580521 H\n0.632619 0.786483 0.419479 H\n0.025214 0.418685 0.725134 H\n0.581315 0.974786 0.274866 H\n0.841957 0.474471 0.712279 H\n0.525529 0.158043 0.287721 H\n0.984885 0.331023 0.676840 H\n0.668977 0.015115 0.323160 H\n0.518154 0.383855 0.825770 H\n0.616145 0.481846 0.174230 H\n0.404713 0.320912 0.888879 H\n0.679088 0.595287 0.111121 H\n0.517678 0.405504 0.900574 H\n0.594496 0.482322 0.099426 H\n0.943046 0.083976 0.865560 H\n0.916024 0.056954 0.134440 H\n0.857745 0.236919 0.811972 H\n0.763081 0.142255 0.188028 H\n0.845543 0.259104 0.887988 H\n0.740896 0.154457 0.112012 H\n0.675208 0.163599 0.990882 H\n0.836401 0.324792 0.009118 H\n0.545348 0.084994 0.992486 H\n0.915006 0.454652 0.007514 H\n0.735826 0.975867 0.983918 H\n0.024133 0.264174 0.016082 H\n0.323993 0.747010 0.895881 H\n0.252990 0.676007 0.104119 H\n0.353247 0.849191 0.822334 H\n0.150809 0.646753 0.177666 H\n0.496449 0.686852 0.847928 H\n0.313148 0.503551 0.152072 H\n0.612406 0.666023 0.963064 H\n0.333977 0.387594 0.036936 H\n0.577305 0.822590 0.995435 H\n0.177410 0.422695 0.004565 H\n0.435295 0.755645 0.002835 H\n0.244355 0.564705 0.997165 H\n0.212729 0.010799 0.951305 H\n0.989201 0.787271 0.048695 H\n0.314488 0.120734 0.948591 H\n0.879266 0.685512 0.051409 H\n0.245327 0.128871 0.882830 H\n0.871129 0.754673 0.117170 H\n0.270646 0.844676 0.565734 C\n0.155324 0.729354 0.434266 C\n0.006089 0.131246 0.561357 C\n0.868754 0.993911 0.438643 C\n0.078748 0.959383 0.727437 C\n0.040617 0.921252 0.272563 C\n0.217214 0.629784 0.734127 C\n0.370216 0.782786 0.265873 C\n0.844748 0.591702 0.837863 C\n0.408298 0.155252 0.162137 C\n0.988783 0.741455 0.886069 C\n0.258545 0.011217 0.113931 C\n0.378426 0.166362 0.743855 C\n0.833638 0.621574 0.256145 C\n0.643974 0.251420 0.703276 C\n0.748580 0.356026 0.296724 C\n0.595943 0.036437 0.591864 C\n0.963563 0.404057 0.408136 C\n0.591596 0.783087 0.692138 C\n0.216913 0.408404 0.307862 C\n0.880072 0.577815 0.564406 C\n0.422185 0.119928 0.435594 C\n0.196046 0.476822 0.588956 C\n0.523178 0.803954 0.411044 C\n0.957351 0.437713 0.690738 C\n0.562287 0.042649 0.309262 C\n0.512582 0.330971 0.873790 C\n0.669029 0.487418 0.126210 C\n0.845512 0.184407 0.859866 C\n0.815593 0.154488 0.140134 C\n0.654753 0.085425 0.971089 C\n0.914575 0.345247 0.028911 C\n0.405276 0.784640 0.862362 C\n0.215360 0.594724 0.137638 C\n0.530240 0.774054 0.971634 C\n0.225946 0.469760 0.028366 C\n0.294669 0.054914 0.922193 C\n0.945086 0.705331 0.077807 C\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9219947723711913,
"density_atomic": 0.08428873914946067,
"volume": 2040.6047324424899,
"volume_molar": 7.144656357145822,
"formula_full": "Si20 H114 C38",
"formula_reduced": "Si10(H3C)19",
"formula_anonymous": "A10B19C57",
"energy": -877.19521923,
"energy_per_atom": -5.099972204825582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -877.19521923,
"band_gap": 3.2821,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.362000Z",
"spacegroup": 5
}
]
}