HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=119",
"results": [
{
"id": "mp-1247661",
"created_at": "2022-09-04T14:41:00.279206Z",
"structure_string": "Ca32 Ti4 Mn28 O80\n1.0\n11.034405 -0.045242 -0.209710\n-0.058270 15.453449 -0.016838\n-0.206028 -0.006170 11.186111\nCa Ti Mn O\n32 4 28 80\ndirect\n0.995402 0.110719 0.523576 Ca\n0.982429 0.122601 0.022362 Ca\n0.993802 0.614115 0.518842 Ca\n0.987344 0.614455 0.018479 Ca\n0.542732 0.130377 0.476585 Ca\n0.546181 0.121925 0.981685 Ca\n0.545569 0.628847 0.479800 Ca\n0.549175 0.628306 0.976843 Ca\n0.517971 0.372111 0.996255 Ca\n0.516873 0.373074 0.482181 Ca\n0.526374 0.871791 0.984357 Ca\n0.517526 0.870990 0.475688 Ca\n0.960384 0.383753 0.009465 Ca\n0.958122 0.386834 0.511082 Ca\n0.956907 0.879215 0.007323 Ca\n0.953788 0.880465 0.515146 Ca\n0.246344 0.394416 0.259856 Ca\n0.238910 0.398589 0.756459 Ca\n0.243872 0.884968 0.279685 Ca\n0.237205 0.894001 0.750187 Ca\n0.757251 0.375953 0.255651 Ca\n0.765167 0.377926 0.764626 Ca\n0.743993 0.869986 0.253350 Ca\n0.747162 0.869243 0.753813 Ca\n0.226315 0.125769 0.239109 Ca\n0.223957 0.117114 0.736431 Ca\n0.225317 0.619483 0.249535 Ca\n0.225946 0.618324 0.741322 Ca\n0.773785 0.118431 0.252131 Ca\n0.776438 0.122296 0.752678 Ca\n0.780095 0.622323 0.255093 Ca\n0.783444 0.623340 0.755146 Ca\n0.992789 0.992276 0.268744 Ti\n0.243602 0.974923 0.025972 Ti\n0.262700 0.245925 0.946739 Ti\n0.994546 0.252993 0.278757 Ti\n0.991632 0.996532 0.758779 Mn\n0.995436 0.496578 0.261632 Mn\n0.997778 0.497242 0.760161 Mn\n0.502603 0.995841 0.228570 Mn\n0.502648 0.987209 0.723631 Mn\n0.505327 0.494983 0.233070 Mn\n0.505762 0.488724 0.732989 Mn\n0.242563 0.003370 0.512884 Mn\n0.236406 0.509827 0.023512 Mn\n0.244292 0.501605 0.516228 Mn\n0.749403 0.000234 0.995296 Mn\n0.740531 0.001960 0.498699 Mn\n0.744518 0.501112 0.998760 Mn\n0.743953 0.502296 0.500141 Mn\n0.270908 0.246626 0.457115 Mn\n0.273616 0.738303 0.951581 Mn\n0.271957 0.741325 0.463578 Mn\n0.754302 0.247011 0.003814 Mn\n0.753682 0.248978 0.504982 Mn\n0.758144 0.747785 0.003608 Mn\n0.755458 0.747971 0.503684 Mn\n0.993055 0.253875 0.765376 Mn\n0.997118 0.751565 0.268850 Mn\n0.001487 0.754980 0.766082 Mn\n0.513856 0.247881 0.247256 Mn\n0.504227 0.252353 0.756204 Mn\n0.507582 0.745304 0.245307 Mn\n0.507746 0.746169 0.746689 Mn\n0.593373 0.251398 0.093391 O\n0.557636 0.252756 0.592232 O\n0.592929 0.755480 0.091970 O\n0.588076 0.757466 0.591235 O\n0.397911 0.186439 0.345500 O\n0.390388 0.187930 0.874141 O\n0.398811 0.681197 0.353465 O\n0.400813 0.675734 0.849315 O\n0.934144 0.233827 0.423463 O\n0.903268 0.238190 0.919261 O\n0.906857 0.735200 0.422704 O\n0.910114 0.737020 0.921218 O\n0.162735 0.260203 0.296902 O\n0.172337 0.256755 0.803390 O\n0.166395 0.752304 0.308441 O\n0.174799 0.756150 0.793346 O\n0.663015 0.225881 0.351330 O\n0.656030 0.226396 0.856126 O\n0.658181 0.728801 0.353196 O\n0.659819 0.729172 0.853496 O\n0.865525 0.265838 0.154159 O\n0.855103 0.272964 0.653446 O\n0.859153 0.773690 0.152566 O\n0.859459 0.774469 0.652099 O\n0.346558 0.512977 0.162171 O\n0.350782 0.510787 0.662458 O\n0.352922 0.033828 0.127672 O\n0.346959 0.012912 0.656056 O\n0.847733 0.484357 0.142095 O\n0.849708 0.483494 0.643100 O\n0.864837 0.979329 0.156971 O\n0.838842 0.980365 0.643585 O\n0.162259 0.008957 0.356958 O\n0.196567 0.012069 0.878060 O\n0.157550 0.505598 0.367139 O\n0.160472 0.506884 0.869548 O\n0.638977 0.023795 0.347469 O\n0.624930 0.022042 0.834670 O\n0.633645 0.524124 0.348504 O\n0.634929 0.521523 0.842730 O\n0.893690 0.013902 0.400466 O\n0.896426 0.017022 0.899669 O\n0.887791 0.518214 0.397183 O\n0.889293 0.513660 0.894513 O\n0.097480 0.469527 0.125732 O\n0.099223 0.474074 0.625094 O\n0.109971 0.964015 0.117314 O\n0.095243 0.977407 0.622724 O\n0.591508 0.497798 0.083206 O\n0.589881 0.494719 0.584910 O\n0.600744 0.990882 0.082955 O\n0.584508 0.995025 0.575407 O\n0.978684 0.376178 0.300815 O\n0.993978 0.374220 0.800671 O\n0.002421 0.874322 0.306257 O\n0.008347 0.877600 0.805546 O\n0.473558 0.372441 0.273615 O\n0.458062 0.378167 0.796416 O\n0.460669 0.872099 0.274994 O\n0.463155 0.873236 0.783604 O\n0.002378 0.123976 0.233827 O\n0.002302 0.127924 0.730172 O\n0.999438 0.627286 0.227271 O\n0.001552 0.629837 0.728527 O\n0.181565 0.177367 0.044596 O\n0.211463 0.133928 0.531323 O\n0.205785 0.636448 0.040210 O\n0.212256 0.630729 0.535903 O\n0.757328 0.122582 0.040496 O\n0.753559 0.125662 0.541576 O\n0.757689 0.626621 0.038133 O\n0.752691 0.624982 0.542710 O\n0.299313 0.378219 0.486271 O\n0.298352 0.354781 0.004362 O\n0.295693 0.876703 0.490274 O\n0.304565 0.865374 0.006418 O\n0.741882 0.374673 0.465258 O\n0.741488 0.372813 0.973150 O\n0.740872 0.876176 0.463420 O\n0.746195 0.875080 0.963484 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.73794374770729,
"density_atomic": 0.07552106434010536,
"volume": 1906.7527882221461,
"volume_molar": 7.974120614719608,
"formula_full": "Ca32 Ti4 Mn28 O80",
"formula_reduced": "Ca8TiMn7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1132.9523685,
"energy_per_atom": -7.86772478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.2883685,
"band_gap": 0.1053000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.558000Z",
"spacegroup": 1
},
{
"id": "mp-1196734",
"created_at": "2022-09-04T14:41:02.912679Z",
"structure_string": "Cu8 H64 C16 S16 N32 Cl8\n1.0\n6.104664 0.000000 0.000000\n0.000000 8.459114 0.000000\n-2.144356 0.000000 36.677485\nCu H C S N Cl\n8 64 16 16 32 8\ndirect\n0.208809 0.169693 0.601399 Cu\n0.791191 0.669693 0.898601 Cu\n0.791191 0.830307 0.398601 Cu\n0.208809 0.330307 0.101399 Cu\n0.853926 0.237624 0.656155 Cu\n0.146074 0.737624 0.843845 Cu\n0.146074 0.762376 0.343845 Cu\n0.853926 0.262376 0.156155 Cu\n0.044817 0.439740 0.543282 H\n0.955183 0.939740 0.956718 H\n0.955183 0.560260 0.456718 H\n0.044817 0.060260 0.043282 H\n0.520957 0.513744 0.575554 H\n0.479043 0.013744 0.924446 H\n0.479043 0.486256 0.424446 H\n0.520957 0.986256 0.075554 H\n0.587520 0.202942 0.712933 H\n0.412480 0.702942 0.787067 H\n0.412480 0.797058 0.287067 H\n0.587520 0.297058 0.212933 H\n0.837302 0.022548 0.790326 H\n0.162698 0.522548 0.709674 H\n0.162698 0.977452 0.209674 H\n0.837302 0.477452 0.290326 H\n0.507665 0.973041 0.569174 H\n0.492335 0.473041 0.930826 H\n0.492335 0.026959 0.430826 H\n0.507665 0.526959 0.069174 H\n0.267077 0.763783 0.495719 H\n0.732923 0.263783 0.004281 H\n0.732923 0.236217 0.504281 H\n0.267077 0.736217 0.995719 H\n0.786747 0.527222 0.531982 H\n0.213253 0.027222 0.968018 H\n0.213253 0.472778 0.468018 H\n0.786747 0.972778 0.031982 H\n0.604499 0.485118 0.621874 H\n0.395501 0.985118 0.878126 H\n0.395501 0.514882 0.378126 H\n0.604499 0.014882 0.121874 H\n0.551024 0.112342 0.755391 H\n0.448976 0.612342 0.744609 H\n0.448976 0.887658 0.244609 H\n0.551024 0.387658 0.255391 H\n0.103594 0.023004 0.775338 H\n0.896406 0.523004 0.724662 H\n0.896406 0.976996 0.224662 H\n0.103594 0.476996 0.275338 H\n0.368301 0.718028 0.650179 H\n0.631699 0.218028 0.849821 H\n0.631699 0.281972 0.349821 H\n0.368301 0.781972 0.150179 H\n0.836212 0.937735 0.675318 H\n0.163788 0.437735 0.824682 H\n0.163788 0.062265 0.324682 H\n0.836212 0.562265 0.175318 H\n0.993369 0.805882 0.504483 H\n0.006631 0.305882 0.995517 H\n0.006631 0.194118 0.495517 H\n0.993369 0.694118 0.004483 H\n0.547021 0.856070 0.530493 H\n0.452979 0.356070 0.969507 H\n0.452979 0.143930 0.469507 H\n0.547021 0.643930 0.030493 H\n0.237211 0.869282 0.623156 H\n0.762789 0.369282 0.876844 H\n0.762789 0.130718 0.376844 H\n0.237211 0.630718 0.123156 H\n0.701469 0.750595 0.675999 H\n0.298531 0.250595 0.824001 H\n0.298531 0.249405 0.324001 H\n0.701469 0.749405 0.175999 H\n0.865638 0.115056 0.739367 C\n0.134362 0.615056 0.760633 C\n0.134362 0.884944 0.260633 C\n0.865638 0.384944 0.239367 C\n0.842310 0.456545 0.585437 C\n0.157690 0.956545 0.914563 C\n0.157690 0.543455 0.414563 C\n0.842310 0.043455 0.085437 C\n0.537264 0.924592 0.647635 C\n0.462736 0.424592 0.852365 C\n0.462736 0.075408 0.352365 C\n0.537264 0.575408 0.147635 C\n0.227825 0.894102 0.541682 C\n0.772175 0.394102 0.958318 C\n0.772175 0.105898 0.458318 C\n0.227825 0.605898 0.041682 C\n0.039415 0.391572 0.618746 S\n0.960585 0.891572 0.881254 S\n0.960585 0.608428 0.381254 S\n0.039415 0.108428 0.118746 S\n0.043873 0.152892 0.705739 S\n0.956127 0.652892 0.794261 S\n0.956127 0.847108 0.294261 S\n0.043873 0.347108 0.205739 S\n0.038939 0.978509 0.568970 S\n0.961061 0.478509 0.931030 S\n0.961061 0.021491 0.431030 S\n0.038939 0.521491 0.068970 S\n0.539508 0.118587 0.632065 S\n0.460492 0.618587 0.867935 S\n0.460492 0.881413 0.367935 S\n0.539508 0.381413 0.132065 S\n0.444506 0.902668 0.548761 N\n0.555494 0.402668 0.951239 N\n0.555494 0.097332 0.451239 N\n0.444506 0.597332 0.048761 N\n0.709733 0.864900 0.666698 N\n0.290267 0.364900 0.833302 N\n0.290267 0.135100 0.333302 N\n0.709733 0.635100 0.166698 N\n0.650256 0.142659 0.735044 N\n0.349744 0.642659 0.764956 N\n0.349744 0.857341 0.264956 N\n0.650256 0.357341 0.235044 N\n0.363544 0.831610 0.640583 N\n0.636456 0.331610 0.859417 N\n0.636456 0.168390 0.359417 N\n0.363544 0.668390 0.140583 N\n0.156020 0.813229 0.512103 N\n0.843980 0.313229 0.987897 N\n0.843980 0.186771 0.487897 N\n0.156020 0.686771 0.012103 N\n0.643227 0.495990 0.595242 N\n0.356773 0.995990 0.904758 N\n0.356773 0.504010 0.404758 N\n0.643227 0.004010 0.095242 N\n0.893555 0.474964 0.551104 N\n0.106445 0.974964 0.948896 N\n0.106445 0.525036 0.448896 N\n0.893555 0.025036 0.051104 N\n0.943338 0.055223 0.771192 N\n0.056662 0.555223 0.728808 N\n0.056662 0.944777 0.228808 N\n0.943338 0.444777 0.271192 N\n0.555119 0.502496 0.685394 Cl\n0.444881 0.002496 0.814606 Cl\n0.444881 0.497504 0.314606 Cl\n0.555119 0.997504 0.185394 Cl\n0.343907 0.323539 0.520713 Cl\n0.656093 0.823539 0.979287 Cl\n0.656093 0.676461 0.479287 Cl\n0.343907 0.176461 0.020713 Cl\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.7621501954849386,
"density_atomic": 0.07602847873565369,
"volume": 1894.0271118757892,
"volume_molar": 7.920901299286298,
"formula_full": "Cu8 H64 C16 S16 N32 Cl8",
"formula_reduced": "CuH8C2S2N4Cl",
"formula_anonymous": "ABC2D2E4F8",
"energy": -811.7858004499999,
"energy_per_atom": -5.637401392013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -787.27380045,
"band_gap": 2.7072,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0492681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.805000Z",
"spacegroup": 14
},
{
"id": "mp-1076092",
"created_at": "2022-09-04T14:41:14.221428Z",
"structure_string": "Sr28 Ca4 Mn8 Fe24 O80\n1.0\n0.020827 -0.012678 11.174037\n11.398426 0.005628 0.021619\n-5.701988 15.773821 -5.615495\nSr Ca Mn Fe O\n28 4 8 24 80\ndirect\n0.307210 0.059812 0.608627 Sr\n0.307044 0.559287 0.607931 Sr\n0.806217 0.061079 0.608687 Sr\n0.805966 0.564628 0.109413 Sr\n0.807228 0.559483 0.608177 Sr\n0.196009 0.435101 0.389721 Sr\n0.198999 0.441091 0.892801 Sr\n0.196333 0.937043 0.389300 Sr\n0.199086 0.940818 0.893117 Sr\n0.696576 0.436361 0.390522 Sr\n0.699839 0.440628 0.892059 Sr\n0.698274 0.938020 0.390901 Sr\n0.700381 0.938763 0.893900 Sr\n0.057200 0.294792 0.110321 Sr\n0.057036 0.298242 0.607886 Sr\n0.056976 0.798551 0.608207 Sr\n0.556153 0.294920 0.109864 Sr\n0.557841 0.298465 0.608551 Sr\n0.556263 0.797110 0.109472 Sr\n0.556411 0.796114 0.607165 Sr\n0.445353 0.200406 0.387299 Sr\n0.448352 0.201067 0.892018 Sr\n0.445381 0.703061 0.389324 Sr\n0.448986 0.702227 0.892879 Sr\n0.946000 0.202355 0.388578 Sr\n0.948375 0.202276 0.892523 Sr\n0.946307 0.704002 0.389801 Sr\n0.950109 0.702662 0.893250 Sr\n0.303026 0.064396 0.106248 Ca\n0.302234 0.565661 0.104148 Ca\n0.803347 0.065755 0.105707 Ca\n0.055658 0.789320 0.106081 Ca\n0.112424 0.095913 0.750694 Mn\n0.111486 0.597303 0.750692 Mn\n0.611877 0.597651 0.750731 Mn\n0.361224 0.403998 0.750554 Mn\n0.354506 0.901286 0.246441 Mn\n0.361424 0.900640 0.750638 Mn\n0.862187 0.403972 0.750686 Mn\n0.861302 0.904589 0.750752 Mn\n0.007194 0.001775 0.005366 Fe\n0.004376 0.000643 0.500228 Fe\n0.006568 0.502053 0.003016 Fe\n0.003930 0.499995 0.499837 Fe\n0.506175 0.001742 0.003208 Fe\n0.503315 0.001184 0.498993 Fe\n0.504554 0.501079 0.002014 Fe\n0.503728 0.499354 0.499576 Fe\n0.255404 0.251264 0.002562 Fe\n0.254100 0.249589 0.500231 Fe\n0.255111 0.753006 0.003769 Fe\n0.253989 0.750127 0.499989 Fe\n0.755583 0.250826 0.001814 Fe\n0.753827 0.250019 0.499876 Fe\n0.757492 0.752859 0.004178 Fe\n0.753569 0.750225 0.500054 Fe\n0.104286 0.082923 0.245843 Fe\n0.108929 0.592677 0.249123 Fe\n0.606540 0.089229 0.247624 Fe\n0.610431 0.088445 0.750405 Fe\n0.603529 0.590164 0.248018 Fe\n0.356357 0.409395 0.247489 Fe\n0.857347 0.407390 0.249296 Fe\n0.857779 0.911331 0.247720 Fe\n0.123685 0.121907 0.491476 O\n0.127092 0.122638 0.994993 O\n0.123498 0.621518 0.491225 O\n0.126565 0.623930 0.995724 O\n0.623964 0.122536 0.491336 O\n0.627044 0.122598 0.993363 O\n0.623280 0.622015 0.491400 O\n0.625087 0.623963 0.993666 O\n0.137403 0.383223 0.013564 O\n0.131557 0.376747 0.506107 O\n0.134547 0.880602 0.013564 O\n0.131419 0.877119 0.506214 O\n0.632195 0.377303 0.008497 O\n0.631365 0.377342 0.506276 O\n0.636707 0.882092 0.011667 O\n0.630196 0.877756 0.505776 O\n0.374352 0.121346 0.493183 O\n0.375976 0.121258 0.995210 O\n0.373604 0.619640 0.490961 O\n0.374756 0.621183 0.995818 O\n0.873810 0.120108 0.491292 O\n0.874866 0.119993 0.994769 O\n0.873348 0.620110 0.491311 O\n0.878368 0.623359 0.995309 O\n0.382151 0.384502 0.012703 O\n0.380623 0.378451 0.505036 O\n0.382256 0.884594 0.011781 O\n0.382866 0.880444 0.507658 O\n0.884278 0.381497 0.010927 O\n0.881380 0.379139 0.506086 O\n0.886553 0.883496 0.014799 O\n0.880970 0.879127 0.505838 O\n0.088610 0.096594 0.139918 O\n0.075696 0.085885 0.635408 O\n0.086332 0.603701 0.141186 O\n0.075409 0.585817 0.635721 O\n0.589174 0.094981 0.139332 O\n0.583980 0.095344 0.640671 O\n0.583710 0.596634 0.139805 O\n0.575166 0.585593 0.635578 O\n0.441446 0.406320 0.357630 O\n0.439176 0.414395 0.865727 O\n0.435087 0.917287 0.361762 O\n0.440341 0.913636 0.866029 O\n0.940853 0.404573 0.359317 O\n0.942013 0.414929 0.865948 O\n0.941250 0.907008 0.357869 O\n0.939632 0.914087 0.865652 O\n0.332764 0.284014 0.142006 O\n0.325331 0.300270 0.635856 O\n0.325649 0.790040 0.136074 O\n0.324824 0.798669 0.635257 O\n0.831603 0.287067 0.141079 O\n0.826619 0.300528 0.635844 O\n0.834940 0.792692 0.140161 O\n0.824441 0.800480 0.635749 O\n0.188704 0.197735 0.356040 O\n0.190932 0.202072 0.866402 O\n0.191946 0.705072 0.359496 O\n0.190008 0.701119 0.865903 O\n0.687910 0.203135 0.357943 O\n0.694383 0.205432 0.860463 O\n0.685945 0.703996 0.357915 O\n0.691616 0.701669 0.865726 O\n0.432903 0.052083 0.240473 O\n0.441695 0.059568 0.750624 O\n0.426427 0.560566 0.240839 O\n0.441994 0.562229 0.750872 O\n0.927629 0.062218 0.241541 O\n0.940046 0.059742 0.750739 O\n0.937501 0.557320 0.248544 O\n0.942159 0.562387 0.750794 O\n0.185899 0.440569 0.249237 O\n0.191663 0.438789 0.750463 O\n0.173067 0.925532 0.241832 O\n0.190348 0.936515 0.750735 O\n0.685753 0.440623 0.249596 O\n0.693013 0.440758 0.750526 O\n0.686228 0.938719 0.249734 O\n0.683714 0.933928 0.750559 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.690298681677042,
"density_atomic": 0.07169186034628793,
"volume": 2008.5962242358808,
"volume_molar": 8.400034161356249,
"formula_full": "Sr28 Ca4 Mn8 Fe24 O80",
"formula_reduced": "Sr7CaMn2(Fe3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1073.62430806,
"energy_per_atom": -7.4557243615277775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.17630806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.6879784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.529000Z",
"spacegroup": 1
},
{
"id": "mp-554617",
"created_at": "2022-09-04T14:40:16.602642Z",
"structure_string": "Rb24 U20 V8 O92\n1.0\n14.556212 0.000000 0.000000\n0.000000 7.241065 0.000000\n0.000000 0.128304 25.237451\nRb U V O\n24 20 8 92\ndirect\n0.625233 0.498603 0.745450 Rb\n0.403441 0.008812 0.166911 Rb\n0.903441 0.491188 0.333089 Rb\n0.557009 0.015510 0.653820 Rb\n0.531967 0.505476 0.919025 Rb\n0.442991 0.984490 0.346180 Rb\n0.031967 0.994524 0.580975 Rb\n0.596559 0.991188 0.833089 Rb\n0.942991 0.515510 0.153820 Rb\n0.056105 0.996865 0.923603 Rb\n0.443895 0.496865 0.423603 Rb\n0.943895 0.003135 0.076397 Rb\n0.000000 0.500000 0.500000 Rb\n0.057009 0.484490 0.846180 Rb\n0.968033 0.005476 0.419025 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.874767 0.998603 0.245450 Rb\n0.096559 0.508812 0.666911 Rb\n0.374767 0.501397 0.254550 Rb\n0.468033 0.494524 0.080975 Rb\n0.500000 0.000000 0.000000 Rb\n0.556105 0.503135 0.576397 Rb\n0.125233 0.001397 0.754550 Rb\n0.270303 0.674722 0.543349 U\n0.226405 0.166757 0.462970 U\n0.273595 0.666757 0.962970 U\n0.812906 0.323052 0.619340 U\n0.770303 0.825278 0.956651 U\n0.830629 0.815163 0.680052 U\n0.801537 0.318859 0.896134 U\n0.229697 0.174722 0.043349 U\n0.698463 0.818859 0.396134 U\n0.687094 0.823052 0.119340 U\n0.187094 0.676948 0.380660 U\n0.729697 0.325278 0.456651 U\n0.330629 0.684837 0.819948 U\n0.726405 0.333243 0.037030 U\n0.312906 0.176948 0.880660 U\n0.773595 0.833243 0.537030 U\n0.198463 0.681141 0.103866 U\n0.669371 0.315163 0.180052 U\n0.301537 0.181141 0.603866 U\n0.169371 0.184837 0.319948 U\n0.139082 0.175095 0.165163 V\n0.387630 0.186344 0.756456 V\n0.360918 0.675095 0.665163 V\n0.612370 0.813656 0.243544 V\n0.860918 0.824905 0.834837 V\n0.112370 0.686344 0.256456 V\n0.639082 0.324905 0.334837 V\n0.887630 0.313656 0.743544 V\n0.458842 0.686547 0.823768 O\n0.605578 0.329618 0.476925 O\n0.192375 0.362750 0.395540 O\n0.541158 0.313453 0.176232 O\n0.846131 0.495852 0.701985 O\n0.394422 0.670382 0.523075 O\n0.653869 0.995852 0.201985 O\n0.189857 0.181958 0.858329 O\n0.313079 0.694393 0.727490 O\n0.813079 0.805607 0.772510 O\n0.847633 0.129271 0.704628 O\n0.316083 0.494641 0.892957 O\n0.737400 0.640587 0.469712 O\n0.225828 0.686325 0.462684 O\n0.652367 0.629271 0.204628 O\n0.810143 0.818042 0.141671 O\n0.061122 0.667897 0.396114 O\n0.689857 0.318042 0.641671 O\n0.816083 0.005359 0.607043 O\n0.650238 0.843731 0.559073 O\n0.331576 0.864461 0.623943 O\n0.024044 0.150567 0.169788 O\n0.648727 0.823831 0.931564 O\n0.795972 0.309363 0.187075 O\n0.686921 0.305607 0.272510 O\n0.691855 0.500899 0.374590 O\n0.807625 0.637250 0.604460 O\n0.995997 0.684220 0.252633 O\n0.681033 0.328438 0.871292 O\n0.318967 0.671562 0.128708 O\n0.181033 0.171562 0.628708 O\n0.425389 0.197028 0.584980 O\n0.204028 0.690637 0.812925 O\n0.152367 0.870729 0.295372 O\n0.735883 0.007224 0.466199 O\n0.764117 0.507224 0.966199 O\n0.004003 0.315780 0.747367 O\n0.262600 0.359413 0.530288 O\n0.041158 0.186547 0.323768 O\n0.074611 0.697028 0.084980 O\n0.351273 0.176169 0.068436 O\n0.105578 0.170382 0.023075 O\n0.308145 0.499101 0.625410 O\n0.346131 0.004148 0.798015 O\n0.925389 0.302972 0.915020 O\n0.975956 0.849433 0.830212 O\n0.725828 0.813675 0.037316 O\n0.658884 0.820074 0.306757 O\n0.341116 0.179926 0.693243 O\n0.849762 0.343731 0.059073 O\n0.683917 0.505359 0.107043 O\n0.274172 0.186325 0.962684 O\n0.704028 0.809363 0.687075 O\n0.938878 0.332103 0.603886 O\n0.841116 0.320074 0.806757 O\n0.186921 0.194393 0.227490 O\n0.153869 0.504148 0.298015 O\n0.396938 0.668999 0.985501 O\n0.958842 0.813453 0.676232 O\n0.524044 0.349433 0.330212 O\n0.894422 0.829618 0.976925 O\n0.692375 0.137250 0.104460 O\n0.191855 0.999101 0.125410 O\n0.561122 0.832103 0.103886 O\n0.504003 0.184220 0.752633 O\n0.762600 0.140587 0.969712 O\n0.438878 0.167897 0.896114 O\n0.808145 0.000899 0.874590 O\n0.349762 0.156269 0.440927 O\n0.495997 0.815780 0.247367 O\n0.295972 0.190637 0.312925 O\n0.574611 0.802972 0.415020 O\n0.774172 0.313675 0.537316 O\n0.310143 0.681958 0.358329 O\n0.168424 0.364461 0.123943 O\n0.347633 0.370729 0.795372 O\n0.158884 0.679926 0.193243 O\n0.896938 0.831001 0.514499 O\n0.183917 0.994641 0.392957 O\n0.307625 0.862750 0.895540 O\n0.148727 0.676169 0.568436 O\n0.237400 0.859413 0.030288 O\n0.851273 0.323831 0.431564 O\n0.264117 0.992776 0.533801 O\n0.831576 0.635539 0.876057 O\n0.475956 0.650567 0.669788 O\n0.668424 0.135539 0.376057 O\n0.150238 0.656269 0.940927 O\n0.235883 0.492776 0.033801 O\n0.103062 0.168999 0.485501 O\n0.818967 0.828438 0.371292 O\n0.603062 0.331001 0.014499 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"U",
"V",
"O"
],
"chemical_system": "O-Rb-U-V",
"density": 5.425460950528131,
"density_atomic": 0.05413350971653756,
"volume": 2660.089854768988,
"volume_molar": 11.124608013657502,
"formula_full": "Rb24 U20 V8 O92",
"formula_reduced": "Rb6U5V2O23",
"formula_anonymous": "A2B5C6D23",
"energy": -1225.3494200700002,
"energy_per_atom": -8.509370972708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.54542007,
"band_gap": 1.5258999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.974000Z",
"spacegroup": 14
},
{
"id": "mp-1076898",
"created_at": "2022-09-04T14:40:19.492909Z",
"structure_string": "Ba8 Sr24 Co16 Cu16 O80\n1.0\n0.027211 0.001083 11.145170\n11.098791 0.002830 0.028866\n-5.557212 16.085139 -5.586587\nBa Sr Co Cu O\n8 24 16 16 80\ndirect\n0.308342 0.056186 0.118959 Ba\n0.309576 0.557076 0.118815 Ba\n0.808365 0.059374 0.120171 Ba\n0.807037 0.556819 0.120020 Ba\n0.183246 0.939704 0.874084 Ba\n0.057744 0.811255 0.118640 Ba\n0.556425 0.313153 0.118842 Ba\n0.932989 0.685028 0.874449 Ba\n0.302704 0.058658 0.614582 Sr\n0.306557 0.559653 0.612435 Sr\n0.806168 0.055831 0.613643 Sr\n0.804701 0.557427 0.611175 Sr\n0.191980 0.445251 0.387964 Sr\n0.191255 0.439388 0.884122 Sr\n0.190163 0.946231 0.387199 Sr\n0.691391 0.443715 0.387174 Sr\n0.688739 0.442349 0.884548 Sr\n0.690940 0.944573 0.387749 Sr\n0.690432 0.942095 0.884140 Sr\n0.056745 0.308150 0.112336 Sr\n0.050357 0.306634 0.614338 Sr\n0.054477 0.804435 0.611760 Sr\n0.558418 0.306504 0.614775 Sr\n0.558533 0.805930 0.111775 Sr\n0.557130 0.803196 0.612811 Sr\n0.437667 0.196431 0.390031 Sr\n0.437283 0.197178 0.883837 Sr\n0.444720 0.694695 0.389580 Sr\n0.444486 0.691083 0.883762 Sr\n0.945570 0.194007 0.390310 Sr\n0.939810 0.193094 0.883446 Sr\n0.941162 0.695976 0.389844 Sr\n0.990171 0.998893 0.990297 Co\n0.998550 0.000728 0.501041 Co\n0.993850 0.493494 0.990666 Co\n0.000013 0.498821 0.499366 Co\n0.492871 0.993603 0.987874 Co\n0.498096 -0.000025 0.500000 Co\n0.491672 0.495938 0.988397 Co\n0.499032 0.499130 0.499582 Co\n0.243350 0.246151 0.989422 Co\n0.249603 0.252093 0.502599 Co\n0.246315 0.743331 0.988221 Co\n0.251138 0.751996 0.499996 Co\n0.739898 0.245119 0.986887 Co\n0.747279 0.248696 0.498326 Co\n0.740699 0.744443 0.990312 Co\n0.749490 0.749912 0.499541 Co\n0.120502 0.112636 0.256209 Cu\n0.114522 0.105636 0.744963 Cu\n0.122057 0.604533 0.255371 Cu\n0.119396 0.593817 0.745946 Cu\n0.621762 0.105008 0.256013 Cu\n0.613245 0.102409 0.748114 Cu\n0.621718 0.612818 0.257515 Cu\n0.611510 0.600478 0.747474 Cu\n0.367916 0.396320 0.255636 Cu\n0.365235 0.396392 0.746973 Cu\n0.376269 0.898761 0.257136 Cu\n0.369520 0.898699 0.746214 Cu\n0.876406 0.398345 0.258091 Cu\n0.863459 0.388928 0.745578 Cu\n0.867380 0.896082 0.255860 Cu\n0.859659 0.901841 0.747982 Cu\n0.112593 0.116248 0.496140 O\n0.108810 0.117296 0.994436 O\n0.114590 0.616341 0.495710 O\n0.112585 0.609886 0.993578 O\n0.611394 0.115434 0.495540 O\n0.608464 0.115233 0.990956 O\n0.615285 0.614625 0.496112 O\n0.613086 0.618579 0.992906 O\n0.126517 0.361916 0.997892 O\n0.134763 0.369947 0.507299 O\n0.133008 0.861481 0.998141 O\n0.135084 0.869419 0.505250 O\n0.626243 0.367844 0.996810 O\n0.632802 0.367370 0.503703 O\n0.631422 0.867439 0.999367 O\n0.635179 0.868737 0.506823 O\n0.362298 0.130539 0.496411 O\n0.359705 0.128430 0.991872 O\n0.365988 0.631225 0.496250 O\n0.366205 0.627366 0.993517 O\n0.861647 0.128540 0.495749 O\n0.860618 0.134373 0.994708 O\n0.864552 0.629215 0.496331 O\n0.859331 0.628915 0.991947 O\n0.375098 0.380650 0.996576 O\n0.384396 0.388218 0.506700 O\n0.385329 0.879467 0.997912 O\n0.384790 0.888295 0.506521 O\n0.878852 0.382957 0.996726 O\n0.885017 0.387409 0.506825 O\n0.879822 0.885998 0.999718 O\n0.884614 0.885382 0.505982 O\n0.072058 0.094028 0.144988 O\n0.066177 0.088511 0.632851 O\n0.071340 0.577125 0.142294 O\n0.081779 0.589265 0.637091 O\n0.572306 0.081613 0.144165 O\n0.576371 0.088313 0.637479 O\n0.573392 0.594038 0.146939 O\n0.578472 0.583884 0.636337 O\n0.437004 0.412082 0.367481 O\n0.437435 0.415620 0.859383 O\n0.439609 0.909634 0.367949 O\n0.437655 0.912044 0.858519 O\n0.942052 0.409239 0.368797 O\n0.938127 0.410048 0.858660 O\n0.935405 0.912022 0.367613 O\n0.924687 0.925729 0.862375 O\n0.320166 0.310637 0.143376 O\n0.327266 0.299278 0.635898 O\n0.337584 0.812772 0.145696 O\n0.331754 0.800036 0.635679 O\n0.834225 0.314425 0.146333 O\n0.816298 0.293066 0.634226 O\n0.820672 0.810124 0.143570 O\n0.827914 0.800090 0.638098 O\n0.188065 0.206834 0.368067 O\n0.187215 0.198445 0.858666 O\n0.196261 0.705672 0.365474 O\n0.190260 0.685606 0.859376 O\n0.696970 0.204340 0.366448 O\n0.687569 0.198475 0.860606 O\n0.690133 0.706864 0.369307 O\n0.675275 0.698016 0.860530 O\n0.474679 0.047449 0.266624 O\n0.454310 0.054507 0.749034 O\n0.476949 0.535728 0.262929 O\n0.449994 0.547818 0.746178 O\n0.977572 0.035035 0.263617 O\n0.957055 0.046517 0.749238 O\n0.976038 0.545556 0.266311 O\n0.960498 0.521559 0.734382 O\n0.210972 0.453168 0.253347 O\n0.204922 0.439316 0.747596 O\n0.226922 0.974886 0.260346 O\n0.210748 0.961768 0.735083 O\n0.727483 0.475230 0.261644 O\n0.708011 0.454861 0.750540 O\n0.710254 0.953421 0.252981 O\n0.696316 0.944425 0.746557 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.374931660619467,
"density_atomic": 0.07236445242639336,
"volume": 1989.9273078376689,
"volume_molar": 8.32195996525437,
"formula_full": "Ba8 Sr24 Co16 Cu16 O80",
"formula_reduced": "BaSr3Co2(CuO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -915.55150746,
"energy_per_atom": -6.357996579583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -834.38350746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9993737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.656000Z",
"spacegroup": 1
},
{
"id": "mp-683955",
"created_at": "2022-09-04T14:39:48.371271Z",
"structure_string": "K16 Ta16 P16 S96\n1.0\n18.059858 0.000000 0.000000\n0.000000 14.224876 0.000000\n0.000000 5.039536 15.273864\nK Ta P S\n16 16 16 96\ndirect\n0.322842 0.658865 0.515684 K\n0.124002 0.051650 0.463143 K\n0.016225 0.484562 0.368121 K\n0.375998 0.551650 0.963143 K\n0.927958 0.343137 0.959640 K\n0.677158 0.341135 0.484316 K\n0.427958 0.156863 0.540360 K\n0.516225 0.015438 0.131879 K\n0.875998 0.948350 0.536857 K\n0.983775 0.515438 0.631879 K\n0.572042 0.843137 0.459640 K\n0.624002 0.448350 0.036857 K\n0.822842 0.841135 0.984316 K\n0.177158 0.158865 0.015684 K\n0.483775 0.984562 0.868121 K\n0.072042 0.656863 0.040360 K\n0.217646 0.359931 0.298895 Ta\n0.717646 0.140069 0.201105 Ta\n0.882974 0.248484 0.250269 Ta\n0.382142 0.327069 0.826933 Ta\n0.715860 0.208050 0.772973 Ta\n0.782354 0.640069 0.701105 Ta\n0.617026 0.748484 0.750269 Ta\n0.617858 0.672931 0.173067 Ta\n0.784140 0.708050 0.272973 Ta\n0.382974 0.251516 0.249731 Ta\n0.215860 0.291950 0.727027 Ta\n0.117026 0.751516 0.749731 Ta\n0.284140 0.791950 0.227027 Ta\n0.282354 0.859931 0.798895 Ta\n0.882142 0.172931 0.673067 Ta\n0.117858 0.827069 0.326933 Ta\n0.790939 0.664617 0.488741 P\n0.290939 0.835383 0.011259 P\n0.549350 0.280621 0.690775 P\n0.108525 0.750253 0.543234 P\n0.891475 0.249747 0.456766 P\n0.052035 0.305436 0.164498 P\n0.947965 0.694564 0.835502 P\n0.709061 0.164617 0.988741 P\n0.608525 0.749747 0.956766 P\n0.450650 0.719379 0.309225 P\n0.447965 0.805436 0.664498 P\n0.209061 0.335383 0.511259 P\n0.049350 0.219379 0.809225 P\n0.950650 0.780621 0.190775 P\n0.552035 0.194564 0.335502 P\n0.391475 0.250253 0.043234 P\n0.754395 0.283180 0.893584 S\n0.038516 0.947556 0.318229 S\n0.384097 0.839883 0.312816 S\n0.975835 0.385863 0.213415 S\n0.975133 0.874126 0.074288 S\n0.215873 0.909013 0.917511 S\n0.157372 0.928770 0.730291 S\n0.445104 0.195727 0.955959 S\n0.689573 0.666039 0.038867 S\n0.219629 0.862690 0.657908 S\n0.745605 0.783180 0.393584 S\n0.520210 0.688613 0.669188 S\n0.461484 0.447556 0.818229 S\n0.953699 0.286261 0.742417 S\n0.475835 0.114137 0.286585 S\n0.617683 0.328299 0.773648 S\n0.228635 0.940986 0.261710 S\n0.310427 0.333961 0.961133 S\n0.479790 0.311387 0.330812 S\n0.884097 0.660117 0.187184 S\n0.115903 0.339883 0.812816 S\n0.842628 0.071230 0.269709 S\n0.787649 0.317705 0.671524 S\n0.979790 0.188613 0.169188 S\n0.652473 0.855875 0.850233 S\n0.953867 0.164910 0.400980 S\n0.117683 0.171701 0.726352 S\n0.284127 0.409013 0.417511 S\n0.592169 0.124968 0.453458 S\n0.024165 0.614137 0.786585 S\n0.666046 0.599921 0.327572 S\n0.254395 0.216820 0.606416 S\n0.054896 0.695727 0.455959 S\n0.166046 0.900079 0.172428 S\n0.712351 0.817705 0.171524 S\n0.846345 0.505694 0.769779 S\n0.867919 0.764265 0.742486 S\n0.635766 0.211051 0.067296 S\n0.882317 0.828299 0.273648 S\n0.205317 0.682702 0.852382 S\n0.834703 0.578154 0.420982 S\n0.153655 0.494306 0.230221 S\n0.546301 0.786261 0.242417 S\n0.287649 0.182295 0.828476 S\n0.794683 0.317298 0.147618 S\n0.212351 0.682295 0.328476 S\n0.280371 0.362690 0.157908 S\n0.833954 0.099921 0.827572 S\n0.715873 0.590987 0.582489 S\n0.524867 0.374126 0.574288 S\n0.346345 0.994306 0.730221 S\n0.364234 0.788949 0.932704 S\n0.864234 0.711051 0.567296 S\n0.271365 0.440986 0.761710 S\n0.347527 0.144125 0.149767 S\n0.665297 0.078154 0.920982 S\n0.020210 0.811387 0.830812 S\n0.657372 0.571230 0.769709 S\n0.546133 0.664910 0.900980 S\n0.554896 0.804273 0.044041 S\n0.407831 0.875032 0.546542 S\n0.367919 0.735735 0.757514 S\n0.653655 0.005694 0.269779 S\n0.719629 0.637310 0.842092 S\n0.632081 0.264265 0.242486 S\n0.382317 0.671701 0.226352 S\n0.333954 0.400079 0.672428 S\n0.538516 0.552444 0.181771 S\n0.334703 0.921846 0.079018 S\n0.961484 0.052444 0.681771 S\n0.810427 0.166039 0.538867 S\n0.135766 0.288949 0.432704 S\n0.152473 0.644125 0.649767 S\n0.847527 0.355875 0.350233 S\n0.945104 0.304273 0.544041 S\n0.524165 0.885863 0.713415 S\n0.245605 0.716820 0.106416 S\n0.189573 0.833961 0.461133 S\n0.165297 0.421846 0.579018 S\n0.728635 0.559014 0.238290 S\n0.771365 0.059014 0.738290 S\n0.046301 0.713739 0.257583 S\n0.024867 0.125874 0.925712 S\n0.294683 0.182702 0.352382 S\n0.784127 0.090987 0.082489 S\n0.092169 0.375032 0.046542 S\n0.475133 0.625874 0.425712 S\n0.453699 0.213739 0.757583 S\n0.615903 0.160117 0.687184 S\n0.046133 0.835090 0.599020 S\n0.907831 0.624968 0.953458 S\n0.453867 0.335090 0.099020 S\n0.342628 0.428770 0.230291 S\n0.705317 0.817298 0.647618 S\n0.132081 0.235735 0.257514 S\n0.780371 0.137310 0.342092 S\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Ta",
"P",
"S"
],
"chemical_system": "K-P-S-Ta",
"density": 3.0023600097405927,
"density_atomic": 0.03669870608672774,
"volume": 3923.8440630493587,
"volume_molar": 16.409681436092743,
"formula_full": "K16 Ta16 P16 S96",
"formula_reduced": "KTaPS6",
"formula_anonymous": "ABCD6",
"energy": -846.61380761,
"energy_per_atom": -5.879262552847222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -798.3258076099999,
"band_gap": 1.5714,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.301000Z",
"spacegroup": 14
},
{
"id": "mp-1205247",
"created_at": "2022-09-04T14:39:58.842436Z",
"structure_string": "Mo24 S24 F96\n1.0\n0.000000 -8.745967 0.000000\n-11.593790 0.000000 0.000000\n0.000000 0.000000 -29.125810\nMo S F\n24 24 96\ndirect\n0.459281 0.100154 0.910594 Mo\n0.540719 0.899846 0.410594 Mo\n0.459281 0.399846 0.410594 Mo\n0.540719 0.600154 0.910594 Mo\n0.379687 0.239133 0.045201 Mo\n0.620313 0.760867 0.545201 Mo\n0.379687 0.260867 0.545201 Mo\n0.620313 0.739133 0.045201 Mo\n0.123367 0.509697 0.979001 Mo\n0.876633 0.490303 0.479001 Mo\n0.123367 0.990303 0.479001 Mo\n0.876633 0.009697 0.979001 Mo\n0.051847 0.920593 0.794605 Mo\n0.948153 0.079407 0.294605 Mo\n0.051847 0.579407 0.294605 Mo\n0.948153 0.420593 0.794605 Mo\n0.914001 0.052959 0.660597 Mo\n0.085999 0.947041 0.160597 Mo\n0.914001 0.447041 0.160597 Mo\n0.085999 0.552959 0.660597 Mo\n0.562988 0.267220 0.726241 Mo\n0.437012 0.732780 0.226241 Mo\n0.562988 0.232780 0.226241 Mo\n0.437012 0.767220 0.726241 Mo\n0.543881 0.005491 0.855303 S\n0.456119 0.994509 0.355303 S\n0.543881 0.494509 0.355303 S\n0.456119 0.505491 0.855303 S\n0.467928 0.084917 0.071164 S\n0.532072 0.915083 0.571164 S\n0.467928 0.415083 0.571164 S\n0.532072 0.584917 0.071164 S\n0.921965 0.431499 0.002314 S\n0.078035 0.568501 0.502314 S\n0.921965 0.068501 0.502314 S\n0.078035 0.931499 0.002314 S\n0.117386 0.824095 0.851947 S\n0.882614 0.175905 0.351947 S\n0.117386 0.675905 0.351947 S\n0.882614 0.324095 0.851947 S\n0.087981 0.962574 0.626937 S\n0.912019 0.037426 0.126937 S\n0.087981 0.537426 0.126937 S\n0.912019 0.462574 0.626937 S\n0.357421 0.184999 0.710567 S\n0.642579 0.815001 0.210567 S\n0.357421 0.315001 0.210567 S\n0.642579 0.684999 0.710567 S\n0.634183 0.092538 0.952619 F\n0.365817 0.907462 0.452619 F\n0.634183 0.407462 0.452619 F\n0.365817 0.592538 0.952619 F\n0.371379 0.983240 0.947351 F\n0.628621 0.016760 0.447351 F\n0.371379 0.516760 0.447351 F\n0.628621 0.483241 0.947351 F\n0.263438 0.141562 0.889941 F\n0.736562 0.858438 0.389941 F\n0.263438 0.358438 0.389941 F\n0.736562 0.641562 0.889941 F\n0.528475 0.251262 0.897911 F\n0.471525 0.748738 0.397911 F\n0.528475 0.248738 0.397911 F\n0.471525 0.751262 0.897911 F\n0.363262 0.203077 0.980130 F\n0.636738 0.796923 0.480130 F\n0.363262 0.296923 0.480130 F\n0.636738 0.703077 0.980130 F\n0.558122 0.321644 0.029928 F\n0.441878 0.678356 0.529928 F\n0.558122 0.178356 0.529928 F\n0.441878 0.821644 0.029928 F\n0.362955 0.329501 0.099077 F\n0.637045 0.670499 0.599077 F\n0.362955 0.170499 0.599077 F\n0.637045 0.829501 0.099077 F\n0.166280 0.212280 0.048042 F\n0.833720 0.787720 0.548042 F\n0.166280 0.287720 0.548042 F\n0.833720 0.712280 0.048042 F\n0.273897 0.418809 0.013187 F\n0.726103 0.581191 0.513187 F\n0.273897 0.081191 0.513187 F\n0.726103 0.918809 0.013187 F\n0.161241 0.624439 0.023681 F\n0.838759 0.375561 0.523681 F\n0.161241 0.875561 0.523681 F\n0.838759 0.124439 0.023681 F\n0.047252 0.624669 0.939582 F\n0.952748 0.375331 0.439582 F\n0.047252 0.875331 0.439582 F\n0.952748 0.124669 0.939582 F\n0.173032 0.417527 0.927690 F\n0.826968 0.582473 0.427690 F\n0.173032 0.082473 0.427690 F\n0.826968 0.917527 0.927690 F\n0.896616 0.828000 0.769034 F\n0.103384 0.172000 0.269034 F\n0.896616 0.672000 0.269034 F\n0.103384 0.328000 0.769034 F\n0.186253 0.856597 0.747384 F\n0.813747 0.143403 0.247384 F\n0.186253 0.643403 0.247384 F\n0.813747 0.356597 0.747384 F\n0.191793 0.044775 0.795083 F\n0.808207 0.955225 0.295083 F\n0.191793 0.455225 0.295083 F\n0.808207 0.544775 0.795083 F\n0.902814 0.019548 0.819610 F\n0.097186 0.980452 0.319610 F\n0.902814 0.480452 0.319610 F\n0.097186 0.519548 0.819610 F\n0.972746 0.029239 0.724369 F\n0.027254 0.970761 0.224369 F\n0.972746 0.470761 0.224369 F\n0.027254 0.529239 0.724369 F\n0.765511 0.936721 0.669206 F\n0.234489 0.063279 0.169206 F\n0.765511 0.563279 0.169206 F\n0.234489 0.436721 0.669206 F\n0.798384 0.109134 0.610664 F\n0.201616 0.890866 0.110664 F\n0.798384 0.390866 0.110664 F\n0.201616 0.609134 0.610664 F\n0.999687 0.201624 0.667135 F\n0.000313 0.798376 0.167135 F\n0.999687 0.298376 0.167135 F\n0.000313 0.701624 0.667135 F\n0.709171 0.155064 0.702833 F\n0.290829 0.844936 0.202833 F\n0.709171 0.344936 0.202833 F\n0.290829 0.655064 0.702833 F\n0.606171 0.208879 0.785467 F\n0.393829 0.791121 0.285467 F\n0.606171 0.291121 0.285467 F\n0.393829 0.708879 0.785467 F\n0.493117 0.405271 0.753202 F\n0.506883 0.594729 0.253202 F\n0.493117 0.094729 0.253202 F\n0.506883 0.905271 0.753202 F\n0.607355 0.352301 0.672244 F\n0.392645 0.647699 0.172244 F\n0.607355 0.147699 0.172244 F\n0.392645 0.852301 0.672244 F\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Mo",
"S",
"F"
],
"chemical_system": "F-Mo-S",
"density": 2.752810253679139,
"density_atomic": 0.04875859873187143,
"volume": 2953.32523380893,
"volume_molar": 12.35093074170645,
"formula_full": "Mo24 S24 F96",
"formula_reduced": "MoSF4",
"formula_anonymous": "ABC4",
"energy": -848.04517581,
"energy_per_atom": -5.889202609791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -714.77317581,
"band_gap": 2.8508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.846000Z",
"spacegroup": 29
},
{
"id": "mp-1214607",
"created_at": "2022-09-04T14:39:49.079813Z",
"structure_string": "C64 Cl80\n1.0\n10.065057 0.000000 0.000000\n-0.000000 16.686246 0.000000\n0.000000 0.000000 18.809136\nC Cl\n64 80\ndirect\n0.164235 0.034875 0.336269 C\n0.835765 0.965125 0.663731 C\n0.335765 0.965125 0.836269 C\n0.835765 0.534875 0.163731 C\n0.664235 0.034875 0.163731 C\n0.164235 0.465125 0.836269 C\n0.664235 0.465125 0.663731 C\n0.335765 0.534875 0.336269 C\n0.071420 0.141694 0.248669 C\n0.928580 0.858306 0.751331 C\n0.428580 0.858306 0.748669 C\n0.928580 0.641694 0.251331 C\n0.571420 0.141694 0.251331 C\n0.071420 0.358306 0.748669 C\n0.571420 0.358306 0.751331 C\n0.428580 0.641694 0.248669 C\n0.156661 0.054824 0.131411 C\n0.843339 0.945176 0.868589 C\n0.343339 0.945176 0.631411 C\n0.843339 0.554824 0.368589 C\n0.656661 0.054824 0.368589 C\n0.156661 0.445176 0.631411 C\n0.656661 0.445176 0.868589 C\n0.343339 0.554824 0.131411 C\n0.135808 0.138352 0.122610 C\n0.864192 0.861648 0.877390 C\n0.364192 0.861648 0.622610 C\n0.864192 0.638352 0.377390 C\n0.635808 0.138352 0.377390 C\n0.135808 0.361648 0.622610 C\n0.635808 0.361648 0.877390 C\n0.364192 0.638352 0.122610 C\n0.132628 0.066206 0.261120 C\n0.867372 0.933794 0.738880 C\n0.367372 0.933794 0.761120 C\n0.867372 0.566206 0.238880 C\n0.632628 0.066206 0.238880 C\n0.132628 0.433794 0.761120 C\n0.632628 0.433794 0.738880 C\n0.367372 0.566206 0.261120 C\n0.154286 0.019381 0.199407 C\n0.845714 0.980619 0.800593 C\n0.345714 0.980619 0.699407 C\n0.845714 0.519381 0.300593 C\n0.654286 0.019381 0.300593 C\n0.154286 0.480619 0.699407 C\n0.654286 0.480619 0.800593 C\n0.345714 0.519381 0.199407 C\n0.072243 0.176947 0.180464 C\n0.927757 0.823053 0.819536 C\n0.427757 0.823053 0.680464 C\n0.927757 0.676947 0.319536 C\n0.572243 0.176947 0.319536 C\n0.072243 0.323053 0.680464 C\n0.572243 0.323053 0.819536 C\n0.427757 0.676947 0.180464 C\n0.172219 0.181859 0.053144 C\n0.827781 0.818141 0.946856 C\n0.327781 0.818141 0.553144 C\n0.827781 0.681859 0.446856 C\n0.672219 0.181859 0.446856 C\n0.172219 0.318141 0.553144 C\n0.672219 0.318141 0.946856 C\n0.327781 0.681859 0.053144 C\n0.477394 0.482389 0.371076 Cl\n0.522606 0.517611 0.628924 Cl\n0.022606 0.517611 0.871076 Cl\n0.522606 0.982389 0.128924 Cl\n0.977394 0.482389 0.128924 Cl\n0.477394 0.017611 0.871076 Cl\n0.977394 0.017611 0.628924 Cl\n0.022606 0.982389 0.371076 Cl\n0.036573 0.323762 0.492106 Cl\n0.963427 0.676238 0.507894 Cl\n0.463427 0.676238 0.992106 Cl\n0.963427 0.823762 0.007894 Cl\n0.536573 0.323762 0.007894 Cl\n0.036573 0.176238 0.992106 Cl\n0.536573 0.176238 0.507894 Cl\n0.463427 0.823762 0.492106 Cl\n0.193421 0.469790 0.338289 Cl\n0.806579 0.530210 0.661711 Cl\n0.306579 0.530210 0.838289 Cl\n0.806579 0.969790 0.161711 Cl\n0.693421 0.469790 0.161711 Cl\n0.193421 0.030210 0.838289 Cl\n0.693421 0.030210 0.661711 Cl\n0.306579 0.969790 0.338289 Cl\n0.482225 0.263423 0.331209 Cl\n0.517775 0.736577 0.668791 Cl\n0.017775 0.736577 0.831209 Cl\n0.517775 0.763423 0.168791 Cl\n0.982225 0.263423 0.168791 Cl\n0.482225 0.236577 0.831209 Cl\n0.982225 0.236577 0.668791 Cl\n0.017775 0.763423 0.331209 Cl\n0.319421 0.142744 0.012578 Cl\n0.680579 0.857256 0.987422 Cl\n0.180579 0.857256 0.512578 Cl\n0.680579 0.642744 0.487422 Cl\n0.819421 0.142744 0.487422 Cl\n0.319421 0.357256 0.512578 Cl\n0.819421 0.357256 0.987422 Cl\n0.180579 0.642744 0.012578 Cl\n0.327555 0.492846 0.059125 Cl\n0.672445 0.507154 0.940875 Cl\n0.172445 0.507154 0.559125 Cl\n0.672445 0.992846 0.440875 Cl\n0.827555 0.492846 0.440875 Cl\n0.327555 0.007154 0.559125 Cl\n0.827555 0.007154 0.940875 Cl\n0.172445 0.992846 0.059125 Cl\n0.213461 0.285599 0.067727 Cl\n0.786539 0.714401 0.932273 Cl\n0.286539 0.714401 0.567727 Cl\n0.786539 0.785599 0.432273 Cl\n0.713461 0.285599 0.432273 Cl\n0.213461 0.214401 0.567727 Cl\n0.713461 0.214401 0.932273 Cl\n0.286539 0.785599 0.067727 Cl\n0.209287 0.113312 0.396583 Cl\n0.790713 0.886688 0.603417 Cl\n0.290713 0.886688 0.896583 Cl\n0.790713 0.613312 0.103417 Cl\n0.709287 0.113312 0.103417 Cl\n0.209287 0.386688 0.896583 Cl\n0.709287 0.386688 0.603417 Cl\n0.290713 0.613312 0.396583 Cl\n0.481238 0.188946 0.186140 Cl\n0.518762 0.811054 0.813860 Cl\n0.018762 0.811054 0.686140 Cl\n0.518762 0.688946 0.313860 Cl\n0.981238 0.188946 0.313860 Cl\n0.481238 0.311054 0.686140 Cl\n0.981238 0.311054 0.813860 Cl\n0.018762 0.688946 0.186140 Cl\n0.336381 0.416668 0.204151 Cl\n0.663619 0.583332 0.795849 Cl\n0.163619 0.583332 0.704151 Cl\n0.663619 0.916668 0.295849 Cl\n0.836381 0.416668 0.295849 Cl\n0.336381 0.083332 0.704151 Cl\n0.836381 0.083332 0.795849 Cl\n0.163619 0.916668 0.204151 Cl\n",
"nsites": 144,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8949666877847637,
"density_atomic": 0.045584664711852095,
"volume": 3158.9570946774943,
"volume_molar": 13.210891860380915,
"formula_full": "C64 Cl80",
"formula_reduced": "C4Cl5",
"formula_anonymous": "A4B5",
"energy": -781.41942117,
"energy_per_atom": -5.426523758125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -732.29942117,
"band_gap": 2.4157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.326000Z",
"spacegroup": 61
},
{
"id": "mp-1202301",
"created_at": "2022-09-04T14:40:07.413009Z",
"structure_string": "P4 H72 Pt4 C24 S12 Cl4 F24\n1.0\n25.112824 0.000000 0.000000\n0.000000 8.747135 0.000000\n0.000000 2.113189 8.564123\nP H Pt C S Cl F\n4 72 4 24 12 4 24\ndirect\n0.337890 0.985719 0.024295 P\n0.837890 0.514281 0.975705 P\n0.662110 0.014281 0.975705 P\n0.162110 0.485719 0.024295 P\n0.489420 0.046186 0.659241 H\n0.989420 0.453814 0.340759 H\n0.510580 0.953814 0.340759 H\n0.010580 0.546186 0.659241 H\n0.527707 0.064689 0.825985 H\n0.027707 0.435311 0.174015 H\n0.472293 0.935311 0.174015 H\n0.972293 0.564689 0.825985 H\n0.455582 0.058081 0.836320 H\n0.955582 0.441919 0.163680 H\n0.544418 0.941919 0.163680 H\n0.044418 0.558081 0.836320 H\n0.502813 0.490968 0.845896 H\n0.002813 0.009032 0.154104 H\n0.497187 0.509032 0.154104 H\n0.997187 0.990968 0.845896 H\n0.463758 0.324606 0.949001 H\n0.963758 0.175394 0.050999 H\n0.536242 0.675394 0.050999 H\n0.036242 0.824606 0.949001 H\n0.534693 0.305897 0.927278 H\n0.034693 0.194103 0.072722 H\n0.465307 0.694103 0.072722 H\n0.965307 0.805897 0.927278 H\n0.362742 0.588616 0.177948 H\n0.862742 0.911384 0.822052 H\n0.637258 0.411384 0.822052 H\n0.137258 0.088616 0.177948 H\n0.369879 0.380392 0.188262 H\n0.869879 0.119608 0.811738 H\n0.630121 0.619608 0.811738 H\n0.130121 0.880392 0.188262 H\n0.304975 0.472685 0.162200 H\n0.804975 0.027315 0.837800 H\n0.695025 0.527315 0.837800 H\n0.195025 0.972685 0.162200 H\n0.421896 0.781611 0.558895 H\n0.921896 0.718389 0.441105 H\n0.578104 0.218389 0.441105 H\n0.078104 0.281611 0.558895 H\n0.354813 0.750026 0.502672 H\n0.854813 0.749974 0.497328 H\n0.645187 0.249974 0.497328 H\n0.145187 0.250026 0.502672 H\n0.367214 0.813828 0.679489 H\n0.867214 0.686172 0.320511 H\n0.632786 0.186172 0.320511 H\n0.132786 0.313828 0.679489 H\n0.316060 0.392566 0.856462 H\n0.816060 0.107434 0.143538 H\n0.683940 0.607434 0.143538 H\n0.183940 0.892566 0.856462 H\n0.308961 0.600102 0.843808 H\n0.808961 0.899898 0.156192 H\n0.691039 0.399898 0.156192 H\n0.191039 0.100102 0.843808 H\n0.292954 0.522732 0.678397 H\n0.792954 0.977268 0.321603 H\n0.707046 0.477268 0.321603 H\n0.207046 0.022732 0.678397 H\n0.291124 0.201952 0.573945 H\n0.791124 0.298048 0.426055 H\n0.708876 0.798048 0.426055 H\n0.208876 0.701952 0.573945 H\n0.265392 0.262620 0.376160 H\n0.765392 0.237380 0.623840 H\n0.734608 0.737380 0.623840 H\n0.234608 0.762620 0.376160 H\n0.328015 0.160326 0.413517 H\n0.828015 0.339674 0.586483 H\n0.671985 0.839674 0.586483 H\n0.171985 0.660326 0.413517 H\n0.412287 0.382058 0.560532 Pt\n0.912287 0.117942 0.439468 Pt\n0.587713 0.617942 0.439468 Pt\n0.087713 0.882058 0.560532 Pt\n0.490200 0.096174 0.761675 C\n0.990200 0.403826 0.238325 C\n0.509800 0.903826 0.238325 C\n0.009800 0.596174 0.761675 C\n0.498174 0.363098 0.872769 C\n0.998174 0.136902 0.127231 C\n0.501826 0.636902 0.127231 C\n0.001826 0.863098 0.872769 C\n0.344537 0.472178 0.215515 C\n0.844537 0.027822 0.784485 C\n0.655463 0.527822 0.784485 C\n0.155463 0.972178 0.215515 C\n0.381952 0.742394 0.601411 C\n0.881952 0.757606 0.398589 C\n0.618048 0.257606 0.398589 C\n0.118048 0.242394 0.601411 C\n0.319223 0.510687 0.779890 C\n0.819223 0.989313 0.220110 C\n0.680777 0.489313 0.220110 C\n0.180777 0.010687 0.779890 C\n0.301228 0.243445 0.450145 C\n0.801228 0.256555 0.549855 C\n0.698772 0.756555 0.549855 C\n0.198772 0.743445 0.450145 C\n0.492538 0.307615 0.689663 S\n0.992538 0.192385 0.310337 S\n0.507462 0.692385 0.310337 S\n0.007462 0.807615 0.689663 S\n0.387855 0.543366 0.719985 S\n0.887855 0.956634 0.280015 S\n0.612145 0.456634 0.280015 S\n0.112145 0.043366 0.719985 S\n0.333093 0.433299 0.422815 S\n0.833093 0.066701 0.577185 S\n0.666907 0.566701 0.577185 S\n0.166907 0.933299 0.422815 S\n0.443161 0.228818 0.394517 Cl\n0.943161 0.271182 0.605483 Cl\n0.556839 0.771182 0.605483 Cl\n0.056839 0.728818 0.394517 Cl\n0.383579 0.869231 0.975685 F\n0.883579 0.630769 0.024315 F\n0.616421 0.130769 0.024315 F\n0.116421 0.369231 0.975685 F\n0.384331 0.119011 0.022614 F\n0.884331 0.380989 0.977386 F\n0.615669 0.880989 0.977386 F\n0.115669 0.619011 0.022614 F\n0.292513 0.852125 0.024252 F\n0.792513 0.647875 0.975748 F\n0.707487 0.147875 0.975748 F\n0.207487 0.352125 0.024252 F\n0.293367 0.101577 0.072398 F\n0.793367 0.398423 0.927602 F\n0.706633 0.898423 0.927602 F\n0.206633 0.601577 0.072398 F\n0.326413 0.063171 0.837870 F\n0.826413 0.436829 0.162130 F\n0.673587 0.936829 0.162130 F\n0.173587 0.563171 0.837870 F\n0.350274 0.907296 0.209720 F\n0.850274 0.592704 0.790280 F\n0.649726 0.092704 0.790280 F\n0.149726 0.407296 0.209720 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-P-Pt-S",
"density": 1.983930225415507,
"density_atomic": 0.07654524434133768,
"volume": 1881.2403205333278,
"volume_molar": 7.867426398360569,
"formula_full": "P4 H72 Pt4 C24 S12 Cl4 F24",
"formula_reduced": "PH18PtC6S3ClF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -734.8966062100001,
"energy_per_atom": -5.103448654236112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.31660621,
"band_gap": 3.2089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.019434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.124000Z",
"spacegroup": 14
},
{
"id": "mp-1100247",
"created_at": "2022-09-04T14:40:08.751837Z",
"structure_string": "K20 Na12 Ta20 Nb12 O80\n1.0\n-0.005441 -0.018900 11.459687\n11.456509 -0.027884 -0.005735\n-5.763755 15.877305 -5.752392\nK Na Ta Nb O\n20 12 20 12 80\ndirect\n0.306568 0.056842 0.120218 K\n0.310394 0.557882 0.120581 K\n0.809209 0.059082 0.122360 K\n0.807724 0.559160 0.121061 K\n0.815230 0.572949 0.627631 K\n0.189537 0.941949 0.380047 K\n0.186405 0.925563 0.874727 K\n0.692046 0.443291 0.381924 K\n0.682239 0.422750 0.877704 K\n0.687337 0.938106 0.378761 K\n0.689103 0.924492 0.880797 K\n0.061276 0.310739 0.121954 K\n0.059035 0.810724 0.120872 K\n0.559398 0.313639 0.122373 K\n0.558117 0.809398 0.122511 K\n0.439524 0.187149 0.381342 K\n0.442669 0.689181 0.381277 K\n0.442253 0.705051 0.889753 K\n0.940218 0.690358 0.382006 K\n0.934781 0.693030 0.873017 K\n0.298854 0.076181 0.606672 Na\n0.301338 0.567342 0.601257 Na\n0.802338 0.066763 0.602268 Na\n0.195780 0.433463 0.383270 Na\n0.194660 0.427351 0.892261 Na\n0.049072 0.283819 0.606040 Na\n0.058113 0.798687 0.612738 Na\n0.552843 0.291859 0.609232 Na\n0.552048 0.787592 0.608420 Na\n0.441189 0.209621 0.895186 Na\n0.942023 0.193467 0.381707 Na\n0.946026 0.209475 0.898048 Na\n0.996986 0.998750 0.998658 Ta\n0.001278 0.000410 0.501689 Ta\n0.997429 0.497402 0.997624 Ta\n0.005542 0.503288 0.505919 Ta\n0.498902 0.000734 0.000920 Ta\n0.502153 0.001882 0.504222 Ta\n0.496635 0.499211 0.998089 Ta\n0.502651 0.499734 0.502725 Ta\n0.247124 0.246402 0.998307 Ta\n0.251570 0.254688 0.503635 Ta\n0.246254 0.746092 0.997554 Ta\n0.253799 0.752464 0.502870 Ta\n0.747849 0.246927 0.000270 Ta\n0.753894 0.251704 0.502312 Ta\n0.748722 0.746465 0.000050 Ta\n0.753571 0.754580 0.505249 Ta\n0.120188 0.118007 0.252430 Ta\n0.131113 0.616183 0.251032 Ta\n0.623954 0.112193 0.251925 Ta\n0.879527 0.388944 0.254100 Ta\n0.087504 0.088567 0.747015 Nb\n0.145762 0.562806 0.748872 Nb\n0.586055 0.075470 0.747540 Nb\n0.622729 0.618162 0.251671 Nb\n0.588763 0.577790 0.745708 Nb\n0.379230 0.379492 0.251523 Nb\n0.351237 0.427046 0.747271 Nb\n0.366680 0.877923 0.250397 Nb\n0.376344 0.928245 0.746798 Nb\n0.864096 0.388625 0.747957 Nb\n0.875935 0.877754 0.251282 Nb\n0.870757 0.933574 0.748911 Nb\n0.125822 0.128747 0.502922 O\n0.117133 0.120496 0.991516 O\n0.129870 0.628224 0.503733 O\n0.118309 0.617075 0.989701 O\n0.627773 0.126838 0.504163 O\n0.619713 0.122302 0.995716 O\n0.627790 0.628893 0.505703 O\n0.620737 0.620232 0.995617 O\n0.122026 0.372080 0.997476 O\n0.130765 0.381253 0.509235 O\n0.118800 0.871411 0.993965 O\n0.136196 0.883921 0.517407 O\n0.618718 0.368198 0.995084 O\n0.632603 0.378565 0.512461 O\n0.622975 0.874810 0.000122 O\n0.632510 0.884730 0.515402 O\n0.375889 0.129375 0.504632 O\n0.369805 0.119606 0.988814 O\n0.374560 0.624387 0.500438 O\n0.367435 0.618745 0.993243 O\n0.874837 0.123571 0.494934 O\n0.869786 0.121992 0.994294 O\n0.882527 0.629208 0.506717 O\n0.870686 0.617615 0.992554 O\n0.368290 0.369559 0.992100 O\n0.379001 0.380870 0.510283 O\n0.372531 0.876431 0.998844 O\n0.381539 0.881030 0.511960 O\n0.871921 0.369882 0.998724 O\n0.883805 0.378517 0.509332 O\n0.872377 0.870997 0.995933 O\n0.881340 0.882238 0.512117 O\n0.059472 0.067521 0.124366 O\n0.056767 0.088735 0.633965 O\n0.063457 0.567802 0.126131 O\n0.084387 0.579827 0.636717 O\n0.559427 0.068982 0.124983 O\n0.560991 0.089220 0.638328 O\n0.558025 0.562558 0.120784 O\n0.564425 0.577618 0.633030 O\n0.440005 0.429830 0.380434 O\n0.430489 0.435007 0.863970 O\n0.438393 0.934293 0.381664 O\n0.438272 0.926246 0.860645 O\n0.943142 0.430709 0.377711 O\n0.933664 0.413904 0.868840 O\n0.943902 0.928330 0.380872 O\n0.926483 0.935579 0.864580 O\n0.309502 0.302663 0.120049 O\n0.315018 0.309439 0.633030 O\n0.305007 0.805250 0.120615 O\n0.337724 0.801878 0.637749 O\n0.812496 0.307432 0.126386 O\n0.828772 0.290013 0.628925 O\n0.811500 0.804844 0.121432 O\n0.824828 0.813589 0.635984 O\n0.186653 0.201192 0.377860 O\n0.174880 0.188155 0.863312 O\n0.187906 0.697660 0.377833 O\n0.193093 0.685176 0.862452 O\n0.685949 0.197179 0.375860 O\n0.675765 0.176193 0.864584 O\n0.691094 0.698058 0.382236 O\n0.673348 0.675427 0.864213 O\n0.495134 0.008881 0.250654 O\n0.412334 0.101679 0.748829 O\n0.501294 0.498503 0.251663 O\n0.414587 0.584410 0.737258 O\n0.993770 0.017062 0.254619 O\n0.914702 0.103394 0.749113 O\n0.000091 0.505701 0.252955 O\n0.979734 0.511577 0.749221 O\n0.250984 0.506291 0.253205 O\n0.176075 0.390310 0.747939 O\n0.248306 0.013716 0.251717 O\n0.202016 0.957385 0.736923 O\n0.751053 0.493537 0.252653 O\n0.702077 0.442875 0.737619 O\n0.752769 0.011128 0.252793 O\n0.682589 0.932975 0.735620 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.641711372101421,
"density_atomic": 0.06918385639836841,
"volume": 2081.4104257333074,
"volume_molar": 8.704546224373267,
"formula_full": "K20 Na12 Ta20 Nb12 O80",
"formula_reduced": "K5Na3Ta5Nb3O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1171.8434806,
"energy_per_atom": -8.137801948611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1116.8834806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3491055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.821000Z",
"spacegroup": 1
},
{
"id": "mp-1076203",
"created_at": "2022-09-04T14:46:25.608050Z",
"structure_string": "La20 Sm12 Cr24 Fe8 O80\n1.0\n-0.019493 -0.007018 11.034268\n11.477545 0.023219 -0.020190\n-5.696034 16.019286 -5.516786\nLa Sm Cr Fe O\n20 12 24 8 80\ndirect\n0.309636 0.062311 0.613876 La\n0.305590 0.564264 0.612928 La\n0.812343 0.062087 0.613990 La\n0.804004 0.566071 0.616372 La\n0.186708 0.435105 0.380953 La\n0.189018 0.435037 0.884606 La\n0.191932 0.935347 0.380216 La\n0.690793 0.434612 0.382072 La\n0.688959 0.936549 0.379637 La\n0.050450 0.309508 0.120031 La\n0.055129 0.302881 0.616910 La\n0.057099 0.807777 0.618470 La\n0.554957 0.301348 0.614676 La\n0.438865 0.191769 0.378299 La\n0.436543 0.195707 0.884387 La\n0.435392 0.693869 0.380797 La\n0.439842 0.697219 0.887137 La\n0.939283 0.198953 0.382220 La\n0.941500 0.192305 0.882892 La\n0.946549 0.690274 0.382172 La\n0.304787 0.059977 0.112910 Sm\n0.303829 0.565874 0.115073 Sm\n0.800516 0.062312 0.110135 Sm\n0.803629 0.561781 0.118003 Sm\n0.188390 0.939739 0.884562 Sm\n0.701556 0.436324 0.892461 Sm\n0.694228 0.935763 0.883824 Sm\n0.052220 0.803910 0.116743 Sm\n0.553691 0.302961 0.114442 Sm\n0.546608 0.804112 0.118486 Sm\n0.557416 0.796728 0.614154 Sm\n0.938680 0.702612 0.887366 Sm\n0.004790 0.999713 0.000304 Cr\n0.001978 0.996461 0.496182 Cr\n0.003207 0.501847 0.997599 Cr\n0.002260 0.502528 0.503605 Cr\n0.504560 0.997254 0.998144 Cr\n0.506988 0.998922 0.503807 Cr\n0.505716 0.500290 0.000561 Cr\n0.503194 0.498215 0.500427 Cr\n0.253860 0.251042 0.002761 Cr\n0.252593 0.249389 0.501364 Cr\n0.250429 0.750472 0.000052 Cr\n0.254862 0.752164 0.502041 Cr\n0.750144 0.247290 0.996319 Cr\n0.753036 0.249704 0.501483 Cr\n0.752758 0.748781 0.001998 Cr\n0.751699 0.750887 0.498452 Cr\n0.116580 0.119771 0.242882 Cr\n0.120583 0.120965 0.745407 Cr\n0.120734 0.623912 0.241941 Cr\n0.620690 0.124364 0.241380 Cr\n0.618625 0.620317 0.247759 Cr\n0.369548 0.882848 0.253916 Cr\n0.859755 0.376881 0.246547 Cr\n0.870030 0.876273 0.750593 Cr\n0.112484 0.613201 0.753598 Fe\n0.614965 0.100071 0.747781 Fe\n0.617226 0.608608 0.754157 Fe\n0.368185 0.388408 0.245868 Fe\n0.368965 0.398303 0.756433 Fe\n0.374472 0.896037 0.755374 Fe\n0.856671 0.400808 0.755304 Fe\n0.862719 0.897635 0.246791 Fe\n0.112478 0.111820 0.474971 O\n0.116261 0.109549 0.974057 O\n0.116508 0.618615 0.481235 O\n0.107489 0.613356 0.967243 O\n0.614712 0.113535 0.479547 O\n0.614211 0.105722 0.969961 O\n0.615798 0.620673 0.479477 O\n0.615415 0.606203 0.970305 O\n0.136944 0.388106 0.024206 O\n0.139053 0.384724 0.527968 O\n0.136331 0.885586 0.027819 O\n0.138062 0.887093 0.524406 O\n0.634063 0.382169 0.022936 O\n0.641127 0.386296 0.528800 O\n0.635635 0.881655 0.027841 O\n0.640177 0.884257 0.527590 O\n0.369811 0.109562 0.485589 O\n0.363644 0.102051 0.972908 O\n0.365301 0.610020 0.479472 O\n0.366469 0.608429 0.976811 O\n0.865001 0.106773 0.475103 O\n0.861045 0.101399 0.970934 O\n0.863050 0.616103 0.476979 O\n0.864859 0.609252 0.970494 O\n0.391975 0.397061 0.030223 O\n0.391219 0.389687 0.529160 O\n0.388303 0.894591 0.025746 O\n0.397267 0.890032 0.530370 O\n0.880261 0.400336 0.021670 O\n0.889581 0.391403 0.529140 O\n0.889184 0.894791 0.028316 O\n0.887319 0.885812 0.519059 O\n0.082005 0.107582 0.120618 O\n0.065861 0.097461 0.620191 O\n0.086989 0.606947 0.118310 O\n0.094873 0.623169 0.644704 O\n0.583060 0.104742 0.118493 O\n0.581659 0.102925 0.631040 O\n0.591103 0.608907 0.122931 O\n0.601265 0.618952 0.645131 O\n0.457258 0.381181 0.357477 O\n0.453532 0.396830 0.872609 O\n0.447908 0.899211 0.379765 O\n0.462671 0.893025 0.871448 O\n0.948515 0.393734 0.366005 O\n0.947109 0.392247 0.872519 O\n0.947825 0.891246 0.368658 O\n0.960422 0.894765 0.875300 O\n0.359012 0.264952 0.138792 O\n0.350264 0.276272 0.649147 O\n0.352907 0.767889 0.136233 O\n0.359243 0.777758 0.646724 O\n0.837003 0.267104 0.130038 O\n0.848399 0.277827 0.648699 O\n0.863368 0.763188 0.144762 O\n0.826556 0.775652 0.624764 O\n0.205036 0.225628 0.364170 O\n0.207205 0.227300 0.865252 O\n0.198318 0.726128 0.364373 O\n0.209770 0.734338 0.860546 O\n0.698588 0.220974 0.363161 O\n0.703281 0.226274 0.854566 O\n0.693293 0.729501 0.373968 O\n0.717516 0.732140 0.860095 O\n0.423321 0.070888 0.243084 O\n0.426294 0.070792 0.751855 O\n0.410325 0.565744 0.243674 O\n0.426826 0.570447 0.752463 O\n0.899697 0.067304 0.243212 O\n0.905549 0.070882 0.749401 O\n0.914753 0.555846 0.245051 O\n0.923263 0.569143 0.757934 O\n0.181779 0.432548 0.249381 O\n0.177311 0.440303 0.752083 O\n0.154577 0.929631 0.245263 O\n0.184403 0.931941 0.755812 O\n0.653092 0.422243 0.244998 O\n0.671028 0.432719 0.759181 O\n0.674553 0.925874 0.244543 O\n0.650415 0.922738 0.749611 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.1822896525870865,
"density_atomic": 0.07094316734183596,
"volume": 2029.7937827633702,
"volume_molar": 8.488683245537416,
"formula_full": "La20 Sm12 Cr24 Fe8 O80",
"formula_reduced": "La5Sm3Cr6(FeO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1254.58515342,
"energy_per_atom": -8.71239689875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1133.60115342,
"band_gap": 0.2785000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 127.421324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.889000Z",
"spacegroup": 1
},
{
"id": "mp-559573",
"created_at": "2022-09-04T14:46:25.875902Z",
"structure_string": "U16 Ag16 I16 O96\n1.0\n8.113036 0.000000 0.000000\n0.000000 15.368077 0.000000\n0.000000 3.452965 18.386158\nU Ag I O\n16 16 16 96\ndirect\n0.263449 0.410082 0.121955 U\n0.466510 0.995554 0.781342 U\n0.236426 0.126880 0.909658 U\n0.995234 0.006412 0.218924 U\n0.504766 0.506412 0.718924 U\n0.495234 0.493588 0.281076 U\n0.966510 0.504446 0.718658 U\n0.263574 0.626880 0.409658 U\n0.736551 0.589918 0.878045 U\n0.236551 0.910082 0.621955 U\n0.763449 0.089918 0.378045 U\n0.533490 0.004446 0.218658 U\n0.736426 0.373120 0.590342 U\n0.033490 0.495554 0.281342 U\n0.004766 0.993588 0.781076 U\n0.763574 0.873120 0.090342 U\n0.518182 0.743992 0.255061 Ag\n0.237171 0.671563 0.589569 Ag\n0.271320 0.315959 0.403217 Ag\n0.018182 0.756008 0.244939 Ag\n0.018100 0.248768 0.256869 Ag\n0.481818 0.256008 0.744939 Ag\n0.981818 0.243992 0.755061 Ag\n0.737171 0.828437 0.910431 Ag\n0.262829 0.171563 0.089569 Ag\n0.762829 0.328437 0.410431 Ag\n0.728680 0.684041 0.596783 Ag\n0.981900 0.751232 0.743131 Ag\n0.771320 0.184041 0.096783 Ag\n0.518100 0.251232 0.243131 Ag\n0.481900 0.748768 0.756869 Ag\n0.228680 0.815959 0.903217 Ag\n0.528540 0.321715 0.956908 I\n0.265883 0.082317 0.355488 I\n0.767506 0.607100 0.396489 I\n0.461514 0.851348 0.442240 I\n0.232494 0.392900 0.603511 I\n0.765883 0.417683 0.144512 I\n0.234117 0.582317 0.855488 I\n0.028540 0.178285 0.543092 I\n0.038486 0.351348 0.942240 I\n0.971460 0.821715 0.456908 I\n0.734117 0.917683 0.644512 I\n0.471460 0.678285 0.043092 I\n0.267506 0.892900 0.103511 I\n0.732494 0.107100 0.896489 I\n0.538486 0.148652 0.557760 I\n0.961514 0.648652 0.057760 I\n0.494407 0.078230 0.886150 O\n0.008142 0.098841 0.715280 O\n0.945913 0.618162 0.967788 O\n0.997144 0.555738 0.843755 O\n0.252014 0.218295 0.829781 O\n0.505593 0.921770 0.113850 O\n0.054087 0.381838 0.032212 O\n0.291255 0.525429 0.072035 O\n0.079192 0.231274 0.968855 O\n0.534509 0.894396 0.279197 O\n0.215067 0.284767 0.662975 O\n0.247986 0.718295 0.329781 O\n0.473690 0.399377 0.623308 O\n0.432959 0.210165 0.976039 O\n0.237092 0.951164 0.728965 O\n0.787964 0.297473 0.178687 O\n0.047815 0.859896 0.537988 O\n0.526115 0.411812 0.170912 O\n0.262908 0.451164 0.228965 O\n0.547815 0.640104 0.962012 O\n0.005593 0.578230 0.386150 O\n0.002856 0.444262 0.156245 O\n0.761815 0.526085 0.331954 O\n0.522357 0.119152 0.160025 O\n0.278289 0.548420 0.497715 O\n0.732778 0.474791 0.662637 O\n0.508142 0.401159 0.784720 O\n0.007227 0.115665 0.152566 O\n0.022357 0.380848 0.339975 O\n0.920808 0.768726 0.031145 O\n0.973690 0.100623 0.876692 O\n0.579192 0.268726 0.531145 O\n0.034509 0.605604 0.220803 O\n0.261815 0.973915 0.168046 O\n0.738185 0.026085 0.831954 O\n0.262584 0.789830 0.664093 O\n0.265898 0.716118 0.008386 O\n0.026310 0.899377 0.123308 O\n0.762908 0.048836 0.271035 O\n0.473885 0.588188 0.829088 O\n0.260448 0.891690 0.406026 O\n0.767222 0.974791 0.162637 O\n0.452185 0.359896 0.037988 O\n0.734751 0.958288 0.732783 O\n0.965491 0.394396 0.779197 O\n0.232778 0.025209 0.837363 O\n0.284933 0.784767 0.162975 O\n0.287964 0.202527 0.321313 O\n0.445913 0.881838 0.532212 O\n0.265249 0.041712 0.267217 O\n0.752014 0.281705 0.670219 O\n0.734102 0.283882 0.991614 O\n0.739552 0.108310 0.593974 O\n0.760448 0.608310 0.093974 O\n0.765249 0.458288 0.232783 O\n0.067041 0.710165 0.476039 O\n0.791255 0.974571 0.427965 O\n0.762584 0.710170 0.835907 O\n0.784933 0.715233 0.337025 O\n0.526310 0.600623 0.376692 O\n0.208745 0.025429 0.572035 O\n0.238185 0.473915 0.668046 O\n0.212036 0.702527 0.821313 O\n0.994407 0.421770 0.613850 O\n0.708745 0.474571 0.927965 O\n0.737416 0.210170 0.335907 O\n0.721711 0.451580 0.502285 O\n0.497144 0.944262 0.656245 O\n0.992773 0.884335 0.847434 O\n0.491858 0.598841 0.215280 O\n0.712036 0.797473 0.678687 O\n0.420808 0.731274 0.468855 O\n0.973885 0.911812 0.670912 O\n0.465491 0.105604 0.720803 O\n0.239552 0.391690 0.906026 O\n0.507227 0.384335 0.347434 O\n0.477643 0.880848 0.839975 O\n0.026115 0.088188 0.329088 O\n0.237416 0.289830 0.164093 O\n0.234751 0.541712 0.767217 O\n0.502856 0.055738 0.343755 O\n0.932959 0.289835 0.523961 O\n0.778289 0.951580 0.002285 O\n0.267222 0.525209 0.337363 O\n0.234102 0.216118 0.508386 O\n0.554087 0.118162 0.467788 O\n0.492773 0.615665 0.652566 O\n0.977643 0.619152 0.660025 O\n0.765898 0.783882 0.491614 O\n0.567041 0.789835 0.023961 O\n0.715067 0.215233 0.837025 O\n0.221711 0.048420 0.997715 O\n0.747986 0.781705 0.170219 O\n0.737092 0.548836 0.771035 O\n0.952185 0.140104 0.462012 O\n0.991858 0.901159 0.284720 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"U",
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O-U",
"density": 6.592242984652206,
"density_atomic": 0.06281575344602248,
"volume": 2292.418574963668,
"volume_molar": 9.586991207826264,
"formula_full": "U16 Ag16 I16 O96",
"formula_reduced": "UAgIO6",
"formula_anonymous": "ABCD6",
"energy": -1008.77210502,
"energy_per_atom": -7.005361840416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -942.82010502,
"band_gap": 0.9791999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.969000Z",
"spacegroup": 14
}
]
}