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{
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"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-1197129",
"created_at": "2022-09-04T14:41:30.344585Z",
"structure_string": "Na32 P16 H96 Se48 O48\n1.0\n0.000000 7.359958 0.000000\n0.006238 0.000000 20.975639\n24.281528 0.000000 -10.466251\nNa P H Se O\n32 16 96 48 48\ndirect\n0.932305 0.266849 0.978440 Na\n0.432305 0.233151 0.021560 Na\n0.067695 0.733151 0.021560 Na\n0.567695 0.766849 0.978440 Na\n0.716305 0.635850 0.130010 Na\n0.216305 0.864150 0.869990 Na\n0.283695 0.364150 0.869990 Na\n0.783695 0.135850 0.130010 Na\n0.216792 0.637007 0.131901 Na\n0.716792 0.862993 0.868099 Na\n0.783208 0.362993 0.868099 Na\n0.283208 0.137007 0.131901 Na\n0.293268 0.449185 0.149237 Na\n0.793268 0.050815 0.850763 Na\n0.706732 0.550815 0.850763 Na\n0.206732 0.949185 0.149237 Na\n0.535180 0.711004 0.479674 Na\n0.035180 0.788996 0.520326 Na\n0.464820 0.288996 0.520326 Na\n0.964820 0.211004 0.479674 Na\n0.671839 0.798978 0.350104 Na\n0.171839 0.701022 0.649896 Na\n0.328161 0.201022 0.649896 Na\n0.828161 0.298978 0.350104 Na\n0.287948 0.006129 0.368981 Na\n0.787948 0.493871 0.631019 Na\n0.712052 0.993871 0.631019 Na\n0.212052 0.506129 0.368981 Na\n0.788124 0.004628 0.368081 Na\n0.288124 0.495372 0.631919 Na\n0.211876 0.995372 0.631919 Na\n0.711876 0.504628 0.368081 Na\n0.757976 0.425380 0.104024 P\n0.257976 0.074620 0.895976 P\n0.242024 0.574620 0.895976 P\n0.742024 0.925380 0.104024 P\n0.764463 0.344294 0.142835 P\n0.264464 0.155706 0.857165 P\n0.235537 0.655706 0.857165 P\n0.735537 0.844294 0.142835 P\n0.215921 0.822044 0.396077 P\n0.715921 0.677956 0.603923 P\n0.784079 0.177956 0.603923 P\n0.284079 0.322044 0.396077 P\n0.194164 0.702343 0.357208 P\n0.694164 0.797657 0.642792 P\n0.805836 0.297657 0.642792 P\n0.305836 0.202343 0.357208 P\n0.766904 0.230320 0.877322 H\n0.266904 0.269680 0.122678 H\n0.233096 0.769680 0.122678 H\n0.733096 0.730320 0.877322 H\n0.613617 0.273513 0.916986 H\n0.113617 0.226487 0.083014 H\n0.386383 0.726487 0.083014 H\n0.886383 0.773513 0.916986 H\n0.458434 0.696387 0.228062 H\n0.958434 0.803613 0.771938 H\n0.541566 0.303613 0.771938 H\n0.041566 0.196387 0.228062 H\n0.473476 0.748913 0.199394 H\n0.973476 0.751087 0.800606 H\n0.526524 0.251087 0.800606 H\n0.026524 0.248913 0.199394 H\n0.057058 0.561909 0.193918 H\n0.557058 0.938091 0.806082 H\n0.942942 0.438091 0.806082 H\n0.442942 0.061909 0.193918 H\n0.240445 0.593175 0.223986 H\n0.740445 0.906825 0.776014 H\n0.759555 0.406825 0.776014 H\n0.259555 0.093175 0.223986 H\n0.469119 0.522157 0.062736 H\n0.969119 0.977843 0.937264 H\n0.530881 0.477843 0.937264 H\n0.030881 0.022157 0.062736 H\n0.450761 0.575010 0.034300 H\n0.950761 0.924990 0.965700 H\n0.549239 0.424990 0.965700 H\n0.049239 0.075010 0.034300 H\n0.979498 0.583804 0.033079 H\n0.479498 0.916196 0.966921 H\n0.020502 0.416196 0.966921 H\n0.520502 0.083804 0.033079 H\n0.975005 0.529358 0.060157 H\n0.475005 0.970642 0.939843 H\n0.024995 0.470642 0.939843 H\n0.524995 0.029358 0.060157 H\n0.973082 0.697627 0.226450 H\n0.473082 0.802373 0.773550 H\n0.026918 0.302373 0.773550 H\n0.526918 0.197627 0.226450 H\n0.969873 0.747371 0.194744 H\n0.469873 0.752629 0.805256 H\n0.030127 0.252629 0.805256 H\n0.530127 0.247371 0.194744 H\n0.703290 0.647407 0.377065 H\n0.203290 0.852593 0.622935 H\n0.296710 0.352593 0.622935 H\n0.796710 0.147407 0.377065 H\n0.853559 0.645714 0.417607 H\n0.353559 0.854286 0.582393 H\n0.146441 0.354286 0.582393 H\n0.646441 0.145714 0.417607 H\n0.916524 0.864434 0.304461 H\n0.416524 0.635566 0.695538 H\n0.083476 0.135566 0.695538 H\n0.583476 0.364434 0.304461 H\n0.731561 0.870038 0.276747 H\n0.231561 0.629962 0.723253 H\n0.268439 0.129962 0.723253 H\n0.768439 0.370038 0.276747 H\n0.023426 0.963568 0.271053 H\n0.523426 0.536432 0.728947 H\n0.976574 0.036432 0.728947 H\n0.476574 0.463568 0.271053 H\n0.040599 0.044987 0.299242 H\n0.540599 0.455013 0.700758 H\n0.959401 0.955013 0.700758 H\n0.459401 0.544987 0.299242 H\n0.026116 0.051911 0.466626 H\n0.526116 0.448089 0.533374 H\n0.973884 0.948089 0.533374 H\n0.473884 0.551911 0.466626 H\n0.026377 0.970627 0.439572 H\n0.526377 0.529373 0.560428 H\n0.973623 0.029373 0.560428 H\n0.473623 0.470627 0.439572 H\n0.541969 0.058109 0.305848 H\n0.041969 0.441891 0.694152 H\n0.458031 0.941891 0.694152 H\n0.958031 0.558109 0.305848 H\n0.541991 0.977066 0.273540 H\n0.041991 0.522934 0.726460 H\n0.458009 0.022934 0.726460 H\n0.958009 0.477066 0.273540 H\n0.528771 0.957930 0.436666 H\n0.028771 0.542070 0.563334 H\n0.471229 0.042070 0.563334 H\n0.971229 0.457930 0.436666 H\n0.551141 0.038903 0.465186 H\n0.051141 0.461097 0.534814 H\n0.448859 0.961097 0.534814 H\n0.948859 0.538903 0.465186 H\n0.019457 0.413955 0.059799 Se\n0.519457 0.086045 0.940201 Se\n0.980543 0.586045 0.940201 Se\n0.480543 0.913955 0.059799 Se\n0.722170 0.523067 0.175073 Se\n0.222170 0.976933 0.824927 Se\n0.277830 0.476933 0.824927 Se\n0.777830 0.023067 0.175073 Se\n0.522453 0.395554 0.046888 Se\n0.022453 0.104446 0.953112 Se\n0.477547 0.604446 0.953112 Se\n0.977547 0.895554 0.046888 Se\n-0.000992 0.366871 0.199289 Se\n0.499008 0.133129 0.800711 Se\n0.000992 0.633129 0.800711 Se\n0.500992 0.866871 0.199289 Se\n0.501139 0.354351 0.186228 Se\n0.001139 0.145649 0.813772 Se\n0.498861 0.645649 0.813772 Se\n0.998861 0.854351 0.186228 Se\n0.793843 0.240856 0.074162 Se\n0.293843 0.259144 0.925838 Se\n0.206157 0.759144 0.925838 Se\n0.706157 0.740856 0.074162 Se\n0.257654 0.847948 0.324827 Se\n0.757654 0.652052 0.675173 Se\n0.742346 0.152052 0.675173 Se\n0.242346 0.347948 0.324827 Se\n0.452843 0.846346 0.452685 Se\n0.952843 0.653654 0.547315 Se\n0.547157 0.153654 0.547315 Se\n0.047157 0.346346 0.452685 Se\n0.956476 0.857674 0.440608 Se\n0.456476 0.642326 0.559392 Se\n0.043524 0.142326 0.559392 Se\n0.543524 0.357674 0.440608 Se\n0.443268 0.662629 0.306852 Se\n0.943268 0.837371 0.693148 Se\n0.556732 0.337371 0.693148 Se\n0.056732 0.162629 0.306852 Se\n0.176273 0.666961 0.425870 Se\n0.676273 0.833039 0.574130 Se\n0.823727 0.333039 0.574130 Se\n0.323727 0.166961 0.425870 Se\n0.943412 0.675166 0.307803 Se\n0.443412 0.824834 0.692197 Se\n0.056588 0.324834 0.692197 Se\n0.556588 0.175166 0.307803 Se\n0.745413 0.274228 0.909430 O\n0.245413 0.225772 0.090570 O\n0.254587 0.725772 0.090570 O\n0.754587 0.774228 0.909430 O\n0.473247 0.698822 0.191754 O\n0.973247 0.801178 0.808246 O\n0.526753 0.301178 0.808246 O\n0.026753 0.198822 0.191754 O\n0.188971 0.563462 0.187759 O\n0.688971 0.936538 0.812241 O\n0.811029 0.436538 0.812241 O\n0.311029 0.063462 0.187759 O\n0.459760 0.572167 0.070584 O\n0.959760 0.927833 0.929416 O\n0.540240 0.427833 0.929416 O\n0.040240 0.072167 0.070584 O\n0.966404 0.579642 0.068775 O\n0.466404 0.920358 0.931225 O\n0.033596 0.420358 0.931225 O\n0.533596 0.079642 0.068775 O\n0.963070 0.697892 0.189218 O\n0.463070 0.802108 0.810782 O\n0.036930 0.302108 0.810782 O\n0.536930 0.197892 0.189218 O\n0.722112 0.636670 0.409802 O\n0.222112 0.863330 0.590198 O\n0.277888 0.363330 0.590198 O\n0.777888 0.136670 0.409802 O\n0.786263 0.874743 0.312158 O\n0.286263 0.625257 0.687842 O\n0.213737 0.125257 0.687842 O\n0.713737 0.374743 0.312158 O\n0.042402 0.002543 0.306939 O\n0.542402 0.497457 0.693061 O\n0.957598 0.997457 0.693061 O\n0.457598 0.502543 0.306939 O\n0.038549 0.012098 0.430823 O\n0.538549 0.487902 0.569177 O\n0.961451 0.987902 0.569177 O\n0.461451 0.512098 0.430823 O\n0.536555 0.013983 0.311100 O\n0.036555 0.486017 0.688900 O\n0.463445 0.986017 0.688900 O\n0.963445 0.513983 0.311100 O\n0.541073 0.000068 0.428931 O\n0.041073 0.499932 0.571069 O\n0.458927 -0.000068 0.571069 O\n0.958927 0.500068 0.428931 O\n",
"nsites": 240,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"Se",
"O"
],
"chemical_system": "H-Na-O-P-Se",
"density": 2.6070660072609053,
"density_atomic": 0.06401607243018445,
"volume": 3749.0584924862824,
"volume_molar": 9.407232483010748,
"formula_full": "Na32 P16 H96 Se48 O48",
"formula_reduced": "Na2PH6(SeO)3",
"formula_anonymous": "AB2C3D3E6",
"energy": -1132.98055993,
"energy_per_atom": -4.720752333041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1077.34855993,
"band_gap": 1.4031000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.253000Z",
"spacegroup": 14
},
{
"id": "mp-1076877",
"created_at": "2022-09-04T14:47:11.257676Z",
"structure_string": "Sr8 Ca24 Ti4 Mn28 O80\n1.0\n0.000251 0.010149 10.947834\n11.182847 0.007996 0.000337\n-5.579896 15.448143 -5.459926\nSr Ca Ti Mn O\n8 24 4 28 80\ndirect\n0.310573 0.561402 0.610112 Sr\n0.807246 0.060456 0.608412 Sr\n0.201126 0.440424 0.890505 Sr\n0.057447 0.297341 0.607920 Sr\n0.060005 0.800552 0.609526 Sr\n0.560686 0.301280 0.610711 Sr\n0.447174 0.202832 0.889107 Sr\n0.946388 0.198378 0.385675 Sr\n0.305390 0.068222 0.113032 Ca\n0.306698 0.061414 0.602307 Ca\n0.310331 0.566507 0.111820 Ca\n0.804596 0.067441 0.109920 Ca\n0.802916 0.562543 0.110889 Ca\n0.804051 0.564286 0.605089 Ca\n0.201248 0.434855 0.393081 Ca\n0.198423 0.933411 0.392062 Ca\n0.194815 0.936571 0.892365 Ca\n0.698473 0.434805 0.392748 Ca\n0.695407 0.430430 0.891947 Ca\n0.699598 0.933318 0.391480 Ca\n0.695675 0.941475 0.889385 Ca\n0.057328 0.295769 0.112696 Ca\n0.058003 0.792435 0.111034 Ca\n0.555392 0.296290 0.111529 Ca\n0.551630 0.790864 0.111213 Ca\n0.558094 0.792771 0.605438 Ca\n0.449887 0.206915 0.392196 Ca\n0.448680 0.705172 0.391787 Ca\n0.438517 0.704017 0.890979 Ca\n0.949741 0.207016 0.892250 Ca\n0.948724 0.705721 0.391614 Ca\n0.950612 0.707448 0.891205 Ca\n0.007355 0.001725 0.002260 Ti\n0.006080 0.500830 0.002005 Ti\n0.505958 0.001384 0.002961 Ti\n0.752352 0.749828 0.997501 Ti\n0.004506 0.997780 0.497146 Mn\n0.003020 0.500093 0.496603 Mn\n0.503506 0.997723 0.496956 Mn\n0.507998 0.501440 0.002144 Mn\n0.505385 0.501327 0.497968 Mn\n0.255954 0.251448 0.003163 Mn\n0.255359 0.248239 0.496514 Mn\n0.256360 0.753476 0.003299 Mn\n0.256610 0.749361 0.497446 Mn\n0.756964 0.249968 0.001983 Mn\n0.753686 0.249689 0.497426 Mn\n0.754190 0.747455 0.496270 Mn\n0.113841 0.089316 0.248054 Mn\n0.107605 0.093274 0.751798 Mn\n0.111026 0.593737 0.250923 Mn\n0.103800 0.598816 0.747509 Mn\n0.607560 0.090371 0.249777 Mn\n0.605380 0.092892 0.745106 Mn\n0.610389 0.591823 0.250317 Mn\n0.616374 0.603292 0.754002 Mn\n0.357025 0.404146 0.252258 Mn\n0.368229 0.406773 0.751082 Mn\n0.356799 0.904045 0.253260 Mn\n0.368005 0.906126 0.750084 Mn\n0.856997 0.407505 0.251977 Mn\n0.859476 0.409886 0.752188 Mn\n0.856189 0.895669 0.245589 Mn\n0.859001 0.901691 0.750873 Mn\n0.127914 0.118558 0.489997 O\n0.123365 0.120819 0.986147 O\n0.122024 0.620770 0.484756 O\n0.121697 0.626022 0.990354 O\n0.619785 0.117389 0.483635 O\n0.629689 0.117374 0.990803 O\n0.621779 0.617524 0.483980 O\n0.626762 0.623301 0.985653 O\n0.139246 0.381958 0.018736 O\n0.131867 0.378388 0.504142 O\n0.139683 0.884320 0.015859 O\n0.136086 0.879288 0.505479 O\n0.641798 0.375863 0.014379 O\n0.634046 0.381820 0.506651 O\n0.640897 0.880905 0.018733 O\n0.630334 0.873729 0.506169 O\n0.372038 0.113585 0.485103 O\n0.373579 0.116778 0.991859 O\n0.374633 0.617123 0.484095 O\n0.374822 0.629559 0.994439 O\n0.871545 0.114578 0.486564 O\n0.875778 0.117751 0.989067 O\n0.871120 0.615825 0.483893 O\n0.874659 0.617996 0.988410 O\n0.386166 0.382311 0.017148 O\n0.384542 0.379489 0.505334 O\n0.387022 0.883920 0.013223 O\n0.387499 0.882004 0.511550 O\n0.886161 0.382723 0.012529 O\n0.880789 0.384904 0.507662 O\n0.892640 0.887776 0.019748 O\n0.883482 0.877037 0.503390 O\n0.086325 0.097177 0.128431 O\n0.074173 0.078662 0.633555 O\n0.077391 0.592992 0.128425 O\n0.069701 0.584392 0.629594 O\n0.580524 0.093992 0.129072 O\n0.574300 0.083388 0.628639 O\n0.582825 0.592808 0.129679 O\n0.577946 0.591420 0.628657 O\n0.443788 0.408802 0.366600 O\n0.447437 0.416274 0.873068 O\n0.443294 0.907430 0.367649 O\n0.460025 0.908811 0.874757 O\n0.943553 0.415047 0.366135 O\n0.953646 0.408284 0.874895 O\n0.945264 0.908653 0.362223 O\n0.952143 0.906278 0.874822 O\n0.334731 0.289522 0.141641 O\n0.324563 0.292322 0.628267 O\n0.333805 0.792608 0.142069 O\n0.325733 0.790584 0.626570 O\n0.839031 0.291693 0.141721 O\n0.820350 0.294512 0.627591 O\n0.830736 0.782304 0.131673 O\n0.821284 0.787530 0.626115 O\n0.196981 0.211365 0.368525 O\n0.191654 0.206343 0.862735 O\n0.202493 0.714996 0.370429 O\n0.192046 0.710753 0.860754 O\n0.693548 0.213620 0.369558 O\n0.690847 0.203222 0.859303 O\n0.697084 0.713103 0.369163 O\n0.711569 0.727189 0.876275 O\n0.418833 0.068366 0.250415 O\n0.424107 0.078503 0.741916 O\n0.421448 0.567744 0.249633 O\n0.434490 0.579993 0.758452 O\n0.923125 0.053617 0.239698 O\n0.930197 0.078970 0.756963 O\n0.920238 0.570755 0.249398 O\n0.924063 0.585798 0.750299 O\n0.175379 0.418014 0.251097 O\n0.182713 0.443140 0.749472 O\n0.175172 0.913958 0.250121 O\n0.184979 0.937464 0.759350 O\n0.675076 0.416874 0.250109 O\n0.677552 0.432392 0.760119 O\n0.674900 0.915692 0.249248 O\n0.669635 0.927772 0.749156 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.100046351238652,
"density_atomic": 0.07609414590333995,
"volume": 1892.3926182563212,
"volume_molar": 7.914065778003134,
"formula_full": "Sr8 Ca24 Ti4 Mn28 O80",
"formula_reduced": "Sr2Ca6TiMn7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1133.02893397,
"energy_per_atom": -7.868256485902778,
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"energy_uncorrected": -1031.36493397,
"band_gap": 0.0,
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"total_magnetization": 115.5408202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.410000Z",
"spacegroup": 1
},
{
"id": "mp-667318",
"created_at": "2022-09-04T14:46:54.785525Z",
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0.100581 N\n0.125000 0.987256 0.237256 N\n0.912499 0.860806 0.600581 N\n0.737256 0.375000 0.012744 N\n0.139194 0.100581 0.587501 N\n0.110806 0.337501 0.350581 N\n0.375000 0.012744 0.737256 N\n0.087501 0.360806 0.899419 N\n0.899419 0.087501 0.360806 N\n0.412499 0.639194 0.399419 N\n0.487256 0.262744 0.875000 N\n0.389194 0.662499 0.850581 N\n0.649419 0.610806 0.162499 N\n0.837501 0.149419 0.889194 N\n0.237256 0.125000 0.987256 N\n0.162499 0.649419 0.610806 N\n0.512744 0.762744 0.625000 N\n0.600581 0.912499 0.860806 N\n0.662499 0.850581 0.389194 N\n0.012744 0.737256 0.375000 N\n0.149419 0.889194 0.837501 N\n0.360806 0.899419 0.087501 N\n0.860806 0.600581 0.912499 N\n0.399419 0.412499 0.639194 N\n0.850581 0.389194 0.662499 N\n0.987256 0.237256 0.125000 N\n0.639194 0.399419 0.412499 N\n0.350581 0.110806 0.337501 N\n0.262744 0.875000 0.487256 N\n0.145051 0.321422 0.841048 O\n0.332756 0.074467 0.253055 O\n0.832756 0.425533 0.746945 O\n0.321422 0.841048 0.145051 O\n0.571422 0.104949 0.591048 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"elements": [
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],
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"formula_full": "K12 Ce8 N36 O108",
"formula_reduced": "K3Ce2(NO3)9",
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"energy": -1133.6521301399998,
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"updated_at": "2021-11-28T01:37:51.272000Z",
"spacegroup": 213
},
{
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{
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{
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{
"id": "mp-1076492",
"created_at": "2022-09-04T14:46:24.257066Z",
"structure_string": "La24 Sm8 Co28 Ag4 O80\n1.0\n0.004316 -0.007451 10.823992\n11.466474 0.006706 0.005732\n-5.726020 15.939615 -5.425231\nLa Sm Co Ag O\n24 8 28 4 80\ndirect\n0.308285 0.063411 0.612151 La\n0.308105 0.563275 0.613894 La\n0.806167 0.067638 0.610594 La\n0.809387 0.566284 0.614734 La\n0.196926 0.432890 0.388216 La\n0.191648 0.435677 0.886220 La\n0.193609 0.933649 0.385599 La\n0.697920 0.434102 0.389413 La\n0.697182 0.934222 0.387502 La\n0.694354 0.934875 0.889972 La\n0.057783 0.295765 0.112185 La\n0.057605 0.296829 0.611899 La\n0.059031 0.800777 0.614610 La\n0.557176 0.295189 0.111900 La\n0.557464 0.296520 0.612970 La\n0.557692 0.796370 0.112974 La\n0.557520 0.794862 0.611984 La\n0.445679 0.204518 0.386367 La\n0.444394 0.200745 0.887496 La\n0.445975 0.704442 0.385566 La\n0.442222 0.700523 0.887555 La\n0.943431 0.201486 0.385049 La\n0.944043 0.205363 0.889438 La\n0.944162 0.700595 0.386172 La\n0.300116 0.066749 0.108568 Sm\n0.300120 0.565652 0.107385 Sm\n0.805184 0.066716 0.111077 Sm\n0.805465 0.564111 0.109211 Sm\n0.193079 0.936990 0.891327 Sm\n0.695109 0.433615 0.891595 Sm\n0.057030 0.791446 0.109101 Sm\n0.944952 0.707717 0.890485 Sm\n0.006538 0.000284 0.002275 Co\n0.007571 0.000359 0.502408 Co\n0.003494 0.501247 0.998795 Co\n0.004029 0.498567 0.495452 Co\n0.508599 0.001864 0.006525 Co\n0.503728 0.998705 0.497108 Co\n0.509132 0.501465 0.005029 Co\n0.505200 0.500283 0.498619 Co\n0.256269 0.251480 0.001647 Co\n0.253970 0.246325 0.495061 Co\n0.259023 0.755386 0.006735 Co\n0.253413 0.746798 0.495543 Co\n0.757134 0.252347 0.003445 Co\n0.754687 0.250524 0.499986 Co\n0.757293 0.748453 0.998813 Co\n0.755762 0.750119 0.500259 Co\n0.107218 0.092955 0.246216 Co\n0.103753 0.099053 0.752426 Co\n0.106126 0.595035 0.246630 Co\n0.599627 0.095118 0.247827 Co\n0.613379 0.099190 0.751319 Co\n0.606255 0.594080 0.247606 Co\n0.620579 0.596178 0.752713 Co\n0.357650 0.405466 0.247368 Co\n0.358179 0.906276 0.246913 Co\n0.856596 0.402977 0.247235 Co\n0.857711 0.407732 0.752912 Co\n0.866130 0.905877 0.752240 Co\n0.119188 0.619602 0.751984 Ag\n0.371283 0.382144 0.751044 Ag\n0.365220 0.881859 0.751127 Ag\n0.868829 0.884284 0.247141 Ag\n0.120406 0.116713 0.481099 O\n0.120983 0.116357 0.983745 O\n0.116817 0.612835 0.472612 O\n0.116960 0.626200 0.986024 O\n0.620357 0.118464 0.484062 O\n0.622311 0.123617 0.988238 O\n0.621590 0.620050 0.484829 O\n0.623798 0.615559 0.983179 O\n0.137704 0.384534 0.018754 O\n0.133827 0.375899 0.508951 O\n0.138832 0.885946 0.022336 O\n0.139793 0.880937 0.519842 O\n0.643651 0.385626 0.022995 O\n0.634631 0.380868 0.514634 O\n0.645854 0.885080 0.024376 O\n0.634631 0.879493 0.513781 O\n0.369687 0.111653 0.478077 O\n0.367457 0.111799 0.985996 O\n0.370717 0.611834 0.476794 O\n0.372212 0.615556 0.991780 O\n0.871275 0.116436 0.486383 O\n0.870927 0.114725 0.987642 O\n0.869175 0.616184 0.480962 O\n0.865477 0.608195 0.973198 O\n0.389933 0.390084 0.024192 O\n0.384426 0.383461 0.510630 O\n0.391494 0.895248 0.030511 O\n0.385302 0.883286 0.511007 O\n0.884123 0.389911 0.017296 O\n0.884233 0.385203 0.513793 O\n0.890715 0.885761 0.018468 O\n0.886866 0.884573 0.518631 O\n0.097777 0.110751 0.138610 O\n0.087663 0.105728 0.640362 O\n0.094855 0.609602 0.138106 O\n0.085279 0.603965 0.623259 O\n0.602572 0.111146 0.142347 O\n0.589588 0.107870 0.638487 O\n0.603895 0.608996 0.141245 O\n0.590276 0.606815 0.638541 O\n0.449892 0.391865 0.357341 O\n0.467655 0.395728 0.878244 O\n0.445983 0.891603 0.358006 O\n0.462739 0.895792 0.879053 O\n0.942795 0.390884 0.358026 O\n0.950003 0.389403 0.862151 O\n0.955969 0.894553 0.375074 O\n0.957343 0.890980 0.863014 O\n0.338102 0.276921 0.139855 O\n0.334027 0.271041 0.622469 O\n0.335428 0.774468 0.140378 O\n0.336441 0.767935 0.623514 O\n0.841745 0.277923 0.139136 O\n0.832159 0.284336 0.640032 O\n0.849500 0.762496 0.123684 O\n0.837089 0.780592 0.640256 O\n0.200500 0.214583 0.357497 O\n0.200832 0.220627 0.863119 O\n0.196293 0.719079 0.356394 O\n0.212673 0.736075 0.879740 O\n0.695033 0.216774 0.358916 O\n0.704024 0.222267 0.863362 O\n0.693193 0.717551 0.358904 O\n0.710009 0.724829 0.862623 O\n0.408803 0.074013 0.243943 O\n0.428070 0.088196 0.750683 O\n0.415417 0.568805 0.242281 O\n0.433068 0.590617 0.751469 O\n0.921067 0.090432 0.245277 O\n0.913753 0.075755 0.750647 O\n0.917335 0.566089 0.243300 O\n0.885962 0.580169 0.755604 O\n0.170640 0.431171 0.249160 O\n0.135719 0.409585 0.749377 O\n0.166887 0.925020 0.243435 O\n0.141067 0.932329 0.756597 O\n0.670403 0.430415 0.250391 O\n0.668294 0.425688 0.755651 O\n0.638937 0.928788 0.250646 O\n0.676705 0.932627 0.751365 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Ag",
"O"
],
"chemical_system": "Ag-Co-La-O-Sm",
"density": 6.629651946885747,
"density_atomic": 0.07279103447097618,
"volume": 1978.2656071115025,
"volume_molar": 8.27319024075856,
"formula_full": "La24 Sm8 Co28 Ag4 O80",
"formula_reduced": "La6Sm2Co7AgO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1135.3028894400002,
"energy_per_atom": -7.8840478433333345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1034.47888944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.010907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.944000Z",
"spacegroup": 1
},
{
"id": "mp-1196651",
"created_at": "2022-09-04T14:44:17.236264Z",
"structure_string": "Rb64 Mn40 O80\n1.0\n-0.010732 0.000004 12.353936\n10.877447 0.000000 -5.872852\n0.000007 28.377778 0.000010\nRb Mn O\n64 40 80\ndirect\n0.723260 0.377106 0.407074 Rb\n0.776741 0.622895 0.907074 Rb\n0.276740 0.622894 0.592926 Rb\n0.223259 0.377105 0.092926 Rb\n0.388463 0.231242 0.403022 Rb\n0.111537 0.768759 0.903022 Rb\n0.611537 0.768758 0.596978 Rb\n0.888463 0.231241 0.096978 Rb\n0.103381 0.771060 0.280421 Rb\n0.396621 0.228941 0.780421 Rb\n0.896619 0.228940 0.719579 Rb\n0.603379 0.771059 0.219579 Rb\n0.766448 0.588040 0.285356 Rb\n0.733552 0.411960 0.785355 Rb\n0.233551 0.411960 0.714644 Rb\n0.266448 0.588040 0.214645 Rb\n0.825131 0.155500 0.349062 Rb\n0.674869 0.844500 0.849063 Rb\n0.174869 0.844500 0.650938 Rb\n0.325131 0.155500 0.150937 Rb\n0.172839 0.340056 0.337902 Rb\n0.327161 0.659946 0.837901 Rb\n0.827161 0.659944 0.662098 Rb\n0.672839 0.340054 0.162099 Rb\n0.267064 0.113270 0.282287 Rb\n0.232936 0.886729 0.782287 Rb\n0.732936 0.886730 0.717713 Rb\n0.767064 0.113271 0.217713 Rb\n0.164807 0.809682 0.153534 Rb\n0.335195 0.190317 0.653534 Rb\n0.835193 0.190318 0.846466 Rb\n0.664805 0.809683 0.346466 Rb\n0.220983 0.896578 0.404196 Rb\n0.279016 0.103423 0.904196 Rb\n0.779017 0.103422 0.595804 Rb\n0.720984 0.896577 0.095804 Rb\n0.879191 0.718357 0.409305 Rb\n0.620809 0.281644 0.909305 Rb\n0.120809 0.281643 0.590695 Rb\n0.379191 0.718356 0.090695 Rb\n0.598840 0.247926 0.292531 Rb\n0.901161 0.752075 0.792531 Rb\n0.401160 0.752074 0.707469 Rb\n0.098839 0.247925 0.207469 Rb\n0.325174 0.680313 0.344654 Rb\n0.174826 0.319685 0.844654 Rb\n0.674826 0.319687 0.655346 Rb\n0.825174 0.680315 0.155346 Rb\n0.865923 0.219717 0.476788 Rb\n0.634077 0.780283 0.976788 Rb\n0.134077 0.780283 0.523212 Rb\n0.365923 0.219717 0.023212 Rb\n0.293459 0.119391 0.526295 Rb\n0.206540 0.880609 0.026295 Rb\n0.706541 0.880609 0.473705 Rb\n0.793460 0.119391 0.973705 Rb\n0.627953 0.303190 0.532344 Rb\n0.872047 0.696811 0.032344 Rb\n0.372047 0.696810 0.467656 Rb\n0.127953 0.303189 0.967656 Rb\n0.197545 0.356159 0.464749 Rb\n0.302455 0.643840 0.964749 Rb\n0.802455 0.643841 0.535251 Rb\n0.697545 0.356160 0.035251 Rb\n0.003362 0.490111 0.349526 Mn\n0.496639 0.509888 0.849526 Mn\n0.996638 0.509889 0.650474 Mn\n0.503361 0.490112 0.150474 Mn\n0.991938 0.001912 0.348699 Mn\n0.508064 0.998091 0.848699 Mn\n0.008062 0.998088 0.651301 Mn\n0.491936 0.001909 0.151301 Mn\n0.485066 0.505468 0.348427 Mn\n0.014933 0.494531 0.848427 Mn\n0.514934 0.494532 0.651573 Mn\n0.985067 0.505469 0.151573 Mn\n0.508978 0.985477 0.349971 Mn\n0.991020 0.014522 0.849972 Mn\n0.491022 0.014523 0.650029 Mn\n0.008980 0.985478 0.150028 Mn\n0.454834 0.952733 0.250598 Mn\n0.045164 0.047267 0.750597 Mn\n0.545166 0.047267 0.749402 Mn\n0.954836 0.952733 0.249403 Mn\n0.952885 0.450849 0.250524 Mn\n0.547114 0.549151 0.750523 Mn\n0.047115 0.549151 0.749476 Mn\n0.452886 0.450849 0.249477 Mn\n0.015963 0.025956 0.450153 Mn\n0.484036 0.974045 0.950152 Mn\n0.984037 0.974044 0.549847 Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 0.991550 O\n0.979767 0.376297 0.399518 O\n0.520232 0.623702 0.899518 O\n0.020233 0.623703 0.600482 O\n0.479768 0.376298 0.100482 O\n0.597067 0.967717 0.296212 O\n0.902933 0.032283 0.796212 O\n0.402933 0.032283 0.703788 O\n0.097067 0.967717 0.203788 O\n0.027379 0.109246 0.294201 O\n0.472620 0.890752 0.794200 O\n0.972621 0.890754 0.705799 O\n0.527380 0.109248 0.205800 O\n0.875073 0.957767 0.399030 O\n0.624927 0.042232 0.899031 O\n0.124927 0.042233 0.600970 O\n0.375073 0.957768 0.100969 O\n0.364186 0.940846 0.489511 O\n0.135816 0.059154 0.989511 O\n0.635814 0.059154 0.510489 O\n0.864184 0.940846 0.010489 O\n0.564214 0.636817 0.509084 O\n0.935786 0.363183 0.009084 O\n0.435786 0.363183 0.490916 O\n0.064214 0.636817 0.990916 O\n0.460805 0.363608 0.310173 O\n0.039196 0.636392 0.810173 O\n0.539195 0.636392 0.689827 O\n0.960804 0.363608 0.189827 O\n0.851964 0.399871 0.312596 O\n0.648037 0.600129 0.812597 O\n0.148036 0.600129 0.687404 O\n0.351963 0.399871 0.187403 O\n0.529704 0.893037 0.400504 O\n0.970296 0.106964 0.900504 O\n0.470296 0.106963 0.599496 O\n0.029704 0.893036 0.099496 O\n0.623059 0.536358 0.388892 O\n0.876941 0.463643 0.888893 O\n0.376941 0.463642 0.611108 O\n0.123059 0.536357 0.111107 O\n0.132428 0.089017 0.389877 O\n0.367570 0.910983 0.889878 O\n0.867572 0.910983 0.610123 O\n0.632430 0.089017 0.110122 O\n0.074582 0.633991 0.389985 O\n0.425420 0.366010 0.889984 O\n0.925418 0.366009 0.610015 O\n0.574580 0.633990 0.110016 O\n0.012741 0.125406 0.508543 O\n0.487259 0.874595 0.008543 O\n0.987259 0.874594 0.491457 O\n0.512741 0.125405 0.991457 O\n0.452650 0.584002 0.294960 O\n0.047351 0.415999 0.794960 O\n0.547350 0.415998 0.705040 O\n0.952649 0.584001 0.205040 O\n0.542137 0.124569 0.390309 O\n0.957863 0.875432 0.890309 O\n0.457863 0.875431 0.609691 O\n0.042137 0.124568 0.109691 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.8979800782750225,
"density_atomic": 0.048273729940994936,
"volume": 3811.5969125423603,
"volume_molar": 12.474985395495382,
"formula_full": "Rb64 Mn40 O80",
"formula_reduced": "Rb8Mn5O10",
"formula_anonymous": "A5B8C10",
"energy": -1136.03596044,
"energy_per_atom": -6.174108480652174,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1014.35596044,
"band_gap": 0.8201999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 184.003511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.284000Z",
"spacegroup": 14
},
{
"id": "mp-1199160",
"created_at": "2022-09-04T14:42:04.175910Z",
"structure_string": "Co12 B44 H4 O80\n1.0\n7.749038 0.000000 0.000000\n0.000000 8.243682 0.000000\n0.000000 0.000000 17.621778\nCo B H O\n12 44 4 80\ndirect\n0.000000 0.674418 0.843450 Co\n0.500000 0.325582 0.343450 Co\n0.500000 0.961181 0.204769 Co\n0.000000 0.038819 0.704769 Co\n0.500000 0.854679 0.756376 Co\n0.000000 0.145321 0.256376 Co\n0.500000 0.226934 0.626992 Co\n0.000000 0.773066 0.126992 Co\n0.000000 0.264068 0.959801 Co\n0.500000 0.735932 0.459801 Co\n0.500000 0.439935 0.898761 Co\n0.000000 0.560065 0.398761 Co\n0.664815 0.789405 0.909957 B\n0.335185 0.789405 0.909957 B\n0.835185 0.210595 0.409957 B\n0.164815 0.210595 0.409957 B\n0.824957 0.018643 0.842732 B\n0.175043 0.018643 0.842732 B\n0.675043 0.981357 0.342732 B\n0.324957 0.981357 0.342732 B\n0.831251 0.600943 0.999483 B\n0.168749 0.600943 0.999483 B\n0.668749 0.399057 0.499483 B\n0.331251 0.399057 0.499483 B\n0.662987 0.085565 0.961265 B\n0.337013 0.085565 0.961265 B\n0.837013 0.914435 0.461265 B\n0.162987 0.914435 0.461265 B\n0.668644 0.350932 0.038954 B\n0.331356 0.350932 0.038954 B\n0.831356 0.649068 0.538954 B\n0.168644 0.649068 0.538954 B\n0.835644 0.148309 0.558169 B\n0.164356 0.148309 0.558169 B\n0.664356 0.851691 0.058169 B\n0.335644 0.851691 0.058169 B\n0.832824 0.101798 0.095128 B\n0.167176 0.101798 0.095128 B\n0.667176 0.898202 0.595128 B\n0.332824 0.898202 0.595128 B\n0.665053 0.506293 0.753261 B\n0.334947 0.506293 0.753261 B\n0.834947 0.493707 0.253261 B\n0.165053 0.493707 0.253261 B\n0.831149 0.714040 0.685446 B\n0.168851 0.714040 0.685446 B\n0.668851 0.285960 0.185446 B\n0.331149 0.285960 0.185446 B\n0.661003 0.586777 0.134359 B\n0.338997 0.586777 0.134359 B\n0.838997 0.413223 0.634359 B\n0.161003 0.413223 0.634359 B\n0.669651 0.239980 0.763190 B\n0.330349 0.239980 0.763190 B\n0.830349 0.760020 0.263190 B\n0.169651 0.760020 0.263190 B\n0.892621 0.376739 0.834007 H\n0.107379 0.376739 0.834007 H\n0.607379 0.623261 0.334007 H\n0.392621 0.623261 0.334007 H\n0.806334 0.676771 0.924742 O\n0.193666 0.676771 0.924742 O\n0.693666 0.323229 0.424742 O\n0.306334 0.323229 0.424742 O\n0.696067 0.874994 0.272573 O\n0.303933 0.874994 0.272573 O\n0.803933 0.125006 0.772573 O\n0.196067 0.125006 0.772573 O\n0.695140 0.832411 0.671878 O\n0.304860 0.832411 0.671878 O\n0.804860 0.167589 0.171878 O\n0.195140 0.167589 0.171878 O\n0.500000 0.584827 0.746736 O\n0.000000 0.415173 0.246736 O\n0.500000 0.205765 0.185481 O\n0.000000 0.794235 0.685481 O\n0.000000 0.941569 0.833794 O\n0.500000 0.058431 0.333794 O\n0.500000 0.892705 0.093488 O\n0.000000 0.107295 0.593488 O\n0.806667 0.618726 0.754027 O\n0.193333 0.618726 0.754027 O\n0.693333 0.381274 0.254027 O\n0.306667 0.381274 0.254027 O\n0.500000 0.394191 0.008642 O\n0.000000 0.605809 0.508642 O\n0.808275 0.118325 0.911610 O\n0.191725 0.118325 0.911610 O\n0.691725 0.881675 0.411610 O\n0.308275 0.881675 0.411610 O\n0.000000 0.145687 0.063504 O\n0.500000 0.854313 0.563504 O\n0.801272 0.426765 0.994040 O\n0.198728 0.426765 0.994040 O\n0.698728 0.573235 0.494040 O\n0.301272 0.573235 0.494040 O\n0.500000 0.699874 0.906356 O\n0.000000 0.300126 0.406356 O\n0.691534 0.888897 0.842276 O\n0.308466 0.888897 0.842276 O\n0.808466 0.111103 0.342276 O\n0.191534 0.111103 0.342276 O\n0.674212 0.382121 0.815131 O\n0.325788 0.382121 0.815131 O\n0.825788 0.617879 0.315131 O\n0.174212 0.617879 0.315131 O\n0.695166 0.369315 0.689402 O\n0.304834 0.369315 0.689402 O\n0.804834 0.630685 0.189402 O\n0.195166 0.630685 0.189402 O\n0.500000 0.360359 0.531786 O\n0.000000 0.639641 0.031786 O\n0.693759 0.074088 0.598371 O\n0.306241 0.074088 0.598371 O\n0.806241 0.925912 0.098371 O\n0.193759 0.925912 0.098371 O\n0.665184 0.906134 0.978199 O\n0.334816 0.906134 0.978199 O\n0.834816 0.093867 0.478199 O\n0.165184 0.093867 0.478199 O\n0.697085 0.170570 0.039260 O\n0.302915 0.170570 0.039260 O\n0.802915 0.829430 0.539260 O\n0.197085 0.829430 0.539260 O\n0.680351 0.408671 0.119192 O\n0.319649 0.408671 0.119192 O\n0.819649 0.591329 0.619192 O\n0.180351 0.591329 0.619192 O\n0.696582 0.670160 0.057928 O\n0.303418 0.670160 0.057928 O\n0.803418 0.329840 0.557928 O\n0.196582 0.329840 0.557928 O\n0.500000 0.135994 0.930825 O\n0.000000 0.864006 0.430825 O\n0.500000 0.167234 0.748794 O\n0.000000 0.832766 0.248794 O\n0.000000 0.411562 0.860360 O\n0.500000 0.588438 0.360360 O\n0.500000 0.628219 0.165726 O\n0.000000 0.371781 0.665726 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Co",
"B",
"H",
"O"
],
"chemical_system": "B-Co-H-O",
"density": 3.6389486528505346,
"density_atomic": 0.12436818284880542,
"volume": 1125.6898411887082,
"volume_molar": 4.842187625528889,
"formula_full": "Co12 B44 H4 O80",
"formula_reduced": "Co3B11HO20",
"formula_anonymous": "AB3C11D20",
"energy": -1136.81567803,
"energy_per_atom": -8.120111985928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.19967803,
"band_gap": 2.1750000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0038304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.249000Z",
"spacegroup": 31
}
]
}