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=-energy_uncorrected&page=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12179",
"results": [
{
"id": "mp-1203984",
"created_at": "2022-09-04T14:47:56.080981Z",
"structure_string": "Sm12 B52 O116\n1.0\n0.000000 -6.452869 0.000000\n-10.573528 0.000000 1.728551\n0.449098 0.000000 -30.891674\nSm B O\n12 52 116\ndirect\n0.729132 0.444092 0.320374 Sm\n0.729132 0.555908 0.179626 Sm\n0.270868 0.555908 0.679626 Sm\n0.270868 0.444092 0.820374 Sm\n0.206555 0.936269 0.327103 Sm\n0.206555 0.063731 0.172897 Sm\n0.793445 0.063731 0.672897 Sm\n0.793445 0.936269 0.827103 Sm\n0.595092 0.594913 0.452689 Sm\n0.595092 0.405087 0.047311 Sm\n0.404908 0.405087 0.547311 Sm\n0.404908 0.594913 0.952689 Sm\n0.209132 0.867964 0.571841 B\n0.209132 0.132036 0.928159 B\n0.790868 0.132036 0.428159 B\n0.790868 0.867964 0.071841 B\n0.228412 0.609104 0.350129 B\n0.228412 0.390896 0.149871 B\n0.771588 0.390896 0.649871 B\n0.771588 0.609104 0.850129 B\n0.126908 0.649734 0.429016 B\n0.126908 0.350266 0.070984 B\n0.873092 0.350266 0.570984 B\n0.873092 0.649734 0.929016 B\n0.379796 0.839633 0.209917 B\n0.379796 0.160367 0.290083 B\n0.620204 0.160367 0.790083 B\n0.620204 0.839633 0.709917 B\n0.274304 0.902493 0.683478 B\n0.274304 0.097507 0.816522 B\n0.725696 0.097507 0.316522 B\n0.725696 0.902493 0.183478 B\n0.256660 0.671675 0.043864 B\n0.256660 0.328325 0.456136 B\n0.743340 0.328325 0.956136 B\n0.743340 0.671675 0.543864 B\n0.104241 0.692121 0.512978 B\n0.104241 0.307879 0.987022 B\n0.895759 0.307879 0.487022 B\n0.895759 0.692121 0.012978 B\n0.268537 0.615360 0.192284 B\n0.268537 0.384640 0.307716 B\n0.731463 0.384640 0.807716 B\n0.731463 0.615360 0.692284 B\n0.110215 0.705381 0.871900 B\n0.110215 0.294619 0.628100 B\n0.889785 0.294619 0.128100 B\n0.889785 0.705381 0.371900 B\n0.246522 0.654319 0.584391 B\n0.246522 0.345681 0.915609 B\n0.753478 0.345681 0.415609 B\n0.753478 0.654319 0.084391 B\n0.477027 0.759581 0.854681 B\n0.477027 0.240419 0.645319 B\n0.522973 0.240419 0.145319 B\n0.522973 0.759581 0.354681 B\n0.024257 0.793151 0.215574 B\n0.024257 0.206849 0.284426 B\n0.975743 0.206849 0.784426 B\n0.975743 0.793151 0.715574 B\n0.222855 0.935438 0.868398 B\n0.222855 0.064562 0.631602 B\n0.777145 0.064562 0.131602 B\n0.777145 0.935438 0.368398 B\n0.428734 0.701578 0.199329 O\n0.428734 0.298422 0.300671 O\n0.571266 0.298422 0.800671 O\n0.571266 0.701578 0.699329 O\n0.067751 0.832243 0.863595 O\n0.067751 0.167757 0.636405 O\n0.932249 0.167757 0.136405 O\n0.932249 0.832243 0.363595 O\n0.156261 0.986469 0.664980 O\n0.156261 0.013531 0.835020 O\n0.843739 0.013531 0.335020 O\n0.843739 0.986469 0.164980 O\n0.069620 0.687663 0.918877 O\n0.069620 0.312337 0.581123 O\n0.930380 0.312337 0.081123 O\n0.930380 0.687663 0.418877 O\n0.334665 0.670841 0.863593 O\n0.334665 0.329159 0.636407 O\n0.665335 0.329159 0.136407 O\n0.665335 0.670841 0.363593 O\n0.381867 0.874784 0.258280 O\n0.381867 0.125216 0.241720 O\n0.618133 0.125216 0.741720 O\n0.618133 0.874784 0.758280 O\n0.299441 0.561937 0.759941 O\n0.299441 0.438063 0.740059 O\n0.700559 0.438063 0.240059 O\n0.700559 0.561937 0.259941 O\n0.324023 0.728205 0.341147 O\n0.324023 0.271795 0.158853 O\n0.675977 0.271795 0.658853 O\n0.675977 0.728205 0.841147 O\n0.310059 0.566197 0.608499 O\n0.310059 0.433803 0.891501 O\n0.689941 0.433803 0.391501 O\n0.689941 0.566197 0.108499 O\n0.485753 0.915070 0.686741 O\n0.485753 0.084930 0.813259 O\n0.514247 0.084930 0.313259 O\n0.514247 0.915070 0.186741 O\n0.168920 0.604806 0.543130 O\n0.168920 0.395194 0.956870 O\n0.831080 0.395194 0.456870 O\n0.831080 0.604806 0.043130 O\n0.338775 0.495638 0.177078 O\n0.338775 0.504362 0.322922 O\n0.661225 0.504362 0.822922 O\n0.661225 0.495638 0.677078 O\n0.212950 0.994360 0.587141 O\n0.212950 0.005640 0.912859 O\n0.787050 0.005640 0.412859 O\n0.787050 0.994360 0.087141 O\n0.435135 0.885625 0.858435 O\n0.435135 0.114376 0.641565 O\n0.564865 0.114376 0.141565 O\n0.564865 0.885625 0.358435 O\n0.065436 0.649712 0.200749 O\n0.065436 0.350288 0.299251 O\n0.934564 0.350288 0.799251 O\n0.934564 0.649712 0.700749 O\n0.259908 0.782414 0.599852 O\n0.259908 0.217586 0.900148 O\n0.740092 0.217586 0.400148 O\n0.740092 0.782414 0.099852 O\n0.226541 0.930630 0.087071 O\n0.226541 0.069370 0.412929 O\n0.773459 0.069370 0.912929 O\n0.773459 0.930630 0.587071 O\n0.187995 0.805075 0.701859 O\n0.187995 0.194925 0.798141 O\n0.812005 0.194925 0.298141 O\n0.812005 0.805075 0.201859 O\n0.005834 0.606952 0.342346 O\n0.005834 0.393048 0.157654 O\n0.994166 0.393048 0.657654 O\n0.994166 0.606952 0.842346 O\n0.125414 0.678443 0.008226 O\n0.125414 0.321557 0.491774 O\n0.874586 0.321557 0.991774 O\n0.874586 0.678443 0.508226 O\n0.203124 0.648884 0.470389 O\n0.203124 0.351116 0.029611 O\n0.796876 0.351116 0.529611 O\n0.796876 0.648884 0.970389 O\n0.273502 0.605780 0.397479 O\n0.273502 0.394220 0.102521 O\n0.726498 0.394220 0.602521 O\n0.726498 0.605780 0.897479 O\n0.946307 0.827109 0.763143 O\n0.946307 0.172891 0.736857 O\n0.053693 0.172891 0.236857 O\n0.053693 0.827109 0.263143 O\n0.159492 0.822714 0.529003 O\n0.159492 0.177286 0.970997 O\n0.840508 0.177286 0.470997 O\n0.840508 0.822714 0.029003 O\n0.172294 0.863030 0.194030 O\n0.172294 0.136970 0.305970 O\n0.827706 0.136970 0.805970 O\n0.827706 0.863030 0.694030 O\n0.422108 0.593548 0.031931 O\n0.422108 0.406452 0.468069 O\n0.577892 0.406452 0.968069 O\n0.577892 0.593548 0.531931 O\n0.225899 0.734848 0.085929 O\n0.225899 0.265152 0.414071 O\n0.774101 0.265152 0.914071 O\n0.774101 0.734848 0.585929 O\n0.434936 0.829572 0.973607 O\n0.434936 0.170428 0.526393 O\n0.565064 0.170428 0.026393 O\n0.565064 0.829572 0.473607 O\n0.224510 0.935603 0.016487 O\n0.224510 0.064397 0.483513 O\n0.775490 0.064397 0.983513 O\n0.775490 0.935603 0.516487 O\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Sm",
"B",
"O"
],
"chemical_system": "B-O-Sm",
"density": 3.334494071646111,
"density_atomic": 0.0856035312942642,
"volume": 2102.7169940133153,
"volume_molar": 7.034920953551256,
"formula_full": "Sm12 B52 O116",
"formula_reduced": "Sm3B13O29",
"formula_anonymous": "A3B13C29",
"energy": -1383.38966163,
"energy_per_atom": -7.685498120166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1364.71366163,
"band_gap": 0.0204999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0001188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.846000Z",
"spacegroup": 13
},
{
"id": "mp-644802",
"created_at": "2022-09-04T14:39:59.915506Z",
"structure_string": "C136 F40\n1.0\n19.970943 0.000000 0.000000\n0.000000 9.951921 0.000000\n0.000000 3.415914 9.824505\nC F\n136 40\ndirect\n0.286971 0.570526 0.789924 C\n0.786326 0.257132 0.913738 C\n0.320133 0.323248 0.617538 C\n0.321487 0.989361 0.261231 C\n0.321515 0.849253 0.119071 C\n0.379094 0.412968 0.584913 C\n0.213932 0.289458 0.514430 C\n0.122908 0.756552 0.674560 C\n0.250000 0.505826 0.172228 C\n0.879871 0.100852 0.706098 C\n0.620906 0.587032 0.415087 C\n0.808748 0.403775 0.860516 C\n0.576503 0.304744 0.517069 C\n0.786448 0.983578 0.633342 C\n0.250000 0.920853 0.592144 C\n0.171942 0.444690 0.785026 C\n0.596197 0.363220 0.376608 C\n0.377092 0.756552 0.674560 C\n0.861122 0.643678 0.078860 C\n0.713674 0.257132 0.913738 C\n0.098303 0.466460 0.449815 C\n0.880257 0.187657 0.793811 C\n0.213552 0.016422 0.366658 C\n0.075654 0.611773 0.397499 C\n0.828058 0.555310 0.214974 C\n0.634451 0.439175 0.776734 C\n0.309627 0.958983 0.505306 C\n0.998718 0.774770 0.751500 C\n0.881681 0.502431 0.327092 C\n0.865310 0.565701 0.657301 C\n0.714909 0.040812 0.847171 C\n0.190373 0.958983 0.505306 C\n0.809100 0.290372 0.260226 C\n0.713029 0.429474 0.210076 C\n0.786971 0.429474 0.210076 C\n0.690900 0.290372 0.260226 C\n0.424346 0.611773 0.397499 C\n0.380257 0.812343 0.206189 C\n0.178513 0.989361 0.261231 C\n0.365310 0.434299 0.342699 C\n0.634690 0.565701 0.657301 C\n0.618319 0.502431 0.327092 C\n0.750000 0.079147 0.407856 C\n0.381681 0.497569 0.672908 C\n0.865549 0.439175 0.776734 C\n0.213674 0.742868 0.086262 C\n0.584945 0.045702 0.222584 C\n0.179867 0.323248 0.617538 C\n0.619743 0.187657 0.793811 C\n0.132556 0.876862 0.536196 C\n0.365549 0.560825 0.223266 C\n0.638878 0.643678 0.078860 C\n0.401697 0.466460 0.449815 C\n0.679867 0.676752 0.382462 C\n0.903803 0.363220 0.376608 C\n0.713552 0.983578 0.633342 C\n0.001282 0.225230 0.248500 C\n0.691252 0.403775 0.860516 C\n0.879094 0.587032 0.415087 C\n0.620129 0.100852 0.706098 C\n0.134690 0.434299 0.342699 C\n0.308748 0.596225 0.139484 C\n0.361122 0.356322 0.921140 C\n0.119743 0.812343 0.206189 C\n0.097921 0.670796 0.256962 C\n0.118319 0.497569 0.672908 C\n0.403803 0.636780 0.623392 C\n0.286326 0.742868 0.086262 C\n0.808726 0.653057 0.625687 C\n0.902079 0.329204 0.743038 C\n0.074006 0.799468 0.775414 C\n0.076503 0.695256 0.482931 C\n0.084945 0.954298 0.777416 C\n0.191274 0.346943 0.374313 C\n0.867444 0.123138 0.463804 C\n0.134451 0.560825 0.223266 C\n0.098774 0.842232 0.430093 C\n0.308726 0.346943 0.374313 C\n0.574006 0.200532 0.224586 C\n0.367444 0.876862 0.536196 C\n0.215355 0.350761 0.726315 C\n0.690373 0.041017 0.494694 C\n0.286068 0.289458 0.514430 C\n0.820133 0.676752 0.382462 C\n0.915055 0.045702 0.222584 C\n0.901697 0.533540 0.550185 C\n0.671942 0.555310 0.214974 C\n0.715355 0.649239 0.273685 C\n0.924346 0.388227 0.602501 C\n0.678485 0.150747 0.880929 C\n0.309100 0.709628 0.739774 C\n0.286448 0.016422 0.366658 C\n0.821487 0.010639 0.738769 C\n0.190900 0.709628 0.739774 C\n0.785091 0.040812 0.847171 C\n0.402079 0.670796 0.256962 C\n0.901226 0.157768 0.569907 C\n0.786068 0.710542 0.485570 C\n0.622908 0.243448 0.325440 C\n0.877092 0.243448 0.325440 C\n0.713932 0.710542 0.485570 C\n0.598774 0.157768 0.569907 C\n0.178485 0.849253 0.119071 C\n0.250000 0.799538 0.704900 C\n0.678513 0.010639 0.738769 C\n0.284645 0.350761 0.726315 C\n0.498718 0.225230 0.248500 C\n0.096197 0.636780 0.623392 C\n0.501282 0.774770 0.751500 C\n0.191252 0.596225 0.139484 C\n0.750000 0.494174 0.827772 C\n0.328058 0.444690 0.785026 C\n0.213029 0.570526 0.789924 C\n0.821515 0.150747 0.880929 C\n0.575654 0.388227 0.602501 C\n0.784645 0.649239 0.273685 C\n0.750000 0.200462 0.295100 C\n0.598303 0.533540 0.550185 C\n0.138878 0.356322 0.921140 C\n0.285091 0.959188 0.152829 C\n0.415055 0.954298 0.777416 C\n0.809627 0.041017 0.494694 C\n0.597921 0.329204 0.743038 C\n0.425994 0.799468 0.775414 C\n0.120906 0.412968 0.584913 C\n0.925994 0.200532 0.224586 C\n0.750000 0.616850 0.712302 C\n0.214909 0.959188 0.152829 C\n0.632556 0.123138 0.463804 C\n0.423497 0.695256 0.482931 C\n0.379871 0.899148 0.293902 C\n0.923497 0.304744 0.517069 C\n0.691274 0.653057 0.625687 C\n0.120129 0.899148 0.293902 C\n0.250000 0.383150 0.287698 C\n0.401226 0.842232 0.430093 C\n0.481114 0.160650 0.380530 F\n0.586521 0.287710 0.092064 F\n0.055661 0.972745 0.887413 F\n0.981114 0.839350 0.619470 F\n0.513147 0.633728 0.785053 F\n0.315786 0.308329 0.023250 F\n0.392763 0.240037 0.907773 F\n0.059026 0.051878 0.664241 F\n0.413479 0.712290 0.907936 F\n0.086521 0.712290 0.907936 F\n0.986853 0.633728 0.785053 F\n0.444339 0.972745 0.887413 F\n0.518886 0.839350 0.619470 F\n0.184214 0.308329 0.023250 F\n0.151186 0.981637 0.783308 F\n0.013147 0.366272 0.214947 F\n0.848814 0.018363 0.216692 F\n0.486853 0.366272 0.214947 F\n0.913479 0.287710 0.092064 F\n0.348814 0.981637 0.783308 F\n0.018886 0.160650 0.380530 F\n0.958449 0.825439 0.829634 F\n0.684214 0.691671 0.976750 F\n0.944339 0.027255 0.112587 F\n0.559026 0.948122 0.335759 F\n0.607237 0.759963 0.092227 F\n0.458449 0.174561 0.170366 F\n0.407522 0.433189 0.961855 F\n0.041551 0.174561 0.170366 F\n0.592478 0.566811 0.038145 F\n0.907522 0.566811 0.038145 F\n0.107237 0.240037 0.907773 F\n0.892763 0.759963 0.092227 F\n0.440974 0.051878 0.664241 F\n0.940974 0.948122 0.335759 F\n0.555661 0.027255 0.112587 F\n0.815786 0.691671 0.976750 F\n0.541551 0.825439 0.829634 F\n0.092478 0.433189 0.961855 F\n0.651186 0.018363 0.216692 F\n",
"nsites": 176,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.0353853325825564,
"density_atomic": 0.09013562984331963,
"volume": 1952.6129712072363,
"volume_molar": 6.681198955915797,
"formula_full": "C136 F40",
"formula_reduced": "C17F5",
"formula_anonymous": "A5B17",
"energy": -1387.90325794,
"energy_per_atom": -7.885813965568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1369.42325794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0927543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.285000Z",
"spacegroup": 11
},
{
"id": "mp-648264",
"created_at": "2022-09-04T14:42:05.163417Z",
"structure_string": "Os24 C68 S8 O68\n1.0\n11.421261 0.000000 0.000000\n0.000000 14.796962 0.000000\n0.000000 0.000000 17.706865\nOs C S O\n24 68 8 68\ndirect\n0.037446 0.509644 0.925727 Os\n0.753146 0.090934 0.096606 Os\n0.626290 0.806614 0.105456 Os\n0.545250 0.933022 0.684448 Os\n0.275458 0.568329 0.802967 Os\n0.873710 0.193386 0.605456 Os\n0.976002 0.094207 0.731005 Os\n0.454750 0.433022 0.815552 Os\n0.962554 0.009644 0.574273 Os\n0.126290 0.693386 0.894544 Os\n0.775458 0.931671 0.197033 Os\n0.224542 0.431671 0.302967 Os\n0.246854 0.590934 0.403394 Os\n0.253146 0.409066 0.903394 Os\n0.724542 0.068329 0.697033 Os\n0.023998 0.594207 0.768995 Os\n0.537446 0.990356 0.074273 Os\n0.045250 0.566978 0.315552 Os\n0.373710 0.306614 0.394544 Os\n0.954750 0.066978 0.184448 Os\n0.523998 0.905793 0.231005 Os\n0.746854 0.909066 0.596606 Os\n0.462554 0.490356 0.425727 Os\n0.476002 0.405793 0.268995 Os\n0.128360 0.626604 0.232671 C\n0.437221 0.988280 0.752678 C\n0.345563 0.378738 0.987267 C\n0.631318 0.372337 0.291641 C\n0.895400 0.845633 0.189967 C\n0.117116 0.973192 0.596615 C\n0.382884 0.026808 0.096615 C\n0.066073 0.392800 0.976490 C\n0.654437 0.878738 0.512733 C\n0.031654 0.029115 0.817977 C\n0.447667 0.298979 0.213671 C\n0.947667 0.201021 0.786329 C\n0.986432 0.762141 0.892304 C\n0.552333 0.798979 0.286329 C\n0.513257 0.502506 0.901944 C\n0.566073 0.107200 0.023510 C\n0.518218 0.429144 0.512509 C\n0.131318 0.127663 0.708359 C\n0.741881 0.214305 0.120023 C\n0.986743 0.497494 0.401944 C\n0.055217 0.167984 0.163614 C\n0.206907 0.433721 0.197640 C\n0.882884 0.473192 0.903385 C\n0.173078 0.750924 0.987007 C\n0.826922 0.250924 0.512993 C\n0.018218 0.070856 0.487491 C\n0.968346 0.529115 0.682023 C\n0.062779 0.011720 0.252678 C\n0.481782 0.929144 0.987491 C\n0.617116 0.526808 0.403385 C\n0.433927 0.607200 0.476490 C\n0.937221 0.511720 0.247322 C\n0.013257 0.997494 0.098056 C\n0.444783 0.832016 0.663614 C\n0.371640 0.373396 0.732671 C\n0.468346 0.970885 0.317977 C\n0.701728 0.716617 0.162264 C\n0.241881 0.285695 0.879977 C\n0.944783 0.667984 0.336386 C\n0.258119 0.714305 0.379977 C\n0.486743 0.002506 0.598056 C\n0.298272 0.216617 0.337736 C\n0.871640 0.126604 0.267329 C\n0.013568 0.262141 0.607696 C\n0.154437 0.621262 0.487267 C\n0.793093 0.933721 0.302360 C\n0.673078 0.749076 0.012993 C\n0.604600 0.154367 0.689967 C\n0.486432 0.737859 0.107696 C\n0.052333 0.701021 0.713671 C\n0.326922 0.249076 0.487007 C\n0.628360 0.873396 0.767329 C\n0.513568 0.237859 0.392304 C\n0.868682 0.627663 0.791641 C\n0.798272 0.283383 0.662264 C\n0.293093 0.566279 0.697640 C\n0.933927 0.892800 0.523510 C\n0.395400 0.654367 0.810033 C\n0.845563 0.121262 0.012733 C\n0.981782 0.570856 0.012509 C\n0.368682 0.872337 0.208359 C\n0.706907 0.066279 0.802360 C\n0.201728 0.783383 0.837736 C\n0.562779 0.488280 0.747322 C\n0.758119 0.785695 0.620023 C\n0.104600 0.345633 0.310033 C\n0.555217 0.332016 0.836386 C\n0.531654 0.470885 0.182023 C\n0.243768 0.567640 0.943747 S\n0.117879 0.451206 0.800602 S\n0.256232 0.432360 0.443747 S\n0.882121 0.951206 0.699398 S\n0.743768 0.932360 0.056253 S\n0.382121 0.548794 0.300602 S\n0.756232 0.067640 0.556253 S\n0.617879 0.048794 0.199398 S\n0.125220 0.974924 0.293927 O\n0.066814 0.990322 0.870365 O\n0.625220 0.525076 0.706073 O\n0.594757 0.859270 0.461659 O\n0.773142 0.647674 0.806626 O\n0.204015 0.790501 0.039921 O\n0.882248 0.727958 0.348642 O\n0.795985 0.290501 0.460079 O\n0.943956 0.607618 0.065327 O\n0.550908 0.543511 0.951885 O\n0.433186 0.009678 0.370365 O\n0.733000 0.291489 0.133128 O\n0.273142 0.852326 0.193374 O\n0.027939 0.293477 0.314832 O\n0.069345 0.766282 0.678731 O\n0.726858 0.352326 0.306626 O\n0.675029 0.840173 0.817991 O\n0.449092 0.043511 0.548115 O\n0.961318 0.830855 0.486533 O\n0.972061 0.793477 0.185168 O\n0.430655 0.233718 0.178731 O\n0.094757 0.640730 0.538341 O\n0.905037 0.809485 0.892765 O\n0.594963 0.190515 0.392765 O\n0.556044 0.392382 0.565327 O\n0.288046 0.052041 0.108006 O\n0.472061 0.706523 0.814832 O\n0.461318 0.669145 0.513467 O\n0.905243 0.140730 0.961659 O\n0.566814 0.509678 0.129635 O\n0.711954 0.552041 0.391994 O\n0.324971 0.340173 0.682009 O\n0.056044 0.107618 0.434673 O\n0.211954 0.947959 0.608006 O\n0.788046 0.447959 0.891994 O\n0.692674 0.062412 0.867710 O\n0.807326 0.937588 0.367710 O\n0.233000 0.208511 0.866872 O\n0.192674 0.437588 0.132290 O\n0.094963 0.309485 0.607235 O\n0.038682 0.330855 0.013467 O\n0.538682 0.169145 0.986533 O\n0.307326 0.562412 0.632290 O\n0.617752 0.272042 0.848642 O\n0.374780 0.025076 0.793927 O\n0.527939 0.206523 0.685168 O\n0.295985 0.209499 0.539921 O\n0.405037 0.690515 0.107235 O\n0.569345 0.733718 0.321269 O\n0.117752 0.227958 0.151358 O\n0.226858 0.147674 0.693374 O\n0.824971 0.159827 0.317991 O\n0.443956 0.892382 0.934673 O\n0.267000 0.791489 0.366872 O\n0.243153 0.842011 0.803165 O\n0.933186 0.490322 0.629635 O\n0.050908 0.956489 0.048115 O\n0.382248 0.772042 0.651358 O\n0.949092 0.456489 0.451885 O\n0.743153 0.657989 0.196835 O\n0.767000 0.708511 0.633128 O\n0.175029 0.659827 0.182009 O\n0.405243 0.359270 0.038341 O\n0.874780 0.474924 0.206073 O\n0.256847 0.157989 0.303165 O\n0.704015 0.709499 0.960079 O\n0.930655 0.266282 0.821269 O\n0.756847 0.342011 0.696835 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-O-Os-S",
"density": 3.7327129732412785,
"density_atomic": 0.05614110945435297,
"volume": 2992.4595654205386,
"volume_molar": 10.726793286649354,
"formula_full": "Os24 C68 S8 O68",
"formula_reduced": "Os6C17S2O17",
"formula_anonymous": "A2B6C17D17",
"energy": -1422.3301649,
"energy_per_atom": -8.466250981547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1371.5901649,
"band_gap": 2.0941,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.021000Z",
"spacegroup": 19
},
{
"id": "mp-1198567",
"created_at": "2022-09-04T14:46:15.504823Z",
"structure_string": "Sr25 Ti39 O103\n1.0\n-5.640651 0.024784 0.000000\n0.000000 0.000000 -19.603594\n0.133172 -30.066019 0.000000\nSr Ti O\n25 39 103\ndirect\n0.505055 -0.000000 0.189972 Sr\n0.494945 -0.000000 0.810028 Sr\n0.509582 0.795364 0.188742 Sr\n0.509582 0.204636 0.188742 Sr\n0.490418 0.204636 0.811258 Sr\n0.490418 0.795364 0.811258 Sr\n0.493309 0.597380 0.194328 Sr\n0.493309 0.402620 0.194328 Sr\n0.506691 0.402620 0.805672 Sr\n0.506691 0.597380 0.805672 Sr\n0.000915 -0.000000 0.094460 Sr\n0.999085 -0.000000 0.905540 Sr\n0.002281 0.803389 0.091830 Sr\n0.002281 0.196611 0.091830 Sr\n0.997719 0.196611 0.908170 Sr\n0.997719 0.803389 0.908170 Sr\n-0.000137 0.600908 0.089223 Sr\n-0.000137 0.399092 0.089223 Sr\n0.000137 0.399092 0.910777 Sr\n0.000137 0.600908 0.910777 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.802603 -0.000000 Sr\n0.500000 0.197397 -0.000000 Sr\n0.500000 0.600698 -0.000000 Sr\n0.500000 0.399302 -0.000000 Sr\n0.345945 0.912406 0.288736 Ti\n0.345945 0.087594 0.288736 Ti\n0.654055 0.087594 0.711264 Ti\n0.654055 0.912406 0.711264 Ti\n0.846912 0.844201 0.295066 Ti\n0.846912 0.155799 0.295066 Ti\n0.153088 0.155799 0.704934 Ti\n0.153088 0.844201 0.704934 Ti\n0.976579 0.676816 0.272133 Ti\n0.976579 0.323184 0.272133 Ti\n0.023421 0.323184 0.727867 Ti\n0.023421 0.676816 0.727867 Ti\n0.983086 0.500000 0.271406 Ti\n0.016914 0.500000 0.728594 Ti\n0.004787 0.898121 0.187189 Ti\n0.004787 0.101879 0.187189 Ti\n0.995213 0.101879 0.812811 Ti\n0.995213 0.898121 0.812811 Ti\n0.015784 0.698621 0.178861 Ti\n0.015784 0.301379 0.178861 Ti\n0.984216 0.301379 0.821139 Ti\n0.984216 0.698621 0.821139 Ti\n0.011366 0.500000 0.177020 Ti\n0.988634 0.500000 0.822979 Ti\n0.499536 0.900399 0.094312 Ti\n0.499536 0.099601 0.094312 Ti\n0.500463 0.099601 0.905688 Ti\n0.500463 0.900399 0.905688 Ti\n0.503568 0.699008 0.092020 Ti\n0.503568 0.300992 0.092020 Ti\n0.496432 0.300992 0.907980 Ti\n0.496432 0.699008 0.907980 Ti\n0.504221 0.500000 0.091523 Ti\n0.495779 0.500000 0.908477 Ti\n-0.000000 0.900936 -0.000000 Ti\n-0.000000 0.099064 -0.000000 Ti\n-0.000000 0.702322 -0.000000 Ti\n-0.000000 0.297678 -0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.462086 -0.000000 0.282700 O\n0.537914 -0.000000 0.717300 O\n0.065913 0.904806 0.317417 O\n0.065913 0.095194 0.317417 O\n0.934087 0.095194 0.682583 O\n0.934087 0.904806 0.682583 O\n0.553109 0.855974 0.318280 O\n0.553109 0.144026 0.318280 O\n0.446891 0.144026 0.681720 O\n0.446891 0.855974 0.681720 O\n0.945983 0.756083 0.304728 O\n0.945983 0.243917 0.304728 O\n0.054017 0.243917 0.695272 O\n0.054017 0.756083 0.695272 O\n0.965089 0.588119 0.295713 O\n0.965089 0.411881 0.295713 O\n0.034911 0.411881 0.704287 O\n0.034911 0.588119 0.704287 O\n0.286096 0.889876 0.230781 O\n0.286096 0.110124 0.230781 O\n0.713904 0.110124 0.769219 O\n0.713904 0.889876 0.769219 O\n0.791895 0.872525 0.237374 O\n0.791895 0.127475 0.237374 O\n0.208105 0.127475 0.762626 O\n0.208105 0.872525 0.762626 O\n0.225349 0.687987 0.235194 O\n0.225349 0.312013 0.235194 O\n0.774651 0.312013 0.764806 O\n0.774651 0.687987 0.764806 O\n0.761217 0.690377 0.226516 O\n0.761217 0.309623 0.226516 O\n0.238783 0.309623 0.773484 O\n0.238783 0.690377 0.773484 O\n0.230718 0.500000 0.233708 O\n0.769282 0.500000 0.766292 O\n0.763831 0.500000 0.226027 O\n0.236169 0.500000 0.773973 O\n0.992291 -0.000000 0.192876 O\n0.007709 -0.000000 0.807124 O\n0.029499 0.796811 0.178154 O\n0.029499 0.203189 0.178154 O\n0.970501 0.203189 0.821846 O\n0.970501 0.796811 0.821846 O\n0.014707 0.597921 0.174825 O\n0.014707 0.402079 0.174825 O\n0.985293 0.402079 0.825175 O\n0.985293 0.597921 0.825175 O\n0.245513 0.906835 0.139775 O\n0.245513 0.093165 0.139775 O\n0.754487 0.093165 0.860225 O\n0.754487 0.906835 0.860225 O\n0.744500 0.901397 0.145099 O\n0.744500 0.098603 0.145099 O\n0.255500 0.098603 0.854901 O\n0.255500 0.901397 0.854901 O\n0.307379 0.695785 0.144631 O\n0.307379 0.304215 0.144631 O\n0.692621 0.304215 0.855369 O\n0.692621 0.695785 0.855369 O\n0.790470 0.701240 0.131375 O\n0.790470 0.298760 0.131375 O\n0.209530 0.298760 0.868625 O\n0.209530 0.701240 0.868625 O\n0.308896 0.500000 0.143404 O\n0.691104 0.500000 0.856596 O\n0.788836 0.500000 0.129554 O\n0.211164 0.500000 0.870446 O\n0.515291 -0.000000 0.092799 O\n0.484709 -0.000000 0.907201 O\n0.498650 0.802143 0.095270 O\n0.498650 0.197857 0.095270 O\n0.501350 0.197857 0.904730 O\n0.501350 0.802143 0.904730 O\n0.507874 0.600804 0.088343 O\n0.507874 0.399196 0.088343 O\n0.492126 0.399196 0.911657 O\n0.492126 0.600804 0.911657 O\n0.259574 0.901268 0.045755 O\n0.259574 0.098732 0.045755 O\n0.740426 0.098732 0.954245 O\n0.740426 0.901268 0.954245 O\n0.760769 0.899766 0.048800 O\n0.760769 0.100234 0.048800 O\n0.239231 0.100234 0.951200 O\n0.239231 0.899766 0.951200 O\n0.226491 0.703333 0.051418 O\n0.226491 0.296667 0.051418 O\n0.773509 0.296667 0.948582 O\n0.773509 0.703333 0.948582 O\n0.726541 0.703803 0.040878 O\n0.726541 0.296197 0.040878 O\n0.273459 0.296197 0.959122 O\n0.273459 0.703803 0.959122 O\n0.226906 0.500000 0.050645 O\n0.773094 0.500000 0.949355 O\n0.730037 0.500000 0.040233 O\n0.269963 0.500000 0.959767 O\n-0.000000 -0.000000 -0.000000 O\n-0.000000 0.802038 -0.000000 O\n-0.000000 0.197962 -0.000000 O\n-0.000000 0.601975 -0.000000 O\n-0.000000 0.398025 -0.000000 O\n",
"nsites": 167,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.849649615977124,
"density_atomic": 0.05023241597800492,
"volume": 3324.546445727867,
"volume_molar": 11.988554885826899,
"formula_full": "Sr25 Ti39 O103",
"formula_reduced": "Sr25Ti39O103",
"formula_anonymous": "A25B39C103",
"energy": -1443.98467756,
"energy_per_atom": -8.646614835688622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1373.22367756,
"band_gap": 1.9422,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.173000Z",
"spacegroup": 10
},
{
"id": "mp-1194812",
"created_at": "2022-09-04T14:41:11.870465Z",
"structure_string": "Fe12 H84 C48 N6 O72\n1.0\n-7.263509 -12.582674 0.000909\n7.265160 -12.583627 0.000000\n-0.000334 -8.389277 14.046597\nFe H C N O\n12 84 48 6 72\ndirect\n0.499994 0.500037 0.499942 Fe\n0.999994 0.000027 0.999942 Fe\n0.336059 0.336044 0.991824 Fe\n0.836059 0.836072 0.491824 Fe\n0.663923 0.663936 0.008206 Fe\n0.163923 0.163935 0.508206 Fe\n0.249982 0.923625 0.249970 Fe\n0.923525 0.576429 0.250044 Fe\n0.576460 0.249961 0.249951 Fe\n0.749982 0.076421 0.749970 Fe\n0.076460 0.423627 0.749951 Fe\n0.423525 0.750001 0.750044 Fe\n0.634803 0.875079 0.342668 H\n0.875078 0.147457 0.342673 H\n0.147448 0.634795 0.342676 H\n0.134803 0.647450 0.842668 H\n0.647448 0.375082 0.842676 H\n0.375078 0.134792 0.842673 H\n0.365195 0.124920 0.657337 H\n0.124921 0.852542 0.657332 H\n0.852553 0.365203 0.657329 H\n0.865195 0.352548 0.157337 H\n0.352553 0.624915 0.157329 H\n0.624921 0.865205 0.157332 H\n0.349626 0.096685 0.085696 H\n0.096682 0.467989 0.085689 H\n0.468006 0.349599 0.085708 H\n0.849626 0.967993 0.585696 H\n0.968006 0.596686 0.585708 H\n0.596682 0.849640 0.585689 H\n0.650345 0.903304 0.914327 H\n0.903314 0.532017 0.914323 H\n0.532001 0.650388 0.914300 H\n0.150345 0.032024 0.414327 H\n0.032001 0.403312 0.414300 H\n0.403314 0.150346 0.414323 H\n0.075054 0.818971 0.381429 H\n0.818951 0.724572 0.381443 H\n0.724546 0.075049 0.381425 H\n0.575054 0.224547 0.881429 H\n0.224546 0.318979 0.881425 H\n0.318951 0.575035 0.881443 H\n0.924973 0.181036 0.618558 H\n0.181055 0.275418 0.618552 H\n0.275446 0.924959 0.618572 H\n0.424973 0.775433 0.118558 H\n0.775446 0.681022 0.118572 H\n0.681055 0.424975 0.118552 H\n0.401336 0.743071 0.388765 H\n0.743101 0.466822 0.388748 H\n0.466825 0.401340 0.388764 H\n0.901336 0.966827 0.888765 H\n0.966825 0.243070 0.888764 H\n0.243101 0.901328 0.888748 H\n0.598672 0.256909 0.611248 H\n0.256890 0.533174 0.611258 H\n0.533180 0.598663 0.611239 H\n0.098672 0.033171 0.111248 H\n0.033180 0.756919 0.111239 H\n0.756890 0.098679 0.111258 H\n0.523831 0.044289 0.247239 H\n0.044297 0.184637 0.247239 H\n0.184628 0.523828 0.247263 H\n0.023831 0.684640 0.747239 H\n0.684628 0.544280 0.747263 H\n0.544297 0.023827 0.747239 H\n0.476168 0.955713 0.752759 H\n0.955714 0.815363 0.752749 H\n0.815372 0.476170 0.752735 H\n0.976168 0.315360 0.252759 H\n0.315372 0.455723 0.252735 H\n0.455714 0.976174 0.252749 H\n0.566847 0.801998 0.340460 H\n0.801978 0.290699 0.340468 H\n0.290705 0.566847 0.340459 H\n0.066847 0.790695 0.840460 H\n0.790705 0.301990 0.840459 H\n0.301978 0.066854 0.840468 H\n0.433155 0.197994 0.659546 H\n0.198015 0.709299 0.659538 H\n0.709296 0.433156 0.659548 H\n0.933155 0.209305 0.159546 H\n0.209296 0.698000 0.159548 H\n0.698015 0.933147 0.159538 H\n0.490274 0.906781 0.400854 H\n0.906782 0.202091 0.400847 H\n0.202084 0.490281 0.400851 H\n0.990274 0.702091 0.900854 H\n0.702084 0.406783 0.900851 H\n0.406782 0.990281 0.900847 H\n0.509729 0.093211 0.599156 H\n0.093212 0.797905 0.599163 H\n0.797912 0.509719 0.599158 H\n0.009729 0.297904 0.099156 H\n0.297912 0.593210 0.099158 H\n0.593212 0.009721 0.099163 H\n0.261054 0.147666 0.111335 C\n0.147623 0.479954 0.111340 C\n0.479938 0.261056 0.111321 C\n0.761054 0.979945 0.611335 C\n0.979938 0.647685 0.611321 C\n0.647623 0.761083 0.611340 C\n0.738906 0.852353 0.888677 C\n0.852386 0.520053 0.888663 C\n0.520057 0.738933 0.888675 C\n0.238906 0.020064 0.388677 C\n0.020057 0.352334 0.388675 C\n0.352386 0.238898 0.388663 C\n0.026363 0.908034 0.376472 C\n0.908021 0.689158 0.376473 C\n0.689123 0.026361 0.376472 C\n0.526363 0.189131 0.876472 C\n0.189123 0.408043 0.876472 C\n0.408021 0.526348 0.876473 C\n0.973655 0.091971 0.623536 C\n0.091987 0.310830 0.623529 C\n0.310866 0.973643 0.623534 C\n0.473655 0.810837 0.123536 C\n0.810866 0.591957 0.123534 C\n0.591987 0.473654 0.123529 C\n0.361584 0.700193 0.381449 C\n0.700248 0.556773 0.381425 C\n0.556775 0.361604 0.381459 C\n0.861584 0.056774 0.881449 C\n0.056775 0.200162 0.881459 C\n0.200248 0.861554 0.881425 C\n0.638436 0.299777 0.618555 C\n0.299736 0.443221 0.618586 C\n0.443228 0.638406 0.618550 C\n0.138436 0.943232 0.118555 C\n0.943228 0.799816 0.118550 C\n0.799736 0.138458 0.118586 C\n0.558144 0.881718 0.339473 C\n0.881707 0.220665 0.339478 C\n0.220669 0.558142 0.339475 C\n0.058144 0.720665 0.839473 C\n0.720669 0.381714 0.839475 C\n0.381707 0.058150 0.839478 C\n0.441854 0.118275 0.660535 C\n0.118289 0.779336 0.660528 C\n0.779333 0.441855 0.660533 C\n0.941854 0.279336 0.160535 C\n0.279333 0.618279 0.160533 C\n0.618289 0.941847 0.160528 C\n0.532395 0.967603 0.250006 N\n0.967602 0.250002 0.250003 N\n0.250000 0.532395 0.250004 N\n0.032395 0.749996 0.750006 N\n0.750000 0.467600 0.750004 N\n0.467602 0.032393 0.750003 N\n0.195638 0.098957 0.172035 O\n0.098804 0.533376 0.172064 O\n0.533364 0.195606 0.172032 O\n0.695638 0.033370 0.672035 O\n0.033364 0.598998 0.672032 O\n0.598804 0.695755 0.672064 O\n0.804226 0.901206 0.827945 O\n0.901258 0.466632 0.827928 O\n0.466624 0.804337 0.827971 O\n0.304226 0.966623 0.327945 O\n0.966624 0.401068 0.327971 O\n0.401257 0.304183 0.327928 O\n0.288960 0.756499 0.337475 O\n0.756591 0.617047 0.337443 O\n0.617098 0.288950 0.337489 O\n0.788960 0.117066 0.837475 O\n0.117098 0.256463 0.837489 O\n0.256591 0.788919 0.837443 O\n0.711097 0.243389 0.662563 O\n0.243363 0.382957 0.662579 O\n0.382922 0.711060 0.662528 O\n0.211097 0.882950 0.162563 O\n0.882922 0.743490 0.162528 O\n0.743363 0.211101 0.162579 O\n0.076627 0.973670 0.335606 O\n0.973633 0.614129 0.335597 O\n0.614087 0.076624 0.335604 O\n0.576627 0.114096 0.835606 O\n0.114087 0.473685 0.835604 O\n0.473633 0.576641 0.835597 O\n0.923349 0.026387 0.664407 O\n0.026393 0.385854 0.664410 O\n0.385889 0.923369 0.664406 O\n0.423349 0.885858 0.164407 O\n0.885889 0.526336 0.164406 O\n0.526393 0.423343 0.164410 O\n0.392559 0.594985 0.418468 O\n0.595047 0.594020 0.418432 O\n0.593979 0.392579 0.418478 O\n0.892559 0.093988 0.918468 O\n0.093979 0.094964 0.918478 O\n0.095047 0.892501 0.918432 O\n0.607493 0.404938 0.581581 O\n0.404927 0.405969 0.581597 O\n0.406012 0.607433 0.581549 O\n0.107493 0.905988 0.081581 O\n0.906012 0.905005 0.081549 O\n0.904927 0.107508 0.081597 O\n0.920780 0.938733 0.412908 O\n0.938727 0.727573 0.412917 O\n0.727565 0.920798 0.412909 O\n0.420780 0.227579 0.912908 O\n0.227565 0.438728 0.912909 O\n0.438727 0.420782 0.912917 O\n0.079245 0.061263 0.587072 O\n0.061272 0.272430 0.587075 O\n0.272437 0.079213 0.587077 O\n0.579245 0.772419 0.087072 O\n0.772437 0.561274 0.087077 O\n0.561272 0.579223 0.087075 O\n0.230084 0.252930 0.077987 O\n0.252897 0.439038 0.078012 O\n0.438974 0.230118 0.077973 O\n0.730084 0.938999 0.577987 O\n0.938974 0.752935 0.577973 O\n0.752897 0.730053 0.578012 O\n0.769953 0.747104 0.921977 O\n0.747113 0.560952 0.921975 O\n0.561022 0.769894 0.922009 O\n0.269953 0.060966 0.421977 O\n0.061022 0.247075 0.422009 O\n0.247113 0.269960 0.421975 O\n",
"nsites": 222,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.6601667751498195,
"density_atomic": 0.08645219089620974,
"volume": 2567.8932794950483,
"volume_molar": 6.965862516115857,
"formula_full": "Fe12 H84 C48 N6 O72",
"formula_reduced": "Fe2H14C8NO12",
"formula_anonymous": "AB2C8D12E14",
"energy": -1456.2614094,
"energy_per_atom": -6.5597360783783785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1377.5594094,
"band_gap": 1.6743,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.835000Z",
"spacegroup": 167
},
{
"id": "mp-1196283",
"created_at": "2022-09-04T14:41:58.663072Z",
"structure_string": "H24 C142 F8\n1.0\n10.287230 0.024149 -1.679089\n-1.051939 10.049792 -2.737969\n-0.085624 -0.023187 19.279006\nH C F\n24 142 8\ndirect\n0.686292 0.198470 0.543628 H\n0.313708 0.801530 0.456372 H\n0.645977 0.839538 0.367423 H\n0.354023 0.160462 0.632577 H\n0.358984 0.119158 0.364771 H\n0.641016 0.880842 0.635229 H\n0.364634 0.290275 0.495968 H\n0.635366 0.709725 0.504032 H\n0.523725 0.347595 0.549038 H\n0.476275 0.652405 0.450962 H\n0.479032 0.377264 0.462002 H\n0.520968 0.622736 0.537998 H\n0.886035 0.984688 0.465728 H\n0.113965 0.015312 0.534272 H\n0.837556 0.040799 0.551893 H\n0.162444 0.959201 0.448107 H\n0.794813 0.872830 0.498341 H\n0.205187 0.127170 0.501659 H\n0.421756 0.776450 0.281878 H\n0.578244 0.223550 0.718122 H\n0.320276 0.905166 0.273333 H\n0.679724 0.094834 0.726667 H\n0.468899 0.898361 0.239959 H\n0.531101 0.101639 0.760041 H\n0.284316 0.732444 0.978468 C\n0.715684 0.267556 0.021532 C\n0.227696 0.590498 0.960056 C\n0.772304 0.409502 0.039944 C\n0.325092 0.513053 0.927502 C\n0.674908 0.486947 0.072498 C\n0.397521 0.596986 0.894667 C\n0.602479 0.403014 0.105333 C\n0.377823 0.733589 0.928452 C\n0.622177 0.266411 0.071548 C\n0.389035 0.831182 0.892771 C\n0.610965 0.168818 0.107229 C\n0.298200 0.934300 0.895129 C\n0.701800 0.065700 0.104871 C\n0.195357 0.936949 0.932881 C\n0.804643 0.063051 0.067119 C\n0.178461 0.848074 0.980270 C\n0.821539 0.151926 0.019730 C\n0.039561 0.791163 0.959031 C\n0.960439 0.208837 0.040969 C\n0.000507 0.656295 0.945164 C\n0.999493 0.343705 0.054836 C\n0.093770 0.553889 0.943748 C\n0.906230 0.446111 0.056252 C\n0.031292 0.433079 0.887364 C\n0.968708 0.566921 0.112636 C\n0.098576 0.343384 0.842268 C\n0.901424 0.656616 0.157732 C\n0.239555 0.345749 0.849478 C\n0.760445 0.654251 0.150522 C\n0.272283 0.345950 0.779030 C\n0.727717 0.654050 0.220970 C\n0.362862 0.438269 0.767070 C\n0.637138 0.561731 0.232930 C\n0.423566 0.560011 0.823257 C\n0.576434 0.439989 0.176743 C\n0.438987 0.663494 0.786901 C\n0.561013 0.336506 0.213099 C\n0.422460 0.795718 0.820816 C\n0.577540 0.204282 0.179184 C\n0.355335 0.876297 0.778501 C\n0.644665 0.123703 0.221499 C\n0.277677 0.960292 0.824080 C\n0.722323 0.039708 0.175920 C\n0.154414 0.986483 0.792532 C\n0.845586 0.013517 0.207468 C\n0.046298 0.983740 0.830499 C\n0.953701 0.016260 0.169501 C\n0.066724 0.955905 0.898448 C\n0.933276 0.044095 0.101552 C\n0.971217 0.867329 0.914772 C\n0.028783 0.132671 0.085228 C\n0.858123 0.811470 0.863053 C\n0.141877 0.188530 0.136947 C\n0.812442 0.673647 0.851703 C\n0.187558 0.326353 0.148297 C\n0.884290 0.597834 0.891362 C\n0.115710 0.402166 0.108638 C\n0.902913 0.462129 0.855725 C\n0.097087 0.537871 0.144275 C\n0.848052 0.406930 0.781710 C\n0.151948 0.593070 0.218290 C\n0.922631 0.323202 0.734541 C\n0.077369 0.676798 0.265459 C\n0.045669 0.296150 0.764357 C\n0.954331 0.703850 0.235643 C\n0.152580 0.298117 0.725449 C\n0.847420 0.701883 0.274551 C\n0.132940 0.328238 0.658551 C\n0.867060 0.671762 0.341449 C\n0.230730 0.415663 0.643532 C\n0.769270 0.584337 0.356468 C\n0.341841 0.470651 0.697096 C\n0.658159 0.529349 0.302904 C\n0.390298 0.608554 0.709279 C\n0.609702 0.391446 0.290721 C\n0.326293 0.686423 0.668146 C\n0.673707 0.313577 0.331854 C\n0.308129 0.823004 0.703599 C\n0.691871 0.176996 0.296401 C\n0.180315 0.850131 0.671093 C\n0.819685 0.149869 0.328907 C\n0.104686 0.930156 0.714877 C\n0.895314 0.069844 0.285123 C\n0.965248 0.892449 0.705163 C\n0.034752 0.107551 0.294837 C\n0.929109 0.925448 0.776804 C\n0.070891 0.074552 0.223196 C\n0.836317 0.841233 0.792863 C\n0.163683 0.158767 0.207137 C\n0.775415 0.720869 0.737883 C\n0.224585 0.279131 0.262117 C\n0.759589 0.617541 0.774424 C\n0.240411 0.382459 0.225576 C\n0.776857 0.486211 0.739932 C\n0.223143 0.513789 0.260068 C\n0.810537 0.453127 0.667572 C\n0.189463 0.546873 0.332428 C\n0.900903 0.351968 0.664332 C\n0.099097 0.648032 0.335668 C\n0.004875 0.354893 0.626895 C\n0.995125 0.645107 0.373105 C\n0.023250 0.458865 0.591416 C\n0.976750 0.541134 0.408584 C\n0.162979 0.496345 0.601479 C\n0.837021 0.503655 0.398521 C\n0.210125 0.629458 0.613583 C\n0.789875 0.370542 0.386417 C\n0.119330 0.730348 0.615768 C\n0.880670 0.269652 0.384232 C\n0.984955 0.694145 0.606367 C\n0.015045 0.305855 0.393633 C\n0.906592 0.776476 0.652076 C\n0.093408 0.223524 0.347924 C\n0.809867 0.689233 0.668665 C\n0.190133 0.310767 0.331335 C\n0.827739 0.552966 0.632804 C\n0.172261 0.447034 0.367196 C\n0.935975 0.555999 0.594232 C\n0.064025 0.444001 0.405768 C\n0.272915 0.838770 0.044833 C\n0.727085 0.161230 0.955167 C\n0.333532 0.369599 0.918130 C\n0.666468 0.630401 0.081870 C\n0.517919 0.174338 0.457785 C\n0.482081 0.825662 0.542215 C\n0.633276 0.135481 0.491035 C\n0.366724 0.864519 0.508965 C\n0.681111 0.015372 0.459046 C\n0.318889 0.984628 0.540954 C\n0.610294 0.933922 0.392591 C\n0.389706 0.066078 0.607409 C\n0.494509 0.969681 0.357633 C\n0.505491 0.030319 0.642367 C\n0.449558 0.090493 0.391165 C\n0.550442 0.909507 0.608835 C\n0.468868 0.303965 0.493138 C\n0.531132 0.696035 0.506862 C\n0.806161 0.976541 0.495808 C\n0.193839 0.023459 0.504192 C\n0.422111 0.882860 0.284816 C\n0.577889 0.117140 0.715184 C\n0.225256 0.803283 0.099672 F\n0.774744 0.196717 0.900328 F\n0.373268 0.937115 0.074582 F\n0.626732 0.062885 0.925418 F\n0.291766 0.319792 0.970837 F\n0.708234 0.680207 0.029163 F\n0.454977 0.327721 0.910521 F\n0.545023 0.672279 0.089479 F\n",
"nsites": 174,
"nelements": 3,
"elements": [
"H",
"C",
"F"
],
"chemical_system": "C-F-H",
"density": 1.5689782578095508,
"density_atomic": 0.08737100692213855,
"volume": 1991.5073218174268,
"volume_molar": 6.8926077106638886,
"formula_full": "H24 C142 F8",
"formula_reduced": "H12C71F4",
"formula_anonymous": "A4B12C71",
"energy": -1382.83100208,
"energy_per_atom": -7.9473046096551725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1379.13500208,
"band_gap": 1.1795,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.307000Z",
"spacegroup": 2
},
{
"id": "mp-667344",
"created_at": "2022-09-04T14:47:46.987401Z",
"structure_string": "Rb18 Nb30 P12 O114\n1.0\n18.622291 -6.607866 0.000000\n18.622291 6.607866 0.000000\n16.277580 0.000000 11.202410\nRb Nb P O\n18 30 12 114\ndirect\n0.681381 0.328564 0.026270 Rb\n0.077357 0.750000 0.422643 Rb\n0.473730 0.171436 0.818619 Rb\n0.922643 0.250000 0.577357 Rb\n0.181381 0.526270 0.828564 Rb\n0.250000 0.577357 0.922643 Rb\n0.171436 0.818619 0.473730 Rb\n0.973730 0.318619 0.671436 Rb\n0.328564 0.026270 0.681381 Rb\n0.818619 0.473730 0.171436 Rb\n0.526270 0.828564 0.181381 Rb\n0.026270 0.681381 0.328564 Rb\n0.828564 0.181381 0.526270 Rb\n0.577357 0.922643 0.250000 Rb\n0.671436 0.973730 0.318619 Rb\n0.422643 0.077357 0.750000 Rb\n0.318619 0.671436 0.973730 Rb\n0.750000 0.422643 0.077357 Rb\n0.267277 0.132707 0.454862 Nb\n0.275854 0.466238 0.594946 Nb\n0.466238 0.594946 0.275854 Nb\n0.033762 0.224146 0.905054 Nb\n0.594946 0.275854 0.466238 Nb\n0.533762 0.405054 0.724146 Nb\n0.724146 0.533762 0.405054 Nb\n0.224146 0.905054 0.033762 Nb\n0.775854 0.094946 0.966238 Nb\n0.454862 0.267277 0.132707 Nb\n0.954862 0.632707 0.767277 Nb\n0.340771 0.340771 0.340771 Nb\n0.867293 0.545138 0.732723 Nb\n0.500000 0.500000 0.500000 Nb\n0.159229 0.159229 0.159229 Nb\n0.367293 0.232723 0.045138 Nb\n0.045138 0.367293 0.232723 Nb\n0.132707 0.454862 0.267277 Nb\n0.732723 0.867293 0.545138 Nb\n0.840771 0.840771 0.840771 Nb\n0.094946 0.966238 0.775854 Nb\n0.545138 0.732723 0.867293 Nb\n0.767277 0.954862 0.632707 Nb\n0.232723 0.045138 0.367293 Nb\n0.966238 0.775854 0.094946 Nb\n0.905054 0.033762 0.224146 Nb\n0.659229 0.659229 0.659229 Nb\n0.000000 0.000000 0.000000 Nb\n0.632707 0.767277 0.954862 Nb\n0.405054 0.724146 0.533762 Nb\n0.401192 0.836945 0.615963 P\n0.336945 0.901192 0.115963 P\n0.163055 0.384037 0.598808 P\n0.884037 0.663055 0.098808 P\n0.901192 0.115963 0.336945 P\n0.115963 0.336945 0.901192 P\n0.663055 0.098808 0.884037 P\n0.836945 0.615963 0.401192 P\n0.615963 0.401192 0.836945 P\n0.384037 0.598808 0.163055 P\n0.098808 0.884037 0.663055 P\n0.598808 0.163055 0.384037 P\n0.851828 0.711593 0.592700 O\n0.647075 0.503446 0.752268 O\n0.648172 0.907300 0.788407 O\n0.477016 0.600971 0.037090 O\n0.060652 0.439348 0.250000 O\n0.183193 0.070643 0.926717 O\n0.429357 0.316807 0.573283 O\n0.083562 0.939826 0.703027 O\n0.397910 0.646681 0.516670 O\n0.570643 0.683193 0.426717 O\n0.288407 0.407300 0.148172 O\n0.351828 0.092700 0.211593 O\n0.767877 0.659725 0.217758 O\n0.267877 0.717758 0.159725 O\n0.483330 0.602090 0.353319 O\n0.916438 0.060174 0.296973 O\n0.897910 0.016670 0.146681 O\n0.297107 0.184512 0.053354 O\n0.583562 0.203027 0.439826 O\n0.703027 0.083562 0.939826 O\n0.573283 0.429357 0.316807 O\n0.037090 0.477016 0.600971 O\n0.816807 0.929357 0.073283 O\n0.796973 0.560174 0.416438 O\n0.202893 0.446646 0.315488 O\n0.353319 0.483330 0.602090 O\n0.090597 0.623689 0.151212 O\n0.426717 0.570643 0.683193 O\n0.560652 0.750000 0.939348 O\n0.100971 0.977016 0.537090 O\n0.147075 0.252268 0.003446 O\n0.146681 0.897910 0.016670 O\n0.996554 0.852925 0.747732 O\n0.376311 0.848788 0.909403 O\n0.252268 0.003446 0.147075 O\n0.876311 0.409403 0.348788 O\n0.211593 0.351828 0.092700 O\n0.747732 0.996554 0.852925 O\n0.496554 0.247732 0.352925 O\n0.788407 0.648172 0.907300 O\n0.815488 0.946646 0.702893 O\n0.092700 0.211593 0.351828 O\n0.909403 0.376311 0.848788 O\n0.602090 0.353319 0.483330 O\n0.296973 0.916438 0.060174 O\n0.232123 0.340275 0.782242 O\n0.340275 0.782242 0.232123 O\n0.446646 0.315488 0.202893 O\n0.899029 0.022984 0.462910 O\n0.148172 0.288407 0.407300 O\n0.683193 0.426717 0.570643 O\n0.553354 0.684512 0.797107 O\n0.752268 0.647075 0.503446 O\n0.560174 0.416438 0.796973 O\n0.016670 0.146681 0.897910 O\n0.516670 0.397910 0.646681 O\n0.983330 0.853319 0.102090 O\n0.600971 0.037090 0.477016 O\n0.409403 0.348788 0.876311 O\n0.102090 0.983330 0.853319 O\n0.946646 0.702893 0.815488 O\n0.702893 0.815488 0.946646 O\n0.684512 0.797107 0.553354 O\n0.522984 0.399029 0.962910 O\n0.782242 0.232123 0.340275 O\n0.590597 0.651212 0.123689 O\n0.184512 0.053354 0.297107 O\n0.073283 0.816807 0.929357 O\n0.797107 0.553354 0.684512 O\n0.316807 0.573283 0.429357 O\n0.352925 0.496554 0.247732 O\n0.070643 0.926717 0.183193 O\n0.537090 0.100971 0.977016 O\n0.646681 0.516670 0.397910 O\n0.439348 0.250000 0.060652 O\n0.439826 0.583562 0.203027 O\n0.977016 0.537090 0.100971 O\n0.651212 0.123689 0.590597 O\n0.217758 0.767877 0.659725 O\n0.848788 0.909403 0.376311 O\n0.247732 0.352925 0.496554 O\n0.962910 0.522984 0.399029 O\n0.732123 0.282242 0.840275 O\n0.250000 0.060652 0.439348 O\n0.151212 0.090597 0.623689 O\n0.929357 0.073283 0.816807 O\n0.399029 0.962910 0.522984 O\n0.717758 0.159725 0.267877 O\n0.123689 0.590597 0.651212 O\n0.503446 0.752268 0.647075 O\n0.060174 0.296973 0.916438 O\n0.159725 0.267877 0.717758 O\n0.003446 0.147075 0.252268 O\n0.939348 0.560652 0.750000 O\n0.592700 0.851828 0.711593 O\n0.623689 0.151212 0.090597 O\n0.282242 0.840275 0.732123 O\n0.315488 0.202893 0.446646 O\n0.939826 0.703027 0.083562 O\n0.659725 0.217758 0.767877 O\n0.853319 0.102090 0.983330 O\n0.462910 0.899029 0.022984 O\n0.203027 0.439826 0.583562 O\n0.348788 0.876311 0.409403 O\n0.407300 0.148172 0.288407 O\n0.711593 0.592700 0.851828 O\n0.053354 0.297107 0.184512 O\n0.852925 0.747732 0.996554 O\n0.022984 0.462910 0.899029 O\n0.926717 0.183193 0.070643 O\n0.416438 0.796973 0.560174 O\n0.840275 0.732123 0.282242 O\n0.907300 0.788407 0.648172 O\n0.750000 0.939348 0.560652 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P-Rb",
"density": 3.9277399214724156,
"density_atomic": 0.0631122194113936,
"volume": 2756.993837687602,
"volume_molar": 9.541956876440997,
"formula_full": "Rb18 Nb30 P12 O114",
"formula_reduced": "Rb3Nb5P2O19",
"formula_anonymous": "A2B3C5D19",
"energy": -1458.60265089,
"energy_per_atom": -8.382773855689654,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1380.28465089,
"band_gap": 2.7304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0112226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.283000Z",
"spacegroup": 167
},
{
"id": "mp-645279",
"created_at": "2022-09-04T14:46:32.332206Z",
"structure_string": "C136 O2 F40\n1.0\n10.177652 0.000000 0.000000\n3.217229 11.941223 0.000000\n3.498242 2.055937 16.434558\nC O F\n136 2 40\ndirect\n0.750488 0.952411 0.153004 C\n0.437396 0.520452 0.134765 C\n0.299629 0.592256 0.261223 C\n0.562604 0.479548 0.865235 C\n0.766662 0.836074 0.750981 C\n0.070047 0.529033 0.774843 C\n0.303394 0.717713 0.139996 C\n0.778112 0.543462 0.037154 C\n0.773417 0.127003 0.477142 C\n0.672559 0.400878 0.826998 C\n0.502725 0.672002 0.030046 C\n0.392063 0.598853 0.686356 C\n0.576003 0.838846 0.022638 C\n0.221888 0.456538 0.962846 C\n0.793454 0.671050 0.497790 C\n0.336029 0.585162 0.859572 C\n0.255328 0.615616 0.727493 C\n0.890457 0.519350 0.082822 C\n0.798366 0.842612 0.297294 C\n0.449650 0.987327 0.244675 C\n0.423510 0.062798 0.715206 C\n0.109543 0.480650 0.917178 C\n0.841868 0.434064 0.297317 C\n0.381563 0.275064 0.999388 C\n0.065933 0.236200 0.834602 C\n0.744672 0.384384 0.272507 C\n0.929972 0.636073 0.289077 C\n0.290754 0.071979 0.754979 C\n0.517768 0.308853 0.574595 C\n0.435780 0.855868 0.065228 C\n0.374563 0.044427 0.886988 C\n0.753404 0.661937 0.004128 C\n0.246596 0.338063 0.995872 C\n0.624230 0.116903 0.517541 C\n0.072565 0.922866 0.845970 C\n0.804022 0.061897 0.120004 C\n0.741977 0.681345 0.415324 C\n0.700371 0.407744 0.738777 C\n0.082655 0.241891 0.743991 C\n0.261908 0.783436 0.208092 C\n0.550350 0.012673 0.755325 C\n0.330505 0.114102 0.951890 C\n0.158132 0.565936 0.702683 C\n0.695555 0.267710 0.651850 C\n0.308805 0.881554 0.204075 C\n0.482232 0.691147 0.425405 C\n0.564114 0.468448 0.380860 C\n0.375770 0.883097 0.482459 C\n0.809229 0.820756 0.051640 C\n0.294979 0.200624 0.630635 C\n0.522497 0.432168 0.183021 C\n0.652486 0.090092 0.726395 C\n0.473435 0.442372 0.937778 C\n0.611888 0.355827 0.603265 C\n0.934797 0.623193 0.077840 C\n0.153557 0.399408 0.641477 C\n0.914735 0.725636 0.497639 C\n0.249512 0.047589 0.846996 C\n0.773122 0.391263 0.184396 C\n0.327441 0.599122 0.173002 C\n0.381676 0.507114 0.307684 C\n0.618324 0.492886 0.692316 C\n0.972299 0.649864 0.145913 C\n0.564220 0.144132 0.934772 C\n0.387050 0.114506 0.257264 C\n0.085265 0.274364 0.502361 C\n0.259646 0.706674 0.282165 C\n0.195978 0.938103 0.879996 C\n0.342522 0.482438 0.595339 C\n0.070028 0.363927 0.710923 C\n0.663971 0.414838 0.140428 C\n0.705021 0.799376 0.369365 C\n0.426143 0.141959 0.638552 C\n0.385107 0.371086 0.570654 C\n0.556135 0.179230 0.594200 C\n0.201634 0.157388 0.702706 C\n0.654380 0.164010 0.655456 C\n0.388112 0.644173 0.396735 C\n0.929953 0.470967 0.225157 C\n0.389202 0.753258 0.069911 C\n0.850662 0.710821 0.029620 C\n0.201121 0.499910 0.638051 C\n0.145448 0.151932 0.880949 C\n0.798879 0.500090 0.361949 C\n0.491435 0.971363 0.153847 C\n0.969855 0.572275 0.220989 C\n0.396749 0.918606 0.131349 C\n0.030145 0.427725 0.779011 C\n0.345620 0.835990 0.344544 C\n0.333484 0.507810 0.934251 C\n0.258023 0.318655 0.584676 C\n0.696606 0.282287 0.860004 C\n0.691195 0.118446 0.795925 C\n0.614893 0.628914 0.429346 C\n0.508565 0.028637 0.846153 C\n0.610798 0.246742 0.930089 C\n0.709246 0.928021 0.245021 C\n0.573857 0.858041 0.361448 C\n0.425570 0.533442 0.377049 C\n0.111729 0.555407 0.845020 C\n0.423997 0.161154 0.977362 C\n0.190771 0.179244 0.948360 C\n0.226878 0.608737 0.815604 C\n0.233338 0.163926 0.249019 C\n0.917345 0.758109 0.256009 C\n0.657478 0.517562 0.404661 C\n0.927435 0.077134 0.154030 C\n0.666516 0.492190 0.065749 C\n0.607937 0.401147 0.313644 C\n0.740354 0.293326 0.717835 C\n0.206546 0.328950 0.502210 C\n0.149338 0.289179 0.970380 C\n0.603251 0.081394 0.868651 C\n0.027701 0.350136 0.854087 C\n0.494867 0.425292 0.268360 C\n0.443865 0.820770 0.405800 C\n0.576490 0.937202 0.284794 C\n0.526565 0.557628 0.062222 C\n0.505133 0.574708 0.731640 C\n0.347514 0.909908 0.273605 C\n0.846443 0.600592 0.358523 C\n0.477503 0.567832 0.816979 C\n0.934067 0.763800 0.165398 C\n0.669495 0.885898 0.048110 C\n0.854552 0.848068 0.119051 C\n0.435886 0.531552 0.619140 C\n0.888271 0.444593 0.154980 C\n0.226583 0.872997 0.522858 C\n0.497275 0.327998 0.969954 C\n0.574430 0.466558 0.622951 C\n0.738092 0.216564 0.791908 C\n0.618437 0.724936 0.000612 C\n0.065203 0.376807 0.922160 C\n0.304445 0.732290 0.348150 C\n0.625437 0.955573 0.113012 C\n0.612950 0.885494 0.742736 C\n0.941013 0.840705 0.297141 O\n0.058987 0.159295 0.702859 O\n0.052448 0.293627 0.426699 F\n0.812584 0.076869 0.408137 F\n0.971860 0.319669 0.554522 F\n0.135011 0.923519 0.472367 F\n0.893336 0.083011 0.235075 F\n0.028140 0.680331 0.445478 F\n0.631111 0.003561 0.537211 F\n0.312323 0.283249 0.444516 F\n0.947552 0.706373 0.573301 F\n0.542403 0.817897 0.799363 F\n0.962070 0.174477 0.116894 F\n0.788009 0.851069 0.824724 F\n0.700475 0.155791 0.134214 F\n0.960948 0.009130 0.860654 F\n0.148207 0.114608 0.308110 F\n0.545144 0.155688 0.457674 F\n0.120528 0.161582 0.524062 F\n0.687677 0.716751 0.555484 F\n0.039052 0.990870 0.139346 F\n0.845262 0.066400 0.036801 F\n0.221356 0.762765 0.542828 F\n0.600098 0.867224 0.667425 F\n0.106664 0.916989 0.764925 F\n0.851793 0.885392 0.691890 F\n0.399902 0.132776 0.332575 F\n0.457597 0.182103 0.200637 F\n0.454856 0.844312 0.542326 F\n0.187416 0.923131 0.591863 F\n0.037930 0.825523 0.883106 F\n0.299525 0.844209 0.865786 F\n0.864989 0.076481 0.527633 F\n0.200208 0.276296 0.254181 F\n0.778644 0.237235 0.457172 F\n0.154738 0.933600 0.963199 F\n0.879472 0.838418 0.475938 F\n0.837179 0.558217 0.525401 F\n0.799792 0.723704 0.745819 F\n0.162821 0.441783 0.474599 F\n0.211991 0.148931 0.175276 F\n0.368889 0.996439 0.462789 F\n",
"nsites": 178,
"nelements": 3,
"elements": [
"C",
"O",
"F"
],
"chemical_system": "C-F-O",
"density": 2.016398049437362,
"density_atomic": 0.08911802801422855,
"volume": 1997.351197802319,
"volume_molar": 6.7574887979326785,
"formula_full": "C136 O2 F40",
"formula_reduced": "C68OF20",
"formula_anonymous": "AB20C68",
"energy": -1400.74516118,
"energy_per_atom": -7.869354838089888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1380.89116118,
"band_gap": 1.4323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.583000Z",
"spacegroup": 2
},
{
"id": "mp-1202539",
"created_at": "2022-09-04T14:46:20.312718Z",
"structure_string": "B80 H168 N16 O12\n1.0\n11.793304 0.000000 0.000000\n0.000000 8.904606 0.000000\n-7.944247 0.000000 23.467459\nB H N O\n80 168 16 12\ndirect\n0.264191 0.887350 0.170474 B\n0.264191 0.612650 0.670474 B\n0.735809 0.112650 0.829526 B\n0.735809 0.387350 0.329526 B\n0.276879 0.825694 0.107419 B\n0.276879 0.674306 0.607419 B\n0.723121 0.174306 0.892581 B\n0.723121 0.325694 0.392581 B\n0.192875 0.994101 0.112334 B\n0.192875 0.505899 0.612334 B\n0.807125 0.005899 0.887666 B\n0.807125 0.494101 0.387666 B\n0.321905 0.063585 0.171078 B\n0.321905 0.436415 0.671078 B\n0.678095 0.936415 0.828922 B\n0.678095 0.563585 0.328922 B\n0.404947 0.895159 0.165698 B\n0.404947 0.604841 0.665698 B\n0.595053 0.104841 0.834302 B\n0.595053 0.395159 0.334302 B\n0.256293 0.973953 0.055478 B\n0.256293 0.526047 0.555478 B\n0.743707 0.026047 0.944522 B\n0.743707 0.473953 0.444522 B\n0.286673 0.141983 0.100309 B\n0.286673 0.358017 0.600309 B\n0.713327 0.858017 0.899691 B\n0.713327 0.641983 0.399691 B\n0.437248 0.071777 0.138025 B\n0.437248 0.428223 0.638025 B\n0.562752 0.928223 0.861975 B\n0.562752 0.571777 0.361975 B\n0.406061 0.903305 0.093134 B\n0.406061 0.596695 0.593134 B\n0.593939 0.096695 0.906866 B\n0.593939 0.403305 0.406866 B\n0.380977 0.080404 0.065422 B\n0.380977 0.419596 0.565422 B\n0.619023 0.919596 0.934578 B\n0.619023 0.580404 0.434578 B\n0.289279 0.886617 0.448731 B\n0.289279 0.613383 0.948731 B\n0.710721 0.113383 0.551269 B\n0.710721 0.386617 0.051269 B\n0.264019 0.928977 0.378764 B\n0.264019 0.571023 0.878764 B\n0.735981 0.071023 0.621236 B\n0.735981 0.428977 0.121236 B\n0.146381 0.859268 0.405332 B\n0.146381 0.640732 0.905332 B\n0.853619 0.140732 0.594668 B\n0.853619 0.359268 0.094668 B\n0.185376 0.002524 0.461047 B\n0.185376 0.497476 0.961047 B\n0.814624 0.997476 0.538953 B\n0.814624 0.502524 0.038953 B\n0.303238 0.072129 0.434699 B\n0.303238 0.427871 0.934699 B\n0.696762 0.927871 0.565301 B\n0.696762 0.572129 0.065301 B\n0.109862 0.971470 0.341346 B\n0.109862 0.528530 0.841346 B\n0.890138 0.028530 0.658654 B\n0.890138 0.471470 0.158654 B\n0.053337 0.023762 0.399373 B\n0.053337 0.476238 0.899373 B\n0.946663 0.976238 0.600627 B\n0.946663 0.523762 0.100627 B\n0.164636 0.173551 0.419899 B\n0.164636 0.326449 0.919899 B\n0.835364 0.826449 0.580101 B\n0.835364 0.673551 0.080101 B\n0.220613 0.122194 0.362101 B\n0.220613 0.377806 0.862101 B\n0.779387 0.877806 0.637899 B\n0.779387 0.622194 0.137899 B\n0.072153 0.152036 0.351738 B\n0.072153 0.347964 0.851738 B\n0.927847 0.847964 0.648262 B\n0.927847 0.652036 0.148262 B\n0.028218 0.674012 0.973368 H\n0.028218 0.825988 0.473368 H\n0.971782 0.325988 0.026632 H\n0.971782 0.174012 0.526632 H\n0.937910 0.823557 0.966900 H\n0.937910 0.676443 0.466900 H\n0.062090 0.176443 0.033100 H\n0.062090 0.323557 0.533100 H\n0.072334 0.816557 0.019606 H\n0.072334 0.683443 0.519606 H\n0.927666 0.183443 0.980394 H\n0.927666 0.316557 0.480394 H\n0.956951 0.705088 0.022051 H\n0.956951 0.794912 0.522051 H\n0.043049 0.294912 0.977949 H\n0.043049 0.205088 0.477949 H\n0.736730 0.030968 0.128051 H\n0.736730 0.469032 0.628051 H\n0.263270 0.969032 0.871949 H\n0.263270 0.530968 0.371949 H\n0.593435 0.990640 0.085754 H\n0.593435 0.509360 0.585754 H\n0.406565 0.009360 0.914246 H\n0.406565 0.490640 0.414246 H\n0.685001 0.090674 0.059485 H\n0.685001 0.409326 0.559485 H\n0.314999 0.909326 0.940515 H\n0.314999 0.590674 0.440515 H\n0.710768 0.906261 0.072982 H\n0.710768 0.593739 0.572982 H\n0.289232 0.093739 0.927018 H\n0.289232 0.406261 0.427018 H\n0.121281 0.123205 0.259657 H\n0.121281 0.376795 0.759657 H\n0.878719 0.876795 0.740343 H\n0.878719 0.623205 0.240343 H\n0.133075 0.066666 0.196590 H\n0.133075 0.433334 0.696590 H\n0.866925 0.933334 0.803410 H\n0.866925 0.566666 0.303410 H\n0.121781 0.251406 0.209807 H\n0.121781 0.248594 0.709807 H\n0.878219 0.748594 0.790193 H\n0.878219 0.751406 0.290193 H\n0.000765 0.133554 0.201366 H\n0.000765 0.366446 0.701366 H\n0.999235 0.866446 0.798634 H\n0.999235 0.633554 0.298634 H\n0.129574 0.498783 0.181289 H\n0.129574 0.001217 0.681289 H\n0.870426 0.501217 0.818711 H\n0.870426 0.998783 0.318711 H\n0.266035 0.459808 0.206627 H\n0.266035 0.040192 0.706627 H\n0.733965 0.540192 0.793373 H\n0.733965 0.959808 0.293373 H\n0.522452 0.972955 0.269620 H\n0.522452 0.527045 0.769620 H\n0.477548 0.027045 0.730380 H\n0.477548 0.472955 0.230380 H\n0.577180 0.124518 0.297720 H\n0.577180 0.375482 0.797720 H\n0.422820 0.875482 0.702280 H\n0.422820 0.624518 0.202280 H\n0.565740 0.985464 0.370820 H\n0.565740 0.514536 0.870820 H\n0.434260 0.014536 0.629180 H\n0.434260 0.485464 0.129180 H\n0.479790 0.982001 0.415011 H\n0.479790 0.517999 0.915011 H\n0.520210 0.017999 0.584989 H\n0.520210 0.482001 0.084989 H\n0.623900 0.035142 0.440762 H\n0.623900 0.464858 0.940762 H\n0.376100 0.964858 0.559238 H\n0.376100 0.535142 0.059238 H\n0.589853 0.854575 0.422739 H\n0.589853 0.645425 0.922739 H\n0.410147 0.145425 0.577261 H\n0.410147 0.354575 0.077261 H\n0.803837 0.197118 0.193911 H\n0.803837 0.302882 0.693911 H\n0.196163 0.802882 0.806089 H\n0.196163 0.697118 0.306089 H\n0.821061 0.042164 0.226788 H\n0.821061 0.457836 0.726788 H\n0.178939 0.957836 0.773212 H\n0.178939 0.542164 0.273212 H\n0.227336 0.825113 0.204296 H\n0.227336 0.674887 0.704296 H\n0.772664 0.174887 0.795704 H\n0.772664 0.325113 0.295704 H\n0.244536 0.700907 0.090962 H\n0.244536 0.799093 0.590962 H\n0.755464 0.299093 0.909038 H\n0.755464 0.200907 0.409038 H\n0.086434 0.016443 0.100302 H\n0.086434 0.483557 0.600302 H\n0.913566 0.983557 0.899698 H\n0.913566 0.516443 0.399698 H\n0.329504 0.147801 0.209995 H\n0.329504 0.352199 0.709995 H\n0.670496 0.852199 0.790005 H\n0.670496 0.647801 0.290005 H\n0.486412 0.830036 0.200310 H\n0.486412 0.669964 0.700310 H\n0.513588 0.169964 0.799690 H\n0.513588 0.330036 0.299690 H\n0.190168 0.954275 0.007443 H\n0.190168 0.545725 0.507443 H\n0.809832 0.045725 0.992557 H\n0.809832 0.454275 0.492557 H\n0.245182 0.266858 0.092364 H\n0.245182 0.233142 0.592364 H\n0.754818 0.733142 0.907636 H\n0.754818 0.766858 0.407636 H\n0.528965 0.135944 0.162752 H\n0.528965 0.364056 0.662752 H\n0.471035 0.864056 0.837248 H\n0.471035 0.635944 0.337248 H\n0.470530 0.818415 0.078850 H\n0.470530 0.681585 0.578850 H\n0.529470 0.181585 0.921150 H\n0.529470 0.318415 0.421150 H\n0.418017 0.142987 0.031589 H\n0.418017 0.357013 0.531589 H\n0.581983 0.857013 0.968411 H\n0.581983 0.642987 0.468411 H\n0.358970 0.802262 0.480130 H\n0.358970 0.697738 0.980130 H\n0.641030 0.197738 0.519870 H\n0.641030 0.302262 0.019870 H\n0.321125 0.868293 0.352443 H\n0.321125 0.631707 0.852443 H\n0.678875 0.131707 0.647557 H\n0.678875 0.368293 0.147557 H\n0.100322 0.737703 0.402885 H\n0.100322 0.762297 0.902885 H\n0.899678 0.262297 0.597115 H\n0.899678 0.237703 0.097115 H\n0.173553 0.006023 0.507633 H\n0.173553 0.493977 0.007633 H\n0.826447 0.993977 0.492367 H\n0.826447 0.506023 0.992367 H\n0.394594 0.138531 0.457973 H\n0.394594 0.361469 0.957973 H\n0.605406 0.861469 0.542027 H\n0.605406 0.638531 0.042027 H\n0.063422 0.910969 0.296199 H\n0.063422 0.589031 0.796199 H\n0.936578 0.089031 0.703801 H\n0.936578 0.410969 0.203801 H\n0.956596 0.009607 0.405842 H\n0.956596 0.490393 0.905842 H\n0.043404 0.990393 0.594158 H\n0.043404 0.509607 0.094158 H\n0.165370 0.290815 0.444321 H\n0.165370 0.209185 0.944321 H\n0.834630 0.709185 0.555679 H\n0.834630 0.790815 0.055679 H\n0.271633 0.193671 0.335711 H\n0.271633 0.306329 0.835711 H\n0.728367 0.806329 0.664289 H\n0.728367 0.693671 0.164289 H\n0.002915 0.237573 0.321069 H\n0.002915 0.262427 0.821069 H\n0.997085 0.762427 0.678931 H\n0.997085 0.737573 0.178931 H\n0.998778 0.754887 0.995719 N\n0.998778 0.745113 0.495719 N\n0.001222 0.245113 0.004281 N\n0.001222 0.254887 0.504281 N\n0.681305 0.004024 0.086467 N\n0.681305 0.495976 0.586467 N\n0.318695 0.995976 0.913533 N\n0.318695 0.504024 0.413533 N\n0.093578 0.143612 0.216299 N\n0.093578 0.356388 0.716299 N\n0.906422 0.856388 0.783701 N\n0.906422 0.643612 0.283701 N\n0.564494 0.964791 0.412414 N\n0.564494 0.535209 0.912414 N\n0.435506 0.035209 0.587586 N\n0.435506 0.464791 0.087586 N\n0.187631 0.445074 0.212653 O\n0.187631 0.054926 0.712653 O\n0.812369 0.554926 0.787347 O\n0.812369 0.945074 0.287347 O\n0.585134 0.015114 0.302242 O\n0.585134 0.484886 0.802242 O\n0.414866 0.984886 0.697758 O\n0.414866 0.515114 0.197758 O\n0.832051 0.093963 0.192973 O\n0.832051 0.406037 0.692973 O\n0.167949 0.906037 0.807027 O\n0.167949 0.593963 0.307027 O\n",
"nsites": 276,
"nelements": 4,
"elements": [
"B",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O",
"density": 0.9772256174718723,
"density_atomic": 0.11199349876092503,
"volume": 2464.4287664338735,
"volume_molar": 5.3772235233543295,
"formula_full": "B80 H168 N16 O12",
"formula_reduced": "B20H42N4O3",
"formula_anonymous": "A3B4C20D42",
"energy": -1391.46271676,
"energy_per_atom": -5.041531582463768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1383.21871676,
"band_gap": 4.4239,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1018256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.237000Z",
"spacegroup": 14
},
{
"id": "mp-704327",
"created_at": "2022-09-04T14:39:19.652818Z",
"structure_string": "Mn56 Pb24 O120\n1.0\n0.000000 0.000000 10.279888\n13.935337 0.000000 0.000000\n0.000000 17.764796 0.000000\nMn Pb O\n56 24 120\ndirect\n0.244008 0.496662 0.083047 Mn\n0.255992 0.996662 0.416953 Mn\n0.755992 0.503338 0.583047 Mn\n0.744008 0.003338 0.916953 Mn\n0.755992 0.503338 0.916953 Mn\n0.744008 0.003338 0.583047 Mn\n0.244008 0.496662 0.416953 Mn\n0.255992 0.996662 0.083047 Mn\n0.508096 0.991417 0.333778 Mn\n0.991904 0.491417 0.166222 Mn\n0.491904 0.008583 0.833778 Mn\n0.008096 0.508583 0.666222 Mn\n0.491904 0.008583 0.666222 Mn\n0.008096 0.508583 0.833778 Mn\n0.508096 0.991417 0.166222 Mn\n0.991904 0.491417 0.333778 Mn\n0.493824 0.493198 0.167198 Mn\n0.006176 0.993198 0.332802 Mn\n0.506176 0.506802 0.667198 Mn\n0.993824 0.006802 0.832802 Mn\n0.506176 0.506802 0.832802 Mn\n0.993824 0.006802 0.667198 Mn\n0.493824 0.493198 0.332802 Mn\n0.006176 0.993198 0.167198 Mn\n0.747611 0.143063 0.417194 Mn\n0.752389 0.643063 0.082806 Mn\n0.252389 0.856937 0.917194 Mn\n0.247611 0.356937 0.582806 Mn\n0.252389 0.856937 0.582806 Mn\n0.247611 0.356937 0.917194 Mn\n0.747611 0.143063 0.082806 Mn\n0.752389 0.643063 0.417194 Mn\n0.744263 0.350486 0.082369 Mn\n0.755737 0.850486 0.417631 Mn\n0.255737 0.649514 0.582369 Mn\n0.244263 0.149514 0.917631 Mn\n0.255737 0.649514 0.917631 Mn\n0.244263 0.149514 0.582369 Mn\n0.744263 0.350486 0.417631 Mn\n0.755737 0.850486 0.082369 Mn\n0.740265 0.490571 0.250000 Mn\n0.759735 0.990571 0.250000 Mn\n0.259735 0.509429 0.750000 Mn\n0.240265 0.009429 0.750000 Mn\n0.500000 0.500000 -0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.243696 0.491782 0.250000 Mn\n0.256304 0.991782 0.250000 Mn\n0.756304 0.508218 0.750000 Mn\n0.743696 0.008218 0.750000 Mn\n0.644344 0.739517 0.250000 Pb\n0.855656 0.239517 0.250000 Pb\n0.355656 0.260483 0.750000 Pb\n0.144344 0.760483 0.750000 Pb\n0.059276 0.752126 0.055384 Pb\n0.440724 0.252126 0.444616 Pb\n0.940724 0.247874 0.555384 Pb\n0.559276 0.747874 0.944616 Pb\n0.940724 0.247874 0.944616 Pb\n0.559276 0.747874 0.555384 Pb\n0.059276 0.752126 0.444616 Pb\n0.440724 0.252126 0.055384 Pb\n0.984754 0.732578 0.250000 Pb\n0.515246 0.232578 0.250000 Pb\n0.015246 0.267422 0.750000 Pb\n0.484754 0.767422 0.750000 Pb\n0.391058 0.742606 0.115741 Pb\n0.108942 0.242606 0.384259 Pb\n0.608942 0.257394 0.615741 Pb\n0.891058 0.757394 0.884259 Pb\n0.608942 0.257394 0.884259 Pb\n0.891058 0.757394 0.615741 Pb\n0.391058 0.742606 0.384259 Pb\n0.108942 0.242606 0.115741 Pb\n0.827431 0.079882 0.506139 O\n0.672569 0.579882 0.993861 O\n0.172569 0.920118 0.006139 O\n0.327431 0.420118 0.493861 O\n0.172569 0.920118 0.493861 O\n0.327431 0.420118 0.006139 O\n0.827431 0.079882 0.993861 O\n0.672569 0.579882 0.506139 O\n0.841498 0.423249 0.990184 O\n0.658502 0.923249 0.509816 O\n0.158502 0.576751 0.490184 O\n0.341498 0.076751 0.009816 O\n0.158502 0.576751 0.009816 O\n0.341498 0.076751 0.490184 O\n0.841498 0.423249 0.509816 O\n0.658502 0.923249 0.990184 O\n0.579217 0.072982 0.415614 O\n0.920783 0.572982 0.084386 O\n0.420783 0.927018 0.915614 O\n0.079217 0.427018 0.584386 O\n0.420783 0.927018 0.584386 O\n0.079217 0.427018 0.915614 O\n0.579217 0.072982 0.084386 O\n0.920783 0.572982 0.415614 O\n0.565700 0.419970 0.083723 O\n0.934300 0.919970 0.416277 O\n0.434300 0.580030 0.583723 O\n0.065700 0.080030 0.916277 O\n0.434300 0.580030 0.916277 O\n0.065700 0.080030 0.583723 O\n0.565700 0.419970 0.416277 O\n0.934300 0.919970 0.083723 O\n0.850145 0.068124 0.327712 O\n0.649855 0.568124 0.172288 O\n0.149855 0.931876 0.827712 O\n0.350145 0.431876 0.672288 O\n0.149855 0.931876 0.672288 O\n0.350145 0.431876 0.827712 O\n0.850145 0.068124 0.172288 O\n0.649855 0.568124 0.327712 O\n0.833141 0.413569 0.170002 O\n0.666859 0.913569 0.329998 O\n0.166859 0.586431 0.670002 O\n0.333141 0.086431 0.829998 O\n0.166859 0.586431 0.829998 O\n0.333141 0.086431 0.670002 O\n0.833141 0.413569 0.329998 O\n0.666859 0.913569 0.170002 O\n0.846199 0.757043 0.009780 O\n0.653801 0.257043 0.490220 O\n0.153801 0.242957 0.509780 O\n0.346199 0.742957 0.990220 O\n0.153801 0.242957 0.990220 O\n0.346199 0.742957 0.509780 O\n0.846199 0.757043 0.490220 O\n0.653801 0.257043 0.009780 O\n0.817202 0.734905 0.163482 O\n0.682798 0.234905 0.336518 O\n0.182798 0.265095 0.663482 O\n0.317202 0.765095 0.836518 O\n0.182798 0.265095 0.836518 O\n0.317202 0.765095 0.663482 O\n0.817202 0.734905 0.336518 O\n0.682798 0.234905 0.163482 O\n0.605293 0.743824 0.074259 O\n0.894707 0.243824 0.425741 O\n0.394707 0.256176 0.574259 O\n0.105293 0.756176 0.925741 O\n0.394707 0.256176 0.925741 O\n0.105293 0.756176 0.574259 O\n0.605293 0.743824 0.425741 O\n0.894707 0.243824 0.074259 O\n0.407629 0.563944 0.250000 O\n0.092371 0.063944 0.250000 O\n0.592371 0.436056 0.750000 O\n0.907629 0.936056 0.750000 O\n0.417203 0.918182 0.250000 O\n0.082797 0.418182 0.250000 O\n0.582797 0.081818 0.750000 O\n0.917203 0.581818 0.750000 O\n0.825034 0.077434 0.666189 O\n0.674966 0.577434 0.833811 O\n0.174966 0.922566 0.166189 O\n0.325034 0.422566 0.333811 O\n0.174966 0.922566 0.333811 O\n0.325034 0.422566 0.166189 O\n0.825034 0.077434 0.833811 O\n0.674966 0.577434 0.666189 O\n0.837944 0.435980 0.831021 O\n0.662056 0.935980 0.668979 O\n0.162056 0.564020 0.331021 O\n0.337944 0.064020 0.168979 O\n0.162056 0.564020 0.168979 O\n0.337944 0.064020 0.331021 O\n0.837944 0.435980 0.668979 O\n0.662056 0.935980 0.831021 O\n0.938615 0.914925 0.250000 O\n0.561385 0.414925 0.250000 O\n0.061385 0.085075 0.750000 O\n0.438615 0.585075 0.750000 O\n0.920572 0.562965 0.250000 O\n0.579428 0.062965 0.250000 O\n0.079428 0.437035 0.750000 O\n0.420572 0.937035 0.750000 O\n0.592719 0.430409 0.589023 O\n0.907281 0.930409 0.910977 O\n0.407281 0.569591 0.089023 O\n0.092719 0.069591 0.410977 O\n0.407281 0.569591 0.410977 O\n0.092719 0.069591 0.089023 O\n0.592719 0.430409 0.910977 O\n0.907281 0.930409 0.589023 O\n0.578238 0.076568 0.917631 O\n0.921762 0.576568 0.582369 O\n0.421762 0.923432 0.417631 O\n0.078238 0.423432 0.082369 O\n0.421762 0.923432 0.082369 O\n0.078238 0.423432 0.417631 O\n0.578238 0.076568 0.582369 O\n0.921762 0.576568 0.917631 O\n",
"nsites": 200,
"nelements": 3,
"elements": [
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb",
"density": 6.50497859955559,
"density_atomic": 0.07858938897463581,
"volume": 2544.872820738543,
"volume_molar": 7.662791171392877,
"formula_full": "Mn56 Pb24 O120",
"formula_reduced": "Mn7(PbO5)3",
"formula_anonymous": "A3B7C15",
"energy": -1560.87446866,
"energy_per_atom": -7.8043723433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1385.02646866,
"band_gap": 0.0435999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 200.0000012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.832000Z",
"spacegroup": 62
},
{
"id": "mp-1208787",
"created_at": "2022-09-04T14:44:06.659883Z",
"structure_string": "Ti6 C140 Cl26\n1.0\n10.365653 -0.004700 0.163273\n2.536484 13.752245 0.925974\n-0.011381 0.016691 16.904443\nTi C Cl\n6 140 26\ndirect\n0.071832 0.770939 0.131318 Ti\n0.928168 0.229061 0.868682 Ti\n0.073657 0.784572 0.363122 Ti\n0.926343 0.215428 0.636878 Ti\n0.188724 0.343141 0.736919 Ti\n0.811276 0.656859 0.263082 Ti\n0.264366 0.053596 0.139269 C\n0.735634 0.946404 0.860731 C\n0.401232 0.217835 0.494611 C\n0.598768 0.782165 0.505389 C\n0.148623 0.217657 0.095519 C\n0.851377 0.782343 0.904481 C\n0.470166 0.187281 0.009859 C\n0.529834 0.812719 0.990141 C\n0.175486 0.436931 0.197579 C\n0.824514 0.563069 0.802421 C\n0.779682 0.197225 0.206292 C\n0.220318 0.802775 0.793708 C\n0.588574 0.285508 0.465071 C\n0.411426 0.714492 0.534929 C\n0.741887 0.303619 0.203549 C\n0.258113 0.696381 0.796451 C\n0.522872 0.464436 0.221819 C\n0.477128 0.535564 0.778181 C\n0.695845 0.048924 0.375861 C\n0.304155 0.951076 0.624139 C\n0.563133 0.431608 0.145739 C\n0.436867 0.568392 0.854261 C\n0.115193 0.157320 0.225691 C\n0.884807 0.842680 0.774309 C\n0.488634 0.015389 0.112036 C\n0.511366 0.984611 0.887964 C\n0.591580 0.141847 0.041522 C\n0.408420 0.858153 0.958478 C\n0.739207 0.295514 0.351668 C\n0.260793 0.704486 0.648332 C\n0.717199 0.135108 0.413457 C\n0.282801 0.864892 0.586543 C\n0.099625 0.298990 0.142918 C\n0.900375 0.701010 0.857082 C\n0.372350 0.389047 0.442002 C\n0.627650 0.610953 0.557998 C\n0.243464 0.380778 0.412324 C\n0.756536 0.619222 0.587677 C\n0.096744 0.314589 0.289817 C\n0.903256 0.685411 0.710183 C\n0.624100 0.179512 0.467461 C\n0.375900 0.820488 0.532539 C\n0.363008 0.061840 0.078902 C\n0.636992 0.938160 0.921098 C\n0.532135 0.021607 0.807864 C\n0.467865 0.978393 0.192135 C\n0.245297 0.394741 0.069775 C\n0.754703 0.605259 0.930225 C\n0.126479 0.258910 0.362838 C\n0.873521 0.741090 0.637162 C\n0.585420 0.008524 0.393808 C\n0.414580 0.991476 0.606192 C\n0.293535 0.316504 0.024128 C\n0.706465 0.683496 0.975872 C\n0.679936 0.199427 0.072136 C\n0.320064 0.800573 0.927864 C\n0.484640 0.022626 0.668300 C\n0.515360 0.977374 0.331700 C\n0.790720 0.144755 0.281680 C\n0.209280 0.855245 0.718320 C\n0.196392 0.293563 0.425260 C\n0.803608 0.706437 0.574740 C\n0.147232 0.385596 0.130387 C\n0.852768 0.614404 0.869613 C\n0.623795 0.998539 0.651471 C\n0.376205 0.001461 0.348529 C\n0.358784 0.047667 0.421212 C\n0.641216 0.952333 0.578788 C\n0.163246 0.154767 0.365385 C\n0.836754 0.845233 0.634615 C\n0.291623 0.477580 0.179140 C\n0.708377 0.522420 0.820860 C\n0.610147 0.429546 0.285371 C\n0.389853 0.570454 0.714629 C\n0.222853 0.434995 0.337224 C\n0.777147 0.565005 0.662776 C\n0.509051 0.140167 0.486316 C\n0.490949 0.859833 0.513684 C\n0.159195 0.130159 0.147422 C\n0.840805 0.869841 0.852578 C\n0.644780 0.342137 0.408542 C\n0.355220 0.657863 0.591458 C\n0.644378 0.300423 0.069544 C\n0.355622 0.699577 0.930456 C\n0.744370 0.147238 0.141658 C\n0.255630 0.852762 0.858342 C\n0.469314 0.428523 0.084457 C\n0.530686 0.571477 0.915543 C\n0.681425 0.015761 0.232824 C\n0.318575 0.984239 0.767176 C\n0.741828 0.055353 0.294783 C\n0.258172 0.944647 0.705217 C\n0.436667 0.024893 0.748180 C\n0.563333 0.975107 0.251820 C\n0.147296 0.405561 0.276366 C\n0.852704 0.594439 0.723634 C\n0.564870 0.424961 0.366504 C\n0.435130 0.575039 0.633496 C\n0.170953 0.103545 0.295127 C\n0.829047 0.896455 0.704873 C\n0.774954 0.194141 0.354658 C\n0.225046 0.805859 0.645342 C\n0.519323 0.347716 0.036268 C\n0.480677 0.652284 0.963732 C\n0.449363 0.309518 0.482203 C\n0.550637 0.690482 0.517797 C\n0.334946 0.451331 0.100995 C\n0.665054 0.548669 0.899005 C\n0.338673 0.476547 0.318679 C\n0.661327 0.523453 0.681321 C\n0.078586 0.261640 0.223036 C\n0.921414 0.738360 0.776964 C\n0.695775 0.057499 0.154817 C\n0.304225 0.942501 0.845183 C\n0.671762 0.352301 0.136724 C\n0.328238 0.647699 0.863276 C\n0.381801 0.488568 0.239125 C\n0.618199 0.511432 0.760875 C\n0.430616 0.448326 0.383048 C\n0.569384 0.551674 0.616952 C\n0.491586 0.041080 0.462006 C\n0.508414 0.958920 0.537994 C\n0.275736 0.211060 0.467144 C\n0.724264 0.788940 0.532856 C\n0.353489 0.146470 0.028801 C\n0.646511 0.853530 0.971199 C\n0.244476 0.225975 0.037476 C\n0.755524 0.774025 0.962524 C\n0.718410 0.349791 0.276547 C\n0.281590 0.650209 0.723453 C\n0.255564 0.124648 0.429488 C\n0.744436 0.875352 0.570512 C\n0.600938 0.054566 0.093685 C\n0.399062 0.945434 0.906315 C\n0.433195 0.292549 0.006934 C\n0.566805 0.707451 0.993066 C\n0.671373 0.997636 0.790962 C\n0.328627 0.002364 0.209038 C\n0.281727 0.023821 0.286141 C\n0.718273 0.976179 0.713859 C\n0.036826 0.915371 0.432829 Cl\n0.963174 0.084629 0.567171 Cl\n0.154447 0.448573 0.630622 Cl\n0.845553 0.551427 0.369378 Cl\n0.160492 0.454652 0.826804 Cl\n0.839508 0.545348 0.173196 Cl\n0.290636 0.764944 0.347356 Cl\n0.709364 0.235056 0.652644 Cl\n0.045339 0.889907 0.237227 Cl\n0.954661 0.110093 0.762773 Cl\n0.064914 0.658050 0.258933 Cl\n0.935086 0.341950 0.741067 Cl\n0.404547 0.302174 0.735225 Cl\n0.595453 0.697826 0.264775 Cl\n0.036129 0.891850 0.039689 Cl\n0.963871 0.108150 0.960311 Cl\n0.081025 0.666312 0.459181 Cl\n0.918975 0.333688 0.540819 Cl\n0.171728 0.216987 0.845459 Cl\n0.828272 0.783013 0.154541 Cl\n0.069268 0.646757 0.055651 Cl\n0.930732 0.353243 0.944349 Cl\n0.289178 0.750186 0.142798 Cl\n0.710822 0.249814 0.857202 Cl\n0.167794 0.208586 0.650614 Cl\n0.832206 0.791414 0.349386 Cl\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ti",
"C",
"Cl"
],
"chemical_system": "C-Cl-Ti",
"density": 1.9917477085735578,
"density_atomic": 0.0713746525985041,
"volume": 2409.8190847601386,
"volume_molar": 8.437366124744143,
"formula_full": "Ti6 C140 Cl26",
"formula_reduced": "Ti3C70Cl13",
"formula_anonymous": "A3B13C70",
"energy": -1401.7396379399995,
"energy_per_atom": -8.149649057790695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1385.77563794,
"band_gap": 0.6283999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.503000Z",
"spacegroup": 2
},
{
"id": "mp-705194",
"created_at": "2022-09-04T14:40:25.791195Z",
"structure_string": "Mn16 Sn8 C80 Br8 O80\n1.0\n12.605288 0.000000 0.000000\n0.000000 16.794212 0.000000\n0.000000 5.408401 16.542480\nMn Sn C Br O\n16 8 80 8 80\ndirect\n0.171748 0.605690 0.339526 Mn\n0.943418 0.918225 0.337223 Mn\n0.443418 0.081775 0.162777 Mn\n0.828252 0.394310 0.660474 Mn\n0.328252 0.605690 0.839526 Mn\n0.161609 0.812631 0.078039 Mn\n0.697877 0.705306 0.320439 Mn\n0.802123 0.705306 0.820439 Mn\n0.338391 0.812631 0.578039 Mn\n0.197877 0.294694 0.179561 Mn\n0.838391 0.187369 0.921961 Mn\n0.302123 0.294694 0.679561 Mn\n0.556582 0.918225 0.837223 Mn\n0.671748 0.394310 0.160474 Mn\n0.056582 0.081775 0.662777 Mn\n0.661609 0.187369 0.421961 Mn\n0.623380 0.800137 0.764957 Sn\n0.055091 0.714310 0.213041 Sn\n0.876620 0.800137 0.264957 Sn\n0.123380 0.199863 0.735043 Sn\n0.944909 0.285690 0.786959 Sn\n0.444909 0.714310 0.713041 Sn\n0.376620 0.199863 0.235043 Sn\n0.555091 0.285690 0.286959 Sn\n0.054534 0.606541 0.403905 C\n0.401763 0.909132 0.588989 C\n0.170392 0.291338 0.286224 C\n0.192052 0.088163 0.619689 C\n0.514947 0.997746 0.882279 C\n0.792805 0.290228 0.928545 C\n0.753913 0.465801 0.577687 C\n0.281650 0.613579 0.266092 C\n0.329608 0.291338 0.786224 C\n0.707195 0.290228 0.428545 C\n0.454567 0.802701 0.514717 C\n0.746087 0.465801 0.077687 C\n0.514677 0.829069 0.925844 C\n0.610853 0.479303 0.193949 C\n0.718350 0.386421 0.733908 C\n0.635802 0.810501 0.294983 C\n0.268864 0.812047 0.151077 C\n0.731136 0.187953 0.848923 C\n0.599274 0.999454 0.742129 C\n0.400726 0.000546 0.257871 C\n0.445466 0.606541 0.903905 C\n0.389147 0.520697 0.806051 C\n0.598237 0.090868 0.411011 C\n0.864198 0.810501 0.794983 C\n0.829608 0.708662 0.713776 C\n0.775782 0.300168 0.639248 C\n0.807948 0.911837 0.380311 C\n0.218350 0.613579 0.766092 C\n0.985323 0.829069 0.425844 C\n0.292805 0.709772 0.571455 C\n0.774416 0.606512 0.336131 C\n0.900726 0.999454 0.242129 C\n0.231136 0.812047 0.651077 C\n0.741637 0.126326 0.506572 C\n0.110853 0.520697 0.306051 C\n0.253913 0.534199 0.922313 C\n0.274416 0.393488 0.163869 C\n0.225584 0.393488 0.663869 C\n0.045433 0.802701 0.014717 C\n0.573537 0.085485 0.210904 C\n0.224218 0.699832 0.360752 C\n0.425061 0.349369 0.640253 C\n0.954567 0.197299 0.985283 C\n0.098237 0.909132 0.088989 C\n0.889147 0.479303 0.693949 C\n0.485053 0.002254 0.117721 C\n0.758363 0.126326 0.006572 C\n0.759392 0.708433 0.921744 C\n0.073537 0.914515 0.289096 C\n0.781650 0.386421 0.233908 C\n0.259392 0.291567 0.578256 C\n0.099274 0.000546 0.757871 C\n0.574939 0.650631 0.359747 C\n0.901763 0.090868 0.911011 C\n0.545433 0.197299 0.485283 C\n0.768864 0.187953 0.348923 C\n0.240608 0.291567 0.078256 C\n0.074939 0.349369 0.140253 C\n0.554534 0.393459 0.096095 C\n0.426463 0.914515 0.789096 C\n0.135802 0.189499 0.205017 C\n0.692052 0.911837 0.880311 C\n0.364198 0.189499 0.705017 C\n0.670392 0.708662 0.213776 C\n0.246087 0.534199 0.422313 C\n0.724218 0.300168 0.139248 C\n0.926463 0.085485 0.710904 C\n0.241637 0.873674 0.993428 C\n0.725584 0.606512 0.836131 C\n0.945466 0.393459 0.596095 C\n0.014677 0.170931 0.574156 C\n0.275782 0.699832 0.860752 C\n0.207195 0.709772 0.071455 C\n0.985053 0.997746 0.382279 C\n0.258363 0.873674 0.493428 C\n0.925061 0.650631 0.859747 C\n0.307948 0.088163 0.119689 C\n0.014947 0.002254 0.617721 C\n0.485323 0.170931 0.074156 C\n0.740608 0.708433 0.421744 C\n0.817732 0.882304 0.119062 Br\n0.938225 0.621358 0.152284 Br\n0.317732 0.117696 0.380938 Br\n0.438225 0.378642 0.347716 Br\n0.182268 0.117696 0.880938 Br\n0.561775 0.621358 0.652284 Br\n0.061775 0.378642 0.847716 Br\n0.682268 0.882304 0.619062 Br\n0.003912 0.617647 0.885616 O\n0.725396 0.909305 0.410051 O\n0.905902 0.875134 0.777174 O\n0.225396 0.090695 0.089949 O\n0.486178 0.775482 0.981767 O\n0.621005 0.053084 0.684433 O\n0.703634 0.087120 0.057856 O\n0.016754 0.393986 0.553828 O\n0.490246 0.049307 0.910083 O\n0.234512 0.646791 0.063919 O\n0.647340 0.382199 0.777069 O\n0.423667 0.466072 0.786794 O\n0.986178 0.224518 0.518233 O\n0.594098 0.875134 0.277174 O\n0.818115 0.543384 0.347165 O\n0.378995 0.946916 0.315567 O\n0.405902 0.124866 0.722826 O\n0.121005 0.946916 0.815567 O\n0.352660 0.617801 0.222931 O\n0.765488 0.353209 0.936081 O\n0.681885 0.543384 0.847165 O\n0.758778 0.243282 0.123323 O\n0.094098 0.124866 0.222826 O\n0.266782 0.290691 0.014862 O\n0.647698 0.710652 0.149028 O\n0.655713 0.085856 0.240662 O\n0.181885 0.456616 0.652835 O\n0.265488 0.646791 0.563919 O\n0.147340 0.617801 0.722931 O\n0.977596 0.797293 0.972093 O\n0.923667 0.533928 0.713206 O\n0.160953 0.810687 0.694572 O\n0.203634 0.912880 0.442144 O\n0.939013 0.028822 0.908645 O\n0.983246 0.606014 0.446172 O\n0.516754 0.606014 0.946172 O\n0.522404 0.797293 0.472093 O\n0.706228 0.510362 0.524806 O\n0.734512 0.353209 0.436081 O\n0.509754 0.950693 0.089917 O\n0.076333 0.466072 0.286794 O\n0.996088 0.382353 0.114384 O\n0.741222 0.243282 0.623323 O\n0.318115 0.456616 0.152835 O\n0.206228 0.489638 0.975194 O\n0.147698 0.289348 0.350972 O\n0.009754 0.049307 0.410083 O\n0.296366 0.912880 0.942144 O\n0.503912 0.382353 0.614384 O\n0.990246 0.950693 0.589917 O\n0.878995 0.053084 0.184433 O\n0.852660 0.382199 0.277069 O\n0.796366 0.087120 0.557856 O\n0.483246 0.393986 0.053828 O\n0.344287 0.914144 0.759338 O\n0.241222 0.756718 0.876677 O\n0.439013 0.971178 0.591355 O\n0.576333 0.533928 0.213206 O\n0.733218 0.709309 0.985138 O\n0.513822 0.224518 0.018233 O\n0.352302 0.289348 0.850972 O\n0.793772 0.510362 0.024806 O\n0.844287 0.085856 0.740662 O\n0.496088 0.617647 0.385616 O\n0.022404 0.202707 0.027907 O\n0.560987 0.028822 0.408645 O\n0.274604 0.090695 0.589949 O\n0.477596 0.202707 0.527907 O\n0.233218 0.290691 0.514862 O\n0.258778 0.756718 0.376677 O\n0.660953 0.189313 0.805428 O\n0.339047 0.810687 0.194572 O\n0.013822 0.775482 0.481767 O\n0.155713 0.914144 0.259338 O\n0.774604 0.909305 0.910051 O\n0.852302 0.710652 0.649028 O\n0.060987 0.971178 0.091355 O\n0.766782 0.709309 0.485138 O\n0.293772 0.489638 0.475194 O\n0.839047 0.189313 0.305428 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Mn",
"Sn",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Mn-O-Sn",
"density": 2.2327481895685652,
"density_atomic": 0.05482620764998812,
"volume": 3501.9748443250496,
"volume_molar": 10.98405492213778,
"formula_full": "Mn16 Sn8 C80 Br8 O80",
"formula_reduced": "Mn2SnC10BrO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1477.3976225600002,
"energy_per_atom": -7.694779284166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1391.47762256,
"band_gap": 2.9556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.299000Z",
"spacegroup": 14
}
]
}