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{
"id": "mp-1205154",
"created_at": "2022-09-04T14:39:58.471034Z",
"structure_string": "Ga2 Si6 P2 H60 C20 N4 Cl8\n1.0\n8.960557 0.000000 0.000000\n0.000000 13.348609 0.000000\n-1.932681 0.000000 11.381371\nGa Si P H C N Cl\n2 6 2 60 20 4 8\ndirect\n0.076066 0.002138 0.862006 Ga\n0.923934 0.502138 0.137994 Ga\n0.420471 0.912388 0.142156 Si\n0.579529 0.412388 0.857844 Si\n0.358872 0.162936 0.300968 Si\n0.641128 0.662936 0.699032 Si\n0.219443 0.974070 0.411734 Si\n0.780557 0.474070 0.588266 Si\n0.099893 0.997295 0.080147 P\n0.900107 0.497295 0.919853 P\n0.293571 0.746456 0.148819 H\n0.706429 0.246456 0.851181 H\n0.446630 0.743188 0.069016 H\n0.553370 0.243188 0.930984 H\n0.269526 0.792451 0.001375 H\n0.730474 0.292451 0.998625 H\n0.972963 0.096299 0.210879 H\n0.027037 0.596299 0.789121 H\n0.874824 0.091691 0.061576 H\n0.125176 0.591691 0.938424 H\n0.035994 0.171479 0.099089 H\n0.964006 0.671479 0.900911 H\n0.480129 0.966742 0.529658 H\n0.519871 0.466742 0.470342 H\n0.336567 0.953048 0.618369 H\n0.663433 0.453048 0.381631 H\n0.381589 0.073265 0.571154 H\n0.618411 0.573265 0.428846 H\n0.028983 0.100925 0.456284 H\n0.971017 0.600925 0.543716 H\n0.016014 0.986077 0.531061 H\n0.983986 0.486077 0.468939 H\n0.937560 0.995187 0.380128 H\n0.062440 0.495187 0.619872 H\n0.146334 0.253556 0.369953 H\n0.853666 0.753556 0.630047 H\n0.321926 0.315544 0.410415 H\n0.678074 0.815544 0.589585 H\n0.278732 0.210448 0.492990 H\n0.721268 0.710448 0.507010 H\n0.598220 0.118278 0.439845 H\n0.401780 0.618278 0.560155 H\n0.608971 0.237058 0.371973 H\n0.391029 0.737058 0.628027 H\n0.631071 0.126853 0.291903 H\n0.368929 0.626853 0.708097 H\n0.349745 0.179274 0.082679 H\n0.650255 0.679274 0.917321 H\n0.421877 0.287428 0.162362 H\n0.578123 0.787428 0.837638 H\n0.224728 0.266632 0.134583 H\n0.775272 0.766632 0.865417 H\n0.604305 0.964184 0.319602 H\n0.395695 0.464184 0.680398 H\n0.655802 0.850914 0.255045 H\n0.344198 0.350914 0.744955 H\n0.512896 0.849416 0.344072 H\n0.487104 0.349416 0.655928 H\n0.111252 0.818097 0.309138 H\n0.888748 0.318097 0.690862 H\n0.168510 0.801134 0.462131 H\n0.831490 0.301134 0.537869 H\n0.305925 0.800658 0.368696 H\n0.694075 0.300658 0.631304 H\n0.436553 0.987066 0.945985 H\n0.563447 0.487066 0.054015 H\n0.611784 0.936167 0.015310 H\n0.388216 0.436167 0.984690 H\n0.551017 0.054454 0.060796 H\n0.448983 0.554454 0.939204 H\n0.348144 0.787415 0.085006 C\n0.651856 0.287415 0.914994 C\n0.985601 0.100074 0.117879 C\n0.014399 0.600074 0.882121 C\n0.369553 0.994588 0.544074 C\n0.630447 0.494588 0.455926 C\n0.033129 0.019317 0.446802 C\n0.966871 0.519317 0.553198 C\n0.266778 0.241502 0.403903 C\n0.733222 0.741502 0.596097 C\n0.568607 0.159451 0.356863 C\n0.431393 0.659451 0.643137 C\n0.334453 0.228773 0.155639 C\n0.665547 0.728773 0.844361 C\n0.560313 0.893630 0.279195 C\n0.439687 0.393630 0.720805 C\n0.200567 0.836063 0.383284 C\n0.799433 0.336063 0.616716 C\n0.512310 0.979403 0.030640 C\n0.487690 0.479403 0.969360 C\n0.262603 0.990466 0.175047 N\n0.737397 0.490466 0.824953 N\n0.273002 0.040400 0.288376 N\n0.726998 0.540400 0.711624 N\n0.146432 0.862648 0.786193 Cl\n0.853568 0.362648 0.213807 Cl\n0.205988 0.130909 0.816541 Cl\n0.794012 0.630909 0.183459 Cl\n0.832743 0.024329 0.804304 Cl\n0.167257 0.524329 0.195696 Cl\n0.957780 0.877280 0.101221 Cl\n0.042220 0.377280 0.898779 Cl\n",
"nsites": 102,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.2322856152015151,
"density_atomic": 0.07492634927735689,
"volume": 1361.3368458994826,
"volume_molar": 8.037413831157954,
"formula_full": "Ga2 Si6 P2 H60 C20 N4 Cl8",
"formula_reduced": "GaSi3PH30C10(NCl2)2",
"formula_anonymous": "ABC2D3E4F10G30",
"energy": -522.86133344,
"energy_per_atom": -5.126091504313725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.50533344,
"band_gap": 3.1254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0832909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.839000Z",
"spacegroup": 4
},
{
"id": "mp-581488",
"created_at": "2022-09-04T14:46:21.500027Z",
"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.051537 0.000000 0.000000\n0.409690 10.281752 0.000000\n2.266870 0.087860 18.960315\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.091731 0.111085 0.801333 Te\n0.908269 0.888915 0.198667 Te\n0.543294 0.323761 0.833294 Te\n0.814070 0.335496 0.028722 Te\n0.708702 0.306996 0.550015 Te\n0.205601 0.205886 0.517439 Te\n0.456706 0.676239 0.166706 Te\n0.024452 0.600976 0.680267 Te\n0.653854 0.785493 0.920286 Te\n0.346146 0.214507 0.079714 Te\n0.975548 0.399024 0.319733 Te\n0.291298 0.693004 0.449985 Te\n0.185930 0.664504 0.971278 Te\n0.794399 0.794114 0.482561 Te\n0.499049 0.116983 0.297917 S\n0.500951 0.883017 0.702083 S\n0.176910 0.971228 0.288769 Xe\n0.823090 0.028772 0.711231 Xe\n0.542770 0.299938 0.307648 Cl\n0.457230 0.700062 0.692352 Cl\n0.624349 0.648084 0.986082 O\n0.932762 0.666435 0.458764 O\n0.944623 0.563911 0.598094 O\n0.635721 0.403729 0.050556 O\n0.364279 0.596271 0.949444 O\n0.416171 0.569457 0.093552 O\n0.375651 0.351916 0.013918 O\n0.443344 0.938112 0.766796 O\n0.816061 0.431264 0.499683 O\n0.556656 0.061888 0.233204 O\n0.028608 0.846756 0.271225 O\n0.356178 0.108903 0.322302 O\n0.183939 0.568736 0.500317 O\n0.971392 0.153244 0.728775 O\n0.583829 0.430543 0.906448 O\n0.067238 0.333565 0.541236 O\n0.643822 0.891097 0.677698 O\n0.055377 0.436089 0.401906 O\n0.946764 0.458173 0.727971 F\n0.183617 0.501896 0.655114 F\n0.577522 0.705776 0.846897 F\n0.578089 0.457336 0.766652 F\n0.421911 0.542664 0.233348 F\n0.264370 0.122158 0.013966 F\n0.694083 0.691734 0.549748 F\n0.725333 0.269139 0.817136 F\n0.788498 0.320150 0.633925 F\n0.225000 0.185167 0.738617 F\n0.578365 0.434233 0.582824 F\n0.422478 0.294224 0.153103 F\n0.092906 0.644798 0.763444 F\n0.171050 0.832791 0.477745 F\n0.305917 0.308266 0.450252 F\n0.661550 0.926480 0.501706 F\n0.598513 0.182604 0.597277 F\n0.696260 0.736741 0.412286 F\n0.507492 0.177890 0.890827 F\n0.870501 0.704618 0.711021 F\n0.053236 0.541827 0.272029 F\n0.421635 0.565767 0.417176 F\n0.105753 0.749613 0.639223 F\n0.881568 0.864242 0.554813 F\n0.401487 0.817396 0.402723 F\n0.572229 0.055089 0.359227 F\n0.894247 0.250387 0.360777 F\n0.877391 0.458832 0.086724 F\n0.735630 0.877842 0.986034 F\n0.954459 0.036022 0.861264 F\n0.828950 0.167209 0.522255 F\n0.885120 0.907678 0.417669 F\n0.237186 0.794207 0.030008 F\n0.122609 0.541168 0.913276 F\n0.134756 0.947287 0.760202 F\n0.510604 0.127775 0.051162 F\n0.212390 0.077851 0.866156 F\n0.518931 0.217643 0.756198 F\n0.619716 0.283248 0.470609 F\n0.045541 0.963978 0.138736 F\n0.762814 0.205793 0.969992 F\n0.211502 0.679850 0.366075 F\n0.489396 0.872225 0.948838 F\n0.129499 0.295382 0.288979 F\n0.816383 0.498104 0.344886 F\n0.820948 0.712895 0.883070 F\n0.907094 0.355202 0.236556 F\n0.215408 0.776265 0.893312 F\n0.787610 0.922149 0.133844 F\n0.303740 0.263259 0.587714 F\n0.784592 0.223735 0.106688 F\n0.640297 0.630345 0.159296 F\n0.179052 0.287105 0.116930 F\n0.953119 0.725846 0.159215 F\n0.854298 0.443608 0.950163 F\n0.380284 0.716752 0.529391 F\n0.689786 0.924977 0.856645 F\n0.310214 0.075023 0.143355 F\n0.114880 0.092322 0.582331 F\n0.865244 0.052713 0.239798 F\n0.427771 0.944911 0.640773 F\n0.274667 0.730861 0.182864 F\n0.046881 0.274154 0.840785 F\n0.118432 0.135758 0.445187 F\n0.481069 0.782357 0.243802 F\n0.988731 0.262951 0.011922 F\n0.492508 0.822110 0.109173 F\n0.011269 0.737049 0.988078 F\n0.359703 0.369655 0.840704 F\n0.775000 0.814833 0.261383 F\n0.338450 0.073520 0.498294 F\n0.145702 0.556392 0.049837 F\n",
"nsites": 112,
"nelements": 7,
"elements": [
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"S",
"Xe",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-S-Sb-Te-Xe",
"density": 3.460410330678206,
"density_atomic": 0.057157453861435066,
"volume": 1959.4994604118986,
"volume_molar": 10.536054972986161,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
"formula_anonymous": "ABCDE7F9G36",
"energy": -524.2075819500001,
"energy_per_atom": -4.680424838839286,
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"energy_uncorrected": -478.57758195,
"band_gap": 1.4909,
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"updated_at": "2021-11-28T01:37:31.977000Z",
"spacegroup": 2
},
{
"id": "mp-738637",
"created_at": "2022-09-04T14:40:40.476020Z",
"structure_string": "Na6 Bi4 H84 C36 I18 N12 O18\n1.0\n12.959876 -0.018675 4.025540\n5.271074 11.722238 4.532514\n0.014917 -0.086818 19.054970\nNa Bi H C I N O\n6 4 84 36 18 12 18\ndirect\n0.000000 0.500000 0.500000 Na\n0.992530 0.316654 0.660593 Na\n0.007470 0.683346 0.339407 Na\n0.971923 0.178586 0.836113 Na\n0.028077 0.821414 0.163887 Na\n0.000000 0.000000 0.000000 Na\n0.531808 0.091656 0.728426 Bi\n0.468192 0.908344 0.271574 Bi\n0.352895 0.424791 0.771530 Bi\n0.647105 0.575209 0.228470 Bi\n0.052459 0.315259 0.906669 H\n0.947541 0.684741 0.093331 H\n0.020803 0.226019 0.139817 H\n0.979197 0.773981 0.860183 H\n0.914563 0.222732 0.104244 H\n0.085437 0.777268 0.895756 H\n0.054532 0.112568 0.096995 H\n0.945468 0.887432 0.903005 H\n0.093231 0.340735 0.077991 H\n0.906769 0.659265 0.922009 H\n0.182859 0.310338 0.991087 H\n0.817141 0.689662 0.008913 H\n0.050736 0.430849 0.991008 H\n0.949264 0.569151 0.008992 H\n0.752225 0.008974 0.931139 H\n0.247775 0.991026 0.068861 H\n0.592471 0.302951 0.011863 H\n0.407529 0.697049 0.988137 H\n0.740213 0.224801 0.017997 H\n0.259787 0.775199 0.982003 H\n0.696772 0.304716 0.928728 H\n0.303228 0.695284 0.071272 H\n0.498815 0.207190 0.019201 H\n0.501185 0.792810 0.980799 H\n0.538350 0.144555 0.941529 H\n0.461651 0.855445 0.058471 H\n0.573799 0.057048 0.032310 H\n0.426201 0.942952 0.967690 H\n0.889397 0.044157 0.750867 H\n0.110603 0.955843 0.249133 H\n0.175759 0.926439 0.591937 H\n0.824241 0.073561 0.408063 H\n0.113214 0.077024 0.584205 H\n0.886786 0.922976 0.415795 H\n0.191750 0.982522 0.658435 H\n0.808250 0.017478 0.341565 H\n0.069018 0.844302 0.630595 H\n0.930982 0.155698 0.369405 H\n0.003001 0.832085 0.725979 H\n0.996999 0.167915 0.274021 H\n0.920906 0.926233 0.652829 H\n0.079094 0.073767 0.347171 H\n0.702540 0.445663 0.751357 H\n0.297460 0.554337 0.248643 H\n0.738117 0.602290 0.888900 H\n0.261883 0.397710 0.111100 H\n0.823859 0.452637 0.902704 H\n0.176141 0.547363 0.097296 H\n0.861391 0.549193 0.820833 H\n0.138609 0.450807 0.179167 H\n0.586071 0.659727 0.861220 H\n0.413929 0.340273 0.138780 H\n0.576848 0.657693 0.771300 H\n0.423152 0.342307 0.228700 H\n0.543159 0.559079 0.853509 H\n0.456841 0.440921 0.146491 H\n0.259854 0.189814 0.583423 H\n0.740146 0.810186 0.416577 H\n0.331733 0.270048 0.350121 H\n0.668267 0.729952 0.649879 H\n0.201695 0.254515 0.388285 H\n0.798305 0.745485 0.611715 H\n0.211579 0.381347 0.388954 H\n0.788421 0.618653 0.611046 H\n0.461296 0.169471 0.409296 H\n0.538704 0.830529 0.590704 H\n0.451321 0.196111 0.496967 H\n0.548679 0.803889 0.503033 H\n0.434996 0.074265 0.494022 H\n0.565004 0.925735 0.505978 H\n0.683943 0.505553 0.589507 H\n0.316057 0.494447 0.410493 H\n0.834670 0.241838 0.479958 H\n0.165330 0.758162 0.520042 H\n0.914034 0.325804 0.460707 H\n0.085966 0.674196 0.539293 H\n0.908957 0.225143 0.549215 H\n0.091043 0.774857 0.450785 H\n0.657278 0.326484 0.501253 H\n0.342722 0.673516 0.498747 H\n0.596824 0.373211 0.586961 H\n0.403176 0.626789 0.413039 H\n0.600516 0.474278 0.497936 H\n0.399484 0.525722 0.502064 H\n0.024683 0.261265 0.959091 C\n0.975317 0.738735 0.040909 C\n0.004916 0.204039 0.095129 C\n0.995084 0.795961 0.904871 C\n0.094529 0.342360 0.019992 C\n0.905471 0.657640 0.980008 C\n0.764685 0.078373 0.940184 C\n0.235315 0.921627 0.059816 C\n0.675714 0.252198 0.983708 C\n0.324286 0.747802 0.016292 C\n0.565033 0.138865 0.992358 C\n0.434968 0.861135 0.007642 C\n0.965620 0.057048 0.715701 C\n0.034380 0.942952 0.284299 C\n0.133908 0.993314 0.623797 C\n0.866092 0.006686 0.376203 C\n0.002766 0.892061 0.670896 C\n0.997234 0.107939 0.329104 C\n0.763054 0.444305 0.780340 C\n0.236946 0.555695 0.219660 C\n0.790651 0.531922 0.860427 C\n0.209349 0.468077 0.139573 C\n0.599272 0.603695 0.826291 C\n0.400728 0.396305 0.173709 C\n0.222180 0.240456 0.531770 C\n0.777820 0.759544 0.468230 C\n0.257008 0.288623 0.394530 C\n0.742992 0.711377 0.605470 C\n0.417475 0.164141 0.467814 C\n0.582525 0.835859 0.532186 C\n0.766703 0.441104 0.568815 C\n0.233297 0.558896 0.431185 C\n0.860740 0.286561 0.504334 C\n0.139260 0.713439 0.495666 C\n0.646212 0.388725 0.530443 C\n0.353788 0.611275 0.469557 C\n0.697660 0.041723 0.586607 I\n0.302340 0.958277 0.413393 I\n0.687027 0.892136 0.826598 I\n0.312973 0.107864 0.173402 I\n0.400737 0.968509 0.721248 I\n0.599263 0.031491 0.278752 I\n0.620121 0.259798 0.754870 I\n0.379879 0.740202 0.245130 I\n0.363901 0.333552 0.632318 I\n0.636099 0.666448 0.367682 I\n0.335899 0.180553 0.867140 I\n0.664101 0.819447 0.132860 I\n0.400181 0.625787 0.674502 I\n0.599819 0.374213 0.325498 I\n0.334848 0.485775 0.913891 I\n0.665152 0.514225 0.086109 I\n0.098406 0.542843 0.774506 I\n0.901594 0.457157 0.225494 I\n0.671092 0.153459 0.972637 N\n0.328908 0.846541 0.027363 N\n0.038099 0.271991 0.022780 N\n0.961901 0.728009 0.977220 N\n0.030956 0.983166 0.671512 N\n0.969044 0.016834 0.328488 N\n0.718851 0.524486 0.820204 N\n0.281149 0.475514 0.179796 N\n0.296390 0.232121 0.467075 N\n0.703610 0.767879 0.532925 N\n0.758079 0.374269 0.535310 N\n0.241921 0.625731 0.464690 N\n0.859102 0.083816 0.920370 O\n0.140898 0.916184 0.079630 O\n0.984049 0.196556 0.957605 O\n0.015951 0.803444 0.042395 O\n0.987227 0.135715 0.717959 O\n0.012774 0.864285 0.282041 O\n0.863622 0.372634 0.775860 O\n0.136378 0.627366 0.224140 O\n0.117663 0.299376 0.535421 O\n0.882337 0.700624 0.464579 O\n0.858459 0.433469 0.577180 O\n0.141541 0.566531 0.422820 O\n0.137695 0.998910 0.878999 O\n0.862305 0.001090 0.121001 O\n0.128730 0.234051 0.750168 O\n0.871270 0.765949 0.249832 O\n0.046284 0.483548 0.622013 O\n0.953716 0.516452 0.377987 O\n",
"nsites": 178,
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"elements": [
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"Bi",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Bi-C-H-I-N-Na-O",
"density": 2.4234584941968063,
"density_atomic": 0.061395498295932584,
"volume": 2899.235366443673,
"volume_molar": 9.808765996120211,
"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
"formula_reduced": "Na3Bi2H42C18I9(N2O3)3",
"formula_anonymous": "A2B3C6D9E9F18G42",
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{
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H\n0.978469 0.424738 0.106698 H\n0.478469 0.575262 0.393302 H\n0.021531 0.924738 0.393302 H\n0.335116 0.905906 0.900059 H\n0.164884 0.594094 0.900059 H\n0.664884 0.405906 0.599941 H\n0.835116 0.094094 0.599941 H\n0.664884 0.094094 0.099941 H\n0.835116 0.405906 0.099941 H\n0.335116 0.594094 0.400059 H\n0.164884 0.905906 0.400059 H\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.558041 0.166746 0.506759 C\n0.941959 0.333254 0.506759 C\n0.441959 0.666746 0.993241 C\n0.058041 0.833254 0.993241 C\n0.441959 0.833254 0.493241 C\n0.058041 0.666746 0.493241 C\n0.558041 0.333254 0.006759 C\n0.941959 0.166746 0.006759 C\n0.713681 0.895514 0.399166 C\n0.786319 0.604486 0.399166 C\n0.286319 0.395514 0.100834 C\n0.213681 0.104486 0.100834 C\n0.286319 0.104486 0.600834 C\n0.213681 0.395514 0.600834 C\n0.713681 0.604486 0.899166 C\n0.786319 0.895514 0.899166 C\n0.390575 0.942637 0.751995 C\n0.109425 0.557363 0.751995 C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 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{
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{
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"elements": [
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"formula_full": "Al2 Zn2 B10 H42 C12 N10 O20",
"formula_reduced": "AlZnB5H21C6(NO2)5",
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"energy": -626.14312936,
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{
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"energy_uncorrected": -335.04084253,
"band_gap": 1.5465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.321000Z",
"spacegroup": 14
},
{
"id": "mp-1225303",
"created_at": "2022-09-04T14:42:13.235582Z",
"structure_string": "K1 Fe8 P8 H16 N7 O32 F8\n1.0\n-0.043291 6.364449 0.007588\n-0.072242 0.013519 10.941484\n13.202947 -0.082035 -0.091547\nK Fe P H N O F\n1 8 8 16 7 32 8\ndirect\n0.738754 0.118944 0.615950 K\n0.028469 0.407986 0.620164 Fe\n0.983740 0.923630 0.381032 Fe\n0.527257 0.909768 0.874262 Fe\n0.474171 0.412764 0.126973 Fe\n0.270895 0.161920 0.744284 Fe\n0.732139 0.667694 0.254105 Fe\n0.777885 0.658992 0.752350 Fe\n0.229841 0.164061 0.249310 Fe\n0.524725 0.412131 0.688665 P\n0.484001 0.917405 0.311756 P\n0.022690 0.914073 0.808968 P\n0.978653 0.416971 0.189620 P\n0.323692 0.181938 0.999577 P\n0.679340 0.681139 0.998663 P\n0.822712 0.681713 0.498877 P\n0.176247 0.168255 0.495495 P\n0.892359 0.436632 0.878241 H\n0.109405 0.936836 0.125560 H\n0.353027 0.926629 0.626985 H\n0.608239 0.443541 0.369069 H\n0.965441 0.290667 0.897610 H\n0.036975 0.790367 0.106683 H\n0.457043 0.785583 0.608430 H\n0.530402 0.298629 0.391583 H\n0.708763 0.327984 0.883193 H\n0.293409 0.827564 0.122306 H\n0.194135 0.809307 0.607365 H\n0.789115 0.332207 0.375017 H\n0.838557 0.370798 0.991426 H\n0.164294 0.866485 0.013594 H\n0.336674 0.860659 0.509038 H\n0.664549 0.379187 0.482095 H\n0.852313 0.356223 0.912389 N\n0.150400 0.855006 0.091698 N\n0.338038 0.845053 0.588035 N\n0.648186 0.363262 0.404238 N\n0.177268 0.569293 0.446295 N\n0.321906 0.571911 0.947122 N\n0.677759 0.070981 0.053373 N\n0.327898 0.437524 0.622655 O\n0.677145 0.946007 0.380497 O\n0.828416 0.941759 0.874879 O\n0.172433 0.441788 0.122915 O\n0.210529 0.171793 0.897644 O\n0.795788 0.674043 0.098995 O\n0.710918 0.669630 0.599241 O\n0.309623 0.187007 0.400351 O\n0.067422 0.021135 0.735799 O\n0.926733 0.525420 0.260991 O\n0.579696 0.519742 0.760376 O\n0.426696 0.024656 0.241329 O\n0.456218 0.296993 0.010084 O\n0.545459 0.795996 0.987098 O\n0.956445 0.795765 0.491186 O\n0.035127 0.283124 0.514710 O\n0.488562 0.294735 0.752625 O\n0.526506 0.802888 0.243236 O\n0.983267 0.796195 0.744938 O\n0.018577 0.300860 0.253536 O\n0.317761 0.147562 0.591469 O\n0.688501 0.648808 0.407207 O\n0.808554 0.646674 0.906807 O\n0.194961 0.148265 0.090356 O\n0.512390 0.066512 0.987967 O\n0.492083 0.567067 0.009342 O\n0.008519 0.563332 0.507681 O\n0.025810 0.058115 0.481514 O\n0.713347 0.388106 0.615297 O\n0.295752 0.892071 0.383456 O\n0.217027 0.898001 0.881301 O\n0.785433 0.397454 0.115445 O\n0.497947 0.037508 0.765632 F\n0.504369 0.544350 0.229520 F\n0.000676 0.536844 0.727828 F\n0.007670 0.040969 0.265938 F\n0.036282 0.279303 0.726446 F\n0.959561 0.787197 0.276115 F\n0.545137 0.781876 0.769712 F\n0.461296 0.284295 0.226487 F\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Fe",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-N-O-P",
"density": 2.7306848549805425,
"density_atomic": 0.0870203646816313,
"volume": 919.325037221854,
"volume_molar": 6.920380972927806,
"formula_full": "K1 Fe8 P8 H16 N7 O32 F8",
"formula_reduced": "KFe8P8H16N7(O4F)8",
"formula_anonymous": "AB7C8D8E8F16G32",
"energy": -537.84826975,
"energy_per_atom": -6.723103371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.12026975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0002267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.559000Z",
"spacegroup": 1
}
]
}