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{
"id": "mp-1199409",
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"structure_string": "Si8 B4 P4 H112 C36\n1.0\n15.846284 0.000000 0.000000\n0.000000 9.431222 0.000000\n0.000000 3.990554 12.968297\nSi B P H C\n8 4 4 112 36\ndirect\n0.362307 0.192111 0.812996 Si\n0.862307 0.807889 0.687004 Si\n0.637693 0.807889 0.187004 Si\n0.137693 0.192111 0.312996 Si\n0.222008 0.455360 0.762670 Si\n0.722008 0.544640 0.737330 Si\n0.777992 0.544640 0.237330 Si\n0.277992 0.455360 0.262670 Si\n0.169302 0.045446 0.704387 B\n0.669302 0.954554 0.795613 B\n0.830698 0.954554 0.295613 B\n0.330698 0.045446 0.204387 B\n0.167635 0.114272 0.824036 P\n0.667635 0.885728 0.675964 P\n0.832365 0.885728 0.175964 P\n0.332365 0.114272 0.324036 P\n0.108746 0.961783 0.715142 H\n0.608746 0.038217 0.784858 H\n0.891254 0.038217 0.284858 H\n0.391254 0.961783 0.215142 H\n0.236001 0.981169 0.705097 H\n0.736001 0.018831 0.794903 H\n0.763999 0.018831 0.294903 H\n0.263999 0.981169 0.205097 H\n0.161120 0.154380 0.630017 H\n0.661120 0.845620 0.869983 H\n0.838880 0.845620 0.369983 H\n0.338880 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0.633326 H\n0.893054 0.643446 0.866674 H\n0.606946 0.643446 0.366674 H\n0.106946 0.356554 0.133326 H\n0.347468 0.184356 0.631393 H\n0.847468 0.815644 0.868607 H\n0.652532 0.815644 0.368607 H\n0.152532 0.184356 0.131393 H\n0.424407 0.255931 0.963739 H\n0.924407 0.744069 0.536261 H\n0.575593 0.744069 0.036261 H\n0.075593 0.255931 0.463739 H\n0.442670 0.404883 0.849130 H\n0.942670 0.595117 0.650870 H\n0.557330 0.595117 0.150870 H\n0.057330 0.404883 0.349130 H\n0.501217 0.237237 0.873352 H\n0.001217 0.762763 0.626648 H\n0.498783 0.762763 0.126648 H\n0.998783 0.237237 0.373352 H\n0.448909 0.969664 0.863374 H\n0.948909 0.030336 0.636626 H\n0.551091 0.030336 0.136626 H\n0.051091 0.969664 0.363374 H\n0.343999 0.917411 0.841425 H\n0.843999 0.082589 0.658575 H\n0.656001 0.082589 0.158575 H\n0.156001 0.917411 0.341425 H\n0.370648 0.959331 0.958761 H\n0.870648 0.040669 0.541239 H\n0.629352 0.040669 0.041239 H\n0.129352 0.959331 0.458761 H\n0.163530 0.516906 0.917132 H\n0.663530 0.483094 0.582868 H\n0.836470 0.483094 0.082868 H\n0.336470 0.516906 0.417132 H\n0.079276 0.484526 0.839441 H\n0.579276 0.515474 0.660559 H\n0.920724 0.515474 0.160559 H\n0.420724 0.484526 0.339441 H\n0.138260 0.651957 0.799192 H\n0.638260 0.348043 0.700808 H\n0.861740 0.348043 0.200808 H\n0.361740 0.651957 0.299192 H\n0.368378 0.556314 0.707503 H\n0.868378 0.443686 0.792497 H\n0.631622 0.443686 0.292497 H\n0.131622 0.556314 0.207503 H\n0.339004 0.584650 0.827554 H\n0.839004 0.415350 0.672446 H\n0.660996 0.415350 0.172446 H\n0.160996 0.584650 0.327554 H\n0.292560 0.693831 0.711004 H\n0.792560 0.306169 0.788996 H\n0.707440 0.306169 0.288996 H\n0.207440 0.693831 0.211004 H\n0.173804 0.600603 0.588497 H\n0.673804 0.399397 0.911503 H\n0.826196 0.399397 0.411503 H\n0.326196 0.600603 0.088497 H\n0.122321 0.425449 0.625866 H\n0.622321 0.574551 0.874134 H\n0.877679 0.574551 0.374134 H\n0.377679 0.425449 0.125866 H\n0.228401 0.437864 0.583149 H\n0.728401 0.562136 0.916851 H\n0.771599 0.562136 0.416851 H\n0.271599 0.437864 0.083149 H\n0.248004 0.250278 0.833231 C\n0.748004 0.749722 0.666769 C\n0.751996 0.749722 0.166769 C\n0.251996 0.250278 0.333231 C\n0.170234 0.958193 0.942009 C\n0.670234 0.041807 0.557991 C\n0.829766 0.041807 0.057991 C\n0.329766 0.958193 0.442009 C\n0.062707 0.186566 0.837504 C\n0.562707 0.813434 0.662496 C\n0.937293 0.813434 0.162496 C\n0.437293 0.186566 0.337504 C\n0.391598 0.236777 0.672366 C\n0.891598 0.763223 0.827634 C\n0.608402 0.763223 0.327634 C\n0.108402 0.236777 0.172366 C\n0.438802 0.283887 0.880860 C\n0.938802 0.716113 0.619140 C\n0.561198 0.716113 0.119140 C\n0.061198 0.283887 0.380860 C\n0.381665 0.989084 0.875113 C\n0.881665 0.010916 0.624887 C\n0.618335 0.010916 0.124887 C\n0.118335 0.989084 0.375113 C\n0.142759 0.531870 0.837335 C\n0.642759 0.468130 0.662665 C\n0.857241 0.468130 0.162665 C\n0.357241 0.531870 0.337335 C\n0.315594 0.581907 0.751881 C\n0.815594 0.418093 0.748119 C\n0.684406 0.418093 0.248119 C\n0.184406 0.581907 0.251881 C\n0.182745 0.481451 0.627674 C\n0.682745 0.518549 0.872326 C\n0.817255 0.518549 0.372326 C\n0.317255 0.481451 0.127674 C\n",
"nsites": 164,
"nelements": 5,
"elements": [
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"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Si",
"density": 0.8028890567861128,
"density_atomic": 0.08461853399247089,
"volume": 1938.1096819119111,
"volume_molar": 7.116810556580704,
"formula_full": "Si8 B4 P4 H112 C36",
"formula_reduced": "Si2BPH28C9",
"formula_anonymous": "ABC2D9E28",
"energy": -836.37869655,
"energy_per_atom": -5.099870100914634,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -836.37869655,
"band_gap": 5.16,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:34:30.280000Z",
"spacegroup": 14
},
{
"id": "mp-680306",
"created_at": "2022-09-04T14:39:35.380177Z",
"structure_string": "Rb56 Si40 O68\n1.0\n8.000233 0.000000 0.000000\n0.000000 14.730443 0.000000\n0.000000 6.954067 32.231335\nRb Si O\n56 40 68\ndirect\n0.946438 0.204049 0.742495 Rb\n0.402340 0.420937 0.287667 Rb\n0.361448 0.799440 0.639311 Rb\n0.030604 0.177936 0.628549 Rb\n0.136668 0.574024 0.215341 Rb\n0.097660 0.920937 0.787667 Rb\n0.861448 0.700560 0.860689 Rb\n0.098715 0.209040 0.855418 Rb\n0.401285 0.709040 0.355418 Rb\n0.011037 0.705512 0.741866 Rb\n0.632300 0.856559 0.527756 Rb\n0.457358 0.050999 0.933876 Rb\n0.902340 0.079063 0.212333 Rb\n0.509756 0.491755 0.066359 Rb\n0.363332 0.074024 0.715341 Rb\n0.597660 0.579063 0.712333 Rb\n0.629317 0.626622 0.467063 Rb\n0.490244 0.508245 0.933641 Rb\n0.870683 0.126622 0.967063 Rb\n0.042642 0.550999 0.433876 Rb\n0.444976 0.552520 0.609852 Rb\n0.598715 0.290960 0.644582 Rb\n0.370683 0.373378 0.532937 Rb\n0.947907 0.680536 0.615614 Rb\n0.129317 0.873378 0.032937 Rb\n0.469396 0.677936 0.128549 Rb\n0.132300 0.643441 0.972244 Rb\n0.553562 0.704049 0.242495 Rb\n0.901285 0.790960 0.144582 Rb\n0.863332 0.425976 0.784659 Rb\n0.552093 0.180536 0.115614 Rb\n0.969396 0.822064 0.371451 Rb\n0.516225 0.050400 0.608185 Rb\n0.052093 0.319464 0.384386 Rb\n0.488963 0.205512 0.241866 Rb\n0.867700 0.356559 0.027756 Rb\n0.367700 0.143441 0.472244 Rb\n0.944976 0.947480 0.890148 Rb\n0.530604 0.322064 0.871451 Rb\n0.638552 0.200560 0.360689 Rb\n0.983775 0.550400 0.108185 Rb\n0.483775 0.949600 0.391815 Rb\n0.009756 0.008245 0.433641 Rb\n0.053562 0.795951 0.257505 Rb\n0.555024 0.447480 0.390148 Rb\n0.511037 0.794488 0.758134 Rb\n0.138552 0.299440 0.139311 Rb\n0.055024 0.052520 0.109852 Rb\n0.990244 0.991755 0.566359 Rb\n0.636668 0.925976 0.284659 Rb\n0.016225 0.449600 0.891815 Rb\n0.446438 0.295951 0.757505 Rb\n0.988963 0.294488 0.258134 Rb\n0.542642 0.949001 0.066124 Rb\n0.957358 0.449001 0.566124 Rb\n0.447907 0.819464 0.884386 Rb\n0.104623 0.935393 0.675840 Si\n0.816366 0.474478 0.301345 Si\n0.762238 0.854308 0.654044 Si\n0.706881 0.145650 0.840559 Si\n0.395377 0.435393 0.175840 Si\n0.270845 0.154203 0.020171 Si\n0.293119 0.854350 0.159441 Si\n0.237762 0.145692 0.345956 Si\n0.227506 0.985571 0.298214 Si\n0.895377 0.064607 0.324160 Si\n0.737762 0.354308 0.154044 Si\n0.641133 0.939722 0.173675 Si\n0.514343 0.247882 0.992515 Si\n0.772494 0.014429 0.701786 Si\n0.485657 0.752118 0.007485 Si\n0.789052 0.180521 0.476340 Si\n0.210948 0.819479 0.523660 Si\n0.710948 0.680521 0.976340 Si\n0.262238 0.645692 0.845956 Si\n0.255914 0.772445 0.457464 Si\n0.858867 0.439722 0.673675 Si\n0.727506 0.514429 0.201786 Si\n0.770845 0.345797 0.479829 Si\n0.604623 0.564607 0.824160 Si\n0.183634 0.525522 0.698655 Si\n0.141133 0.560278 0.326325 Si\n0.744086 0.227555 0.542536 Si\n0.229155 0.654203 0.520171 Si\n0.206881 0.354350 0.659441 Si\n0.985657 0.747882 0.492515 Si\n0.729155 0.845797 0.979829 Si\n0.014343 0.252118 0.507485 Si\n0.755914 0.727555 0.042536 Si\n0.289052 0.319479 0.023660 Si\n0.793119 0.645650 0.340559 Si\n0.316366 0.025522 0.198655 Si\n0.272494 0.485571 0.798214 Si\n0.358867 0.060278 0.826325 Si\n0.244086 0.272445 0.957464 Si\n0.683634 0.974478 0.801345 Si\n0.706594 0.885749 0.605750 O\n0.247298 0.622021 0.671373 O\n0.004111 0.636805 0.339812 O\n0.723248 0.980934 0.751487 O\n0.520739 0.504247 0.198936 O\n0.762228 0.247270 0.815231 O\n0.737772 0.747270 0.315231 O\n0.790826 0.617173 0.182736 O\n0.978672 0.511847 0.695860 O\n0.722971 0.625031 0.788976 O\n0.803393 0.997602 0.362987 O\n0.495889 0.136805 0.839812 O\n0.264313 0.614444 0.290491 O\n0.020739 0.995753 0.301064 O\n0.223248 0.519066 0.748513 O\n0.752702 0.377979 0.328627 O\n0.478672 0.988153 0.804140 O\n0.028031 0.135861 0.342284 O\n0.793406 0.385749 0.105750 O\n0.222971 0.874969 0.711024 O\n0.277029 0.374969 0.211024 O\n0.773481 0.499818 0.632086 O\n0.185607 0.565480 0.820195 O\n0.696607 0.497602 0.862987 O\n0.237772 0.752730 0.184769 O\n0.764313 0.885556 0.209509 O\n0.521328 0.011847 0.195860 O\n0.685607 0.934520 0.679805 O\n0.735687 0.385556 0.709509 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O\n0.021328 0.488153 0.304140 O\n0.797016 0.252695 0.177839 O\n0.504111 0.863195 0.160188 O\n0.726519 0.999818 0.132086 O\n0.202984 0.747305 0.822161 O\n0.227026 0.880447 0.111966 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.0591444456892707,
"density_atomic": 0.04317646779414221,
"volume": 3798.365368420666,
"volume_molar": 13.947738357645434,
"formula_full": "Rb56 Si40 O68",
"formula_reduced": "Rb14Si10O17",
"formula_anonymous": "A10B14C17",
"energy": -967.14364855,
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"energy_uncorrected": -920.42764855,
"band_gap": 1.4386,
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"updated_at": "2021-11-28T01:34:30.863000Z",
"spacegroup": 14
},
{
"id": "mp-699393",
"created_at": "2022-09-04T14:42:11.966217Z",
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H\n0.815518 0.685924 0.921721 H\n0.565988 0.164020 0.975866 H\n0.598281 0.164235 0.524936 H\n0.871016 0.686988 0.576483 H\n0.844621 0.601633 0.446804 H\n0.667535 0.251924 0.060946 H\n0.880178 0.666546 0.050209 H\n0.748076 0.415611 0.060946 H\n0.627563 0.132676 0.094190 H\n0.589210 0.043075 0.737159 H\n0.747707 0.332359 0.437359 H\n0.617730 0.999404 0.885197 H\n0.867324 0.494887 0.094190 H\n0.835765 0.434046 0.524936 H\n0.835980 0.401969 0.975866 H\n0.963582 0.656792 0.740091 H\n0.693210 0.036418 0.740091 H\n0.865394 0.371119 0.409038 H\n0.956925 0.546135 0.737159 H\n0.757013 0.155379 0.446804 H\n0.000596 0.618325 0.885197 H\n0.844752 0.243621 0.052214 H\n0.786368 0.119822 0.050209 H\n0.815973 0.128984 0.576483 H\n0.956953 0.410804 0.762856 H\n0.870406 0.184482 0.921721 H\n0.880942 0.213177 0.448050 H\n0.965094 0.307586 0.760447 H\n0.001922 0.383018 0.615305 H\n0.051926 0.647255 0.302793 C\n0.182231 0.814125 0.484068 C\n0.185632 0.818682 0.014411 C\n0.050848 0.403957 0.197263 C\n0.182437 0.635751 0.513149 C\n0.353109 0.949152 0.197263 C\n0.184139 0.547326 0.990227 C\n0.363186 0.815861 0.990227 C\n0.181318 0.366950 0.014411 C\n0.185875 0.368106 0.484068 C\n0.453314 0.817563 0.513149 C\n0.364249 0.546686 0.513149 C\n0.595328 0.948074 0.302793 C\n0.452674 0.636814 0.990227 C\n0.352745 0.404672 0.302793 C\n0.631894 0.817769 0.484068 C\n0.404672 0.352745 0.802793 C\n0.633050 0.814368 0.014411 C\n0.368106 0.185875 0.984068 C\n0.596043 0.646891 0.197263 C\n0.366950 0.181318 0.514411 C\n0.646891 0.596043 0.697263 C\n0.546686 0.364249 0.013149 C\n0.403957 0.050848 0.697263 C\n0.636814 0.452674 0.490227 C\n0.547326 0.184139 0.490227 C\n0.814368 0.633050 0.514411 C\n0.817769 0.631894 0.984068 C\n0.635751 0.182437 0.013149 C\n0.817563 0.453314 0.013149 C\n0.647255 0.051926 0.802793 C\n0.815861 0.363186 0.490227 C\n0.948074 0.595328 0.802793 C\n0.814125 0.182231 0.984068 C\n0.818682 0.185632 0.514411 C\n0.949152 0.353109 0.697263 C\n0.254552 0.743159 0.248207 N\n0.256841 0.511393 0.248207 N\n0.488607 0.745448 0.248207 N\n0.511393 0.256841 0.748207 N\n0.745448 0.488607 0.748207 N\n0.743159 0.254552 0.748207 N\n",
"nsites": 164,
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"elements": [
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],
"chemical_system": "C-H-N-Si-Yb",
"density": 0.9423048801366097,
"density_atomic": 0.07112943077754723,
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"volume_molar": 8.466454313171523,
"formula_full": "Yb2 Si12 H108 C36 N6",
"formula_reduced": "YbSi6H54(C6N)3",
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"energy": -860.28193304,
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"updated_at": "2021-11-28T01:35:44.064000Z",
"spacegroup": 159
},
{
"id": "mp-645405",
"created_at": "2022-09-04T14:39:23.365845Z",
"structure_string": "Rb12 Li2 Pr22 Se24 Cl32 O72\n1.0\n-8.058455 8.058455 12.599747\n8.058455 -8.058455 12.599747\n8.058455 8.058455 -12.599747\nRb Li Pr Se Cl O\n12 2 22 24 32 72\ndirect\n0.379923 0.629391 0.009314 Rb\n0.876312 0.376312 0.252625 Rb\n0.129391 0.879923 0.009314 Rb\n0.629391 0.620077 0.249468 Rb\n0.376312 0.123688 0.500000 Rb\n0.620077 0.370609 0.990686 Rb\n0.623688 0.876312 0.500000 Rb\n0.370609 0.379923 0.750532 Rb\n0.123688 0.623688 0.747375 Rb\n0.870609 0.120077 0.990686 Rb\n0.120077 0.129391 0.249468 Rb\n0.879923 0.870609 0.750532 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.750000 0.493056 0.743056 Pr\n0.506944 0.250000 0.256944 Pr\n0.250000 0.993056 0.743056 Pr\n0.497512 0.997512 0.742508 Pr\n0.006944 0.750000 0.256944 Pr\n0.250000 0.506944 0.256944 Pr\n0.997512 0.255005 0.500000 Pr\n0.993056 0.250000 0.743056 Pr\n0.500000 0.500000 0.500000 Pr\n0.244995 0.502488 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.744995 0.244995 0.742508 Pr\n0.755005 0.497512 0.500000 Pr\n0.750000 0.006944 0.256944 Pr\n0.750000 0.750000 0.000000 Pr\n0.002488 0.744995 0.500000 Pr\n0.493056 0.750000 0.743056 Pr\n0.255005 0.755005 0.257492 Pr\n0.502488 0.002488 0.257492 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.250000 0.250000 0.000000 Pr\n0.436130 0.720940 0.500000 Se\n0.038486 0.010328 0.728838 Se\n0.220940 0.936130 0.500000 Se\n0.538486 0.809648 0.028158 Se\n0.309648 0.038486 0.028158 Se\n0.779060 0.063870 0.500000 Se\n0.218510 0.489672 0.028158 Se\n0.989672 0.718510 0.028158 Se\n0.010328 0.281490 0.971842 Se\n0.063870 0.563870 0.284810 Se\n0.718510 0.690352 0.728838 Se\n0.809648 0.781490 0.271162 Se\n0.720940 0.220940 0.284810 Se\n0.936130 0.436130 0.715190 Se\n0.461514 0.190352 0.971842 Se\n0.690352 0.961514 0.971842 Se\n0.563870 0.279060 0.500000 Se\n0.279060 0.779060 0.715190 Se\n0.510328 0.538486 0.728838 Se\n0.190352 0.218510 0.728838 Se\n0.489672 0.461514 0.271162 Se\n0.961514 0.989672 0.271162 Se\n0.281490 0.309648 0.271162 Se\n0.781490 0.510328 0.971842 Se\n0.582105 0.310085 0.741942 Cl\n0.184501 0.684501 0.021781 Cl\n0.077160 0.077160 0.000000 Cl\n0.159837 0.417895 0.727979 Cl\n0.577160 0.577160 0.000000 Cl\n0.931858 0.189915 0.272021 Cl\n0.075843 0.575843 0.500000 Cl\n0.422840 0.422840 0.000000 Cl\n0.684501 0.662720 0.500000 Cl\n0.924157 0.424157 0.500000 Cl\n0.575843 0.075843 0.500000 Cl\n0.068142 0.810085 0.727979 Cl\n0.922840 0.922840 0.000000 Cl\n0.662720 0.162720 0.978219 Cl\n0.917895 0.659837 0.727979 Cl\n0.082105 0.340163 0.272021 Cl\n0.424157 0.924157 0.500000 Cl\n0.810085 0.082105 0.741942 Cl\n0.162720 0.184501 0.500000 Cl\n0.189915 0.917895 0.258058 Cl\n0.659837 0.931858 0.741942 Cl\n0.815499 0.315499 0.978219 Cl\n0.837280 0.815499 0.500000 Cl\n0.337280 0.837280 0.021781 Cl\n0.417895 0.689915 0.258058 Cl\n0.840163 0.582105 0.272021 Cl\n0.689915 0.431858 0.272021 Cl\n0.340163 0.068142 0.258058 Cl\n0.315499 0.337280 0.500000 Cl\n0.431858 0.159837 0.741942 Cl\n0.310085 0.568142 0.727979 Cl\n0.568142 0.840163 0.258058 Cl\n0.405061 0.318510 0.328395 O\n0.182601 0.564053 0.376272 O\n0.576666 0.490116 0.671605 O\n0.923334 0.594939 0.913449 O\n0.806066 0.428507 0.869828 O\n0.817399 0.435947 0.623728 O\n0.193671 0.817399 0.381453 O\n0.737221 0.574633 0.913522 O\n0.594393 0.374051 0.500000 O\n0.806329 0.182601 0.618547 O\n0.762779 0.676301 0.837412 O\n0.558679 0.936238 0.130172 O\n0.161111 0.074633 0.837412 O\n0.693671 0.312218 0.376272 O\n0.306066 0.436238 0.377559 O\n0.925367 0.762779 0.086478 O\n0.076666 0.405061 0.086551 O\n0.509884 0.181490 0.086551 O\n0.823699 0.737221 0.162588 O\n0.681490 0.009884 0.086551 O\n0.009884 0.923334 0.328395 O\n0.374051 0.874051 0.779658 O\n0.490116 0.818510 0.913449 O\n0.423334 0.509884 0.328395 O\n0.661112 0.823699 0.086478 O\n0.941321 0.071493 0.377559 O\n0.564053 0.187782 0.381453 O\n0.094393 0.594393 0.220342 O\n0.318510 0.990116 0.913449 O\n0.436238 0.058679 0.130172 O\n0.094939 0.423334 0.913449 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O\n0.936238 0.806066 0.377559 O\n0.058679 0.928507 0.622441 O\n0.176301 0.262779 0.837412 O\n0.905061 0.576666 0.086551 O\n0.435947 0.812218 0.618547 O\n0.071493 0.693934 0.130172 O\n0.425367 0.338888 0.162588 O\n0.594939 0.681490 0.671605 O\n",
"nsites": 164,
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"elements": [
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"O"
],
"chemical_system": "Cl-Li-O-Pr-Rb-Se",
"density": 4.221793368630846,
"density_atomic": 0.050109314536245064,
"volume": 3272.84461018471,
"volume_molar": 12.018006663499788,
"formula_full": "Rb12 Li2 Pr22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1009.96789267,
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"energy_uncorrected": -940.85589267,
"band_gap": 3.2871,
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"updated_at": "2021-11-28T01:34:25.463000Z",
"spacegroup": 140
},
{
"id": "mp-1199786",
"created_at": "2022-09-04T14:39:58.280599Z",
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{
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}