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"count": 146323,
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"results": [
{
"id": "mp-1202312",
"created_at": "2022-09-04T14:39:49.476357Z",
"structure_string": "Si16 Sb4 H152 C56 Cl4\n1.0\n12.456784 0.000000 0.000000\n0.000000 13.223103 0.000000\n-6.795498 0.000000 17.296436\nSi Sb H C Cl\n16 4 152 56 4\ndirect\n0.373347 0.251437 0.545687 Si\n0.373347 0.248563 0.045687 Si\n0.626653 0.748563 0.454313 Si\n0.626653 0.751437 0.954313 Si\n0.466176 0.139050 0.711875 Si\n0.466176 0.360950 0.211875 Si\n0.533824 0.860950 0.288125 Si\n0.533824 0.639050 0.788125 Si\n0.068429 0.362187 0.682612 Si\n0.068429 0.137813 0.182612 Si\n0.931571 0.637813 0.317388 Si\n0.931571 0.862187 0.817388 Si\n0.903886 0.234435 0.534201 Si\n0.903886 0.265565 0.034201 Si\n0.096114 0.765565 0.465799 Si\n0.096114 0.734435 0.965799 Si\n0.172678 0.148959 0.604111 Sb\n0.172678 0.351041 0.104111 Sb\n0.827322 0.851041 0.395889 Sb\n0.827322 0.648959 0.895889 Sb\n0.345608 0.289734 0.666793 H\n0.345608 0.210266 0.166793 H\n0.654392 0.710266 0.333207 H\n0.654392 0.789734 0.833207 H\n0.437630 0.164416 0.450490 H\n0.437630 0.335584 0.950490 H\n0.562370 0.835584 0.549510 H\n0.562370 0.664416 0.049510 H\n0.364773 0.078248 0.489753 H\n0.364773 0.421752 0.989753 H\n0.635227 0.921752 0.510247 H\n0.635227 0.578248 0.010247 H\n0.510440 0.111656 0.543646 H\n0.510440 0.388344 0.043646 H\n0.489560 0.888344 0.456354 H\n0.489560 0.611656 0.956354 H\n0.561345 0.345760 0.609215 H\n0.561345 0.154240 0.109215 H\n0.438655 0.654240 0.390785 H\n0.438655 0.845760 0.890785 H\n0.440524 0.428763 0.580211 H\n0.440524 0.071237 0.080211 H\n0.559476 0.571237 0.419789 H\n0.559476 0.928763 0.919789 H\n0.490781 0.378205 0.510056 H\n0.490781 0.121795 0.010056 H\n0.509219 0.621795 0.489944 H\n0.509219 0.878205 0.989944 H\n0.256679 0.311222 0.414720 H\n0.256679 0.188778 0.914720 H\n0.743321 0.688778 0.585280 H\n0.743321 0.811222 0.085280 H\n0.204587 0.366386 0.482655 H\n0.204587 0.133614 0.982655 H\n0.795413 0.633614 0.517345 H\n0.795413 0.866386 0.017345 H\n0.167168 0.239525 0.450399 H\n0.167168 0.260475 0.950399 H\n0.832832 0.760475 0.549601 H\n0.832832 0.739525 0.049601 H\n0.393605 0.140843 0.821295 H\n0.393605 0.359157 0.321295 H\n0.606395 0.859157 0.178705 H\n0.606395 0.640843 0.678705 H\n0.489387 0.244132 0.828478 H\n0.489387 0.255868 0.328478 H\n0.510613 0.755868 0.171522 H\n0.510613 0.744132 0.671522 H\n0.545252 0.119982 0.853513 H\n0.545252 0.380018 0.353513 H\n0.454748 0.880018 0.146487 H\n0.454748 0.619982 0.646487 H\n0.632277 0.255168 0.726755 H\n0.632277 0.244832 0.226755 H\n0.367723 0.744832 0.273245 H\n0.367723 0.755168 0.773245 H\n0.626995 0.157545 0.659568 H\n0.626995 0.342455 0.159568 H\n0.373005 0.842455 0.340432 H\n0.373005 0.657545 0.840432 H\n0.678584 0.131360 0.760087 H\n0.678584 0.368640 0.260087 H\n0.321416 0.868640 0.239913 H\n0.321416 0.631360 0.739913 H\n0.514219 0.956751 0.736354 H\n0.514219 0.543249 0.236354 H\n0.485781 0.043249 0.263646 H\n0.485781 0.456751 0.763646 H\n0.450158 0.979306 0.635424 H\n0.450158 0.520694 0.135424 H\n0.549842 0.020694 0.364576 H\n0.549842 0.479306 0.864576 H\n0.362799 0.973158 0.693114 H\n0.362799 0.526842 0.193114 H\n0.637201 0.026842 0.306886 H\n0.637201 0.473158 0.806886 H\n0.079249 0.330466 0.556673 H\n0.079249 0.169534 0.056673 H\n0.920751 0.669534 0.443327 H\n0.920751 0.830466 0.943327 H\n0.215645 0.422185 0.802904 H\n0.215645 0.077815 0.302904 H\n0.784355 0.577815 0.197096 H\n0.784355 0.922185 0.697096 H\n0.277527 0.409041 0.731255 H\n0.277527 0.090959 0.231255 H\n0.722473 0.590959 0.268745 H\n0.722473 0.909041 0.768745 H\n0.255005 0.299753 0.780631 H\n0.255005 0.200247 0.280631 H\n0.744995 0.700247 0.219369 H\n0.744995 0.799753 0.719369 H\n0.982297 0.369581 0.783527 H\n0.982297 0.130419 0.283527 H\n0.017703 0.630419 0.216473 H\n0.017703 0.869581 0.716473 H\n0.002831 0.241942 0.760722 H\n0.002831 0.258058 0.260722 H\n0.997169 0.758058 0.239278 H\n0.997169 0.741942 0.739278 H\n0.883259 0.313407 0.698811 H\n0.883259 0.186593 0.198811 H\n0.116741 0.686593 0.301189 H\n0.116741 0.813407 0.801189 H\n0.934276 0.505310 0.613630 H\n0.934276 0.994690 0.113630 H\n0.065724 0.494690 0.386370 H\n0.065724 0.005310 0.886370 H\n0.074495 0.520865 0.610760 H\n0.074495 0.979135 0.110760 H\n0.925505 0.479135 0.389240 H\n0.925505 0.020865 0.889240 H\n0.049471 0.547461 0.696862 H\n0.049471 0.952539 0.196862 H\n0.950529 0.452539 0.303138 H\n0.950529 0.047461 0.803138 H\n0.808170 0.175082 0.399796 H\n0.808170 0.324918 0.899796 H\n0.191830 0.824918 0.600204 H\n0.191830 0.675082 0.100204 H\n0.952000 0.129966 0.436596 H\n0.952000 0.370034 0.936596 H\n0.048000 0.870034 0.563404 H\n0.048000 0.629966 0.063404 H\n0.923168 0.257839 0.405340 H\n0.923168 0.242161 0.905340 H\n0.076832 0.742161 0.594660 H\n0.076832 0.757839 0.094660 H\n0.813223 0.402764 0.487323 H\n0.813223 0.097236 0.987323 H\n0.186777 0.597236 0.512677 H\n0.186777 0.902764 0.012677 H\n0.789519 0.367803 0.572737 H\n0.789519 0.132197 0.072737 H\n0.210481 0.632197 0.427263 H\n0.210481 0.867803 0.927263 H\n0.708823 0.309251 0.483186 H\n0.708823 0.190749 0.983186 H\n0.291177 0.690749 0.516814 H\n0.291177 0.809251 0.016814 H\n0.769691 0.098610 0.539240 H\n0.769691 0.401390 0.039240 H\n0.230309 0.901390 0.460760 H\n0.230309 0.598610 0.960760 H\n0.852316 0.140572 0.634660 H\n0.852316 0.359428 0.134660 H\n0.147684 0.859428 0.365340 H\n0.147684 0.640572 0.865340 H\n0.914440 0.057713 0.585398 H\n0.914440 0.442287 0.085398 H\n0.085560 0.942287 0.414602 H\n0.085560 0.557713 0.914602 H\n0.347190 0.217097 0.638019 C\n0.347190 0.282903 0.138019 C\n0.652810 0.782903 0.361981 C\n0.652810 0.717097 0.861981 C\n0.427197 0.140834 0.504355 C\n0.427197 0.359166 0.004355 C\n0.572803 0.859166 0.495645 C\n0.572803 0.640834 0.995645 C\n0.477042 0.360735 0.563947 C\n0.477042 0.139265 0.063947 C\n0.522958 0.639265 0.436053 C\n0.522958 0.860735 0.936053 C\n0.237035 0.295790 0.466789 C\n0.237035 0.204210 0.966789 C\n0.762965 0.704210 0.533211 C\n0.762965 0.795790 0.033211 C\n0.473022 0.163841 0.813272 C\n0.473022 0.336159 0.313272 C\n0.526978 0.836159 0.186728 C\n0.526978 0.663841 0.686728 C\n0.614019 0.174669 0.713570 C\n0.614019 0.325331 0.213570 C\n0.385981 0.825331 0.286430 C\n0.385981 0.674669 0.786430 C\n0.445829 0.999114 0.691750 C\n0.445829 0.500886 0.191750 C\n0.554171 0.000886 0.308250 C\n0.554171 0.499114 0.808250 C\n0.055871 0.279040 0.595703 C\n0.055871 0.220960 0.095703 C\n0.944129 0.720960 0.404297 C\n0.944129 0.779040 0.904297 C\n0.219204 0.373139 0.755801 C\n0.219204 0.126861 0.255801 C\n0.780796 0.626861 0.244199 C\n0.780796 0.873139 0.744199 C\n0.974876 0.317223 0.735886 C\n0.974876 0.182777 0.235886 C\n0.025124 0.682777 0.264114 C\n0.025124 0.817223 0.764114 C\n0.026718 0.495900 0.646975 C\n0.026718 0.004100 0.146975 C\n0.973282 0.504100 0.353025 C\n0.973282 0.995900 0.853025 C\n0.897481 0.195901 0.435071 C\n0.897481 0.304099 0.935071 C\n0.102519 0.804099 0.564929 C\n0.102519 0.695901 0.064929 C\n0.794423 0.338960 0.518684 C\n0.794423 0.161040 0.018684 C\n0.205577 0.661040 0.481316 C\n0.205577 0.838960 0.981316 C\n0.856151 0.122566 0.577998 C\n0.856151 0.377434 0.077998 C\n0.143849 0.877434 0.422002 C\n0.143849 0.622566 0.922002 C\n0.175247 0.087756 0.728051 Cl\n0.175247 0.412244 0.228051 Cl\n0.824753 0.912244 0.271949 Cl\n0.824753 0.587756 0.771949 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Si",
"Sb",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Sb-Si",
"density": 1.1097522935729047,
"density_atomic": 0.08143142710113037,
"volume": 2849.022892744803,
"volume_molar": 7.395352107142924,
"formula_full": "Si16 Sb4 H152 C56 Cl4",
"formula_reduced": "Si4SbH38C14Cl",
"formula_anonymous": "ABC4D14E38",
"energy": -1193.5166865899998,
"energy_per_atom": -5.144468476681034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1191.06068659,
"band_gap": 3.4978,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.256875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.287000Z",
"spacegroup": 14
},
{
"id": "mp-1195127",
"created_at": "2022-09-04T14:46:29.504303Z",
"structure_string": "Ba12 Zn12 B42 Pb6 O93\n1.0\n3.592499 -6.222392 0.000000\n3.592499 6.222392 0.000000\n0.000000 0.000000 47.828570\nBa Zn B Pb O\n12 12 42 6 93\ndirect\n0.076661 0.240963 0.222893 Ba\n0.759037 0.835698 0.889560 Ba\n0.164302 0.923339 0.556227 Ba\n0.730972 0.812911 0.358781 Ba\n0.187089 0.918061 0.025448 Ba\n0.081939 0.269028 0.692115 Ba\n0.487056 0.238347 0.412973 Ba\n0.761653 0.248709 0.079639 Ba\n0.751291 0.512944 0.746306 Ba\n0.410093 0.814182 0.276340 Ba\n0.185818 0.595911 0.943007 Ba\n0.404089 0.589907 0.609673 Ba\n0.400816 0.144986 0.334427 Zn\n0.855014 0.255829 0.001094 Zn\n0.744171 0.599184 0.667760 Zn\n0.814564 0.902366 0.432015 Zn\n0.097634 0.912199 0.098681 Zn\n0.087801 0.185436 0.765348 Zn\n0.397441 0.889197 0.202798 Zn\n0.110803 0.508244 0.869465 Zn\n0.491756 0.602559 0.536132 Zn\n0.075049 0.144185 0.300715 Zn\n0.855815 0.930864 0.967382 Zn\n0.069136 0.924951 0.634049 Zn\n0.679956 0.730015 0.219462 B\n0.269985 0.949941 0.886128 B\n0.050059 0.320044 0.552795 B\n0.781407 0.676460 0.286368 B\n0.323540 0.104947 0.953034 B\n0.895053 0.218593 0.619701 B\n0.105596 0.288380 0.360599 B\n0.711620 0.817216 0.027266 B\n0.182784 0.894404 0.693932 B\n0.107251 0.333870 0.415330 B\n0.666130 0.773381 0.081996 B\n0.226619 0.892749 0.748663 B\n0.513638 0.290016 0.273859 B\n0.709984 0.223622 0.940525 B\n0.776378 0.486362 0.607192 B\n0.947829 0.614553 0.221697 B\n0.385447 0.333276 0.888364 B\n0.666724 0.052171 0.555031 B\n0.223200 0.674989 0.348202 B\n0.325011 0.548211 0.014868 B\n0.451789 0.776800 0.681535 B\n0.377448 0.733535 0.414734 B\n0.266465 0.643913 0.081401 B\n0.356087 0.622552 0.748068 B\n0.993947 0.619812 0.413835 B\n0.380188 0.374136 0.080502 B\n0.625864 0.006053 0.747169 B\n0.550410 0.329812 0.219286 B\n0.670188 0.220598 0.885953 B\n0.779402 0.449590 0.552620 B\n0.908933 0.418196 0.282037 B\n0.581804 0.490738 0.948703 B\n0.509262 0.091067 0.615370 B\n0.388545 0.040961 0.482755 B\n0.959039 0.347584 0.149422 B\n0.652416 0.611455 0.816089 B\n0.839153 0.417229 0.353316 B\n0.582771 0.421924 0.019983 B\n0.578076 0.160847 0.686650 B\n0.213963 0.758742 0.148921 B\n0.241258 0.455221 0.815587 B\n0.544779 0.786037 0.482254 B\n0.134973 0.240487 0.485064 Pb\n0.759513 0.894486 0.151731 Pb\n0.105514 0.865027 0.818397 Pb\n0.848710 0.560662 0.485965 Pb\n0.439338 0.288048 0.152632 Pb\n0.711952 0.151290 0.819299 Pb\n0.884524 0.254607 0.354012 O\n0.745393 0.629917 0.020678 O\n0.370083 0.115476 0.687345 O\n0.155640 0.662102 0.224200 O\n0.337898 0.493538 0.890867 O\n0.506462 0.844360 0.557533 O\n0.831722 0.665393 0.413396 O\n0.334607 0.166329 0.080063 O\n0.833671 0.168278 0.746729 O\n0.440121 0.220987 0.244983 O\n0.779013 0.219134 0.911650 O\n0.780866 0.559879 0.578317 O\n0.067855 0.182553 0.438365 O\n0.817447 0.885302 0.105032 O\n0.114698 0.932145 0.771698 O\n0.432321 0.175483 0.196442 O\n0.824517 0.256837 0.863109 O\n0.743163 0.567679 0.529776 O\n0.634861 0.384136 0.355121 O\n0.615864 0.250725 0.021788 O\n0.749275 0.365139 0.688454 O\n0.109379 0.222543 0.389693 O\n0.777457 0.886837 0.056359 O\n0.113163 0.890621 0.723026 O\n0.579570 0.900255 0.410238 O\n0.099745 0.679315 0.076905 O\n0.320685 0.420430 0.743572 O\n0.785646 0.403513 0.219034 O\n0.596487 0.382132 0.885701 O\n0.617868 0.214354 0.552368 O\n0.646575 0.899942 0.222113 O\n0.100058 0.746632 0.888779 O\n0.253368 0.353425 0.555446 O\n0.081284 0.386486 0.280749 O\n0.613514 0.694798 0.947415 O\n0.305202 0.918716 0.614082 O\n0.386699 0.865531 0.338708 O\n0.134469 0.521167 0.005374 O\n0.478833 0.613301 0.672041 O\n0.328507 0.526810 0.420195 O\n0.473190 0.801697 0.086862 O\n0.198303 0.671493 0.753529 O\n0.578266 0.520410 0.278284 O\n0.479590 0.057856 0.944950 O\n0.942144 0.421734 0.611617 O\n0.129351 0.142059 0.341909 O\n0.857941 0.987293 0.008576 O\n0.012707 0.870649 0.675243 O\n0.346039 0.145833 0.292979 O\n0.854167 0.200206 0.959646 O\n0.799794 0.653961 0.626313 O\n0.896478 0.779914 0.221805 O\n0.220086 0.116564 0.888472 O\n0.883436 0.103522 0.555139 O\n0.729666 0.791598 0.472172 O\n0.208402 0.938068 0.138838 O\n0.061932 0.270334 0.805505 O\n0.807733 0.867598 0.295502 O\n0.132402 0.940135 0.962168 O\n0.059865 0.192267 0.628835 O\n0.952255 0.632437 0.285129 O\n0.367563 0.319818 0.951795 O\n0.680182 0.047745 0.618462 O\n0.451803 0.248000 0.473368 O\n0.752000 0.203803 0.140035 O\n0.796197 0.548197 0.806702 O\n0.196551 0.927130 0.496791 O\n0.072870 0.269422 0.163458 O\n0.730578 0.803449 0.830125 O\n0.945220 0.407974 0.414783 O\n0.592026 0.537246 0.081450 O\n0.462754 0.054780 0.748117 O\n0.009266 0.632517 0.350710 O\n0.367483 0.376749 0.017376 O\n0.623251 0.990734 0.684043 O\n0.521977 0.522959 0.214199 O\n0.477041 0.999018 0.880866 O\n0.000982 0.478023 0.547533 O\n0.701708 0.255771 0.279950 O\n0.744229 0.445937 0.946616 O\n0.554063 0.298292 0.613283 O\n0.379945 0.772464 0.164311 O\n0.227536 0.607480 0.830978 O\n0.392520 0.620055 0.497644 O\n0.210610 0.784645 0.413655 O\n0.215355 0.425965 0.080322 O\n0.574035 0.789390 0.746989 O\n0.271054 0.517983 0.355495 O\n0.482017 0.753071 0.022161 O\n0.246929 0.728946 0.688828 O\n0.532623 0.969890 0.475760 O\n0.030110 0.562732 0.142426 O\n0.437268 0.467377 0.809093 O\n",
"nsites": 165,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"B",
"Pb",
"O"
],
"chemical_system": "B-Ba-O-Pb-Zn",
"density": 4.362770521112034,
"density_atomic": 0.07716360849025773,
"volume": 2138.313684757654,
"volume_molar": 7.804379393118095,
"formula_full": "Ba12 Zn12 B42 Pb6 O93",
"formula_reduced": "Ba4Zn4B14Pb2O31",
"formula_anonymous": "A2B4C4D14E31",
"energy": -1254.9432065,
"energy_per_atom": -7.6057164030303035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1191.0522065,
"band_gap": 3.6828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0145373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.867000Z",
"spacegroup": 145
},
{
"id": "mp-680426",
"created_at": "2022-09-04T14:42:47.929157Z",
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"updated_at": "2021-11-28T01:35:54.319000Z",
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},
{
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{
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N\n0.550098 0.088705 0.352589 N\n0.550098 0.508608 0.088705 N\n0.508608 0.550098 0.352589 N\n0.352589 0.508608 0.550098 N\n0.550098 0.352589 0.508608 N\n0.147411 0.411295 0.949902 N\n0.411295 0.147411 0.991392 N\n0.991392 0.949902 0.411295 N\n0.050098 0.008608 0.852589 N\n0.491392 0.647411 0.911295 N\n0.911295 0.449902 0.491392 N\n0.491392 0.911295 0.449902 N\n0.647411 0.449902 0.911295 N\n0.647411 0.911295 0.491392 N\n0.911295 0.647411 0.449902 N\n0.852589 0.050098 0.008608 N\n0.008608 0.852589 0.050098 N\n0.588705 0.050098 0.852589 N\n0.008608 0.588705 0.852589 N\n0.588705 0.008608 0.050098 N\n0.852589 0.008608 0.588705 N\n0.050098 0.852589 0.588705 N\n0.050098 0.588705 0.008608 N\n0.911295 0.491392 0.647411 N\n0.449902 0.911295 0.647411 N\n0.449902 0.491392 0.911295 N\n0.491392 0.449902 0.647411 N\n0.647411 0.491392 0.449902 N\n0.449902 0.647411 0.491392 N\n0.852589 0.588705 0.050098 N\n0.588705 0.852589 0.008608 N\n0.008608 0.050098 0.588705 N\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.189206 0.189206 0.189206 Br\n0.310794 0.310794 0.567619 Br\n0.567619 0.310794 0.310794 Br\n0.310794 0.567619 0.310794 Br\n0.932381 0.189206 0.189206 Br\n0.189206 0.932381 0.189206 Br\n0.189206 0.189206 0.932381 Br\n0.310794 0.310794 0.310794 Br\n0.810794 0.810794 0.810794 Br\n0.689206 0.689206 0.432381 Br\n0.432381 0.689206 0.689206 Br\n0.689206 0.432381 0.689206 Br\n0.067619 0.810794 0.810794 Br\n0.810794 0.067619 0.810794 Br\n0.810794 0.810794 0.067619 Br\n0.689206 0.689206 0.689206 Br\n0.750000 0.093918 0.406082 Br\n0.406082 0.093918 0.250000 Br\n0.250000 0.750000 0.406082 Br\n0.406082 0.250000 0.750000 Br\n0.093918 0.750000 0.250000 Br\n0.093918 0.250000 0.406082 Br\n0.250000 0.093918 0.750000 Br\n0.406082 0.750000 0.093918 Br\n0.093918 0.406082 0.750000 Br\n0.750000 0.406082 0.250000 Br\n0.750000 0.250000 0.093918 Br\n0.250000 0.406082 0.093918 Br\n0.250000 0.906082 0.593918 Br\n0.593918 0.906082 0.750000 Br\n0.750000 0.250000 0.593918 Br\n0.593918 0.750000 0.250000 Br\n0.906082 0.250000 0.750000 Br\n0.906082 0.750000 0.593918 Br\n0.750000 0.906082 0.250000 Br\n0.593918 0.250000 0.906082 Br\n0.906082 0.593918 0.250000 Br\n0.250000 0.593918 0.750000 Br\n0.250000 0.750000 0.906082 Br\n0.750000 0.593918 0.906082 Br\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cr",
"Cu",
"Br"
],
"chemical_system": "Br-Cr-Cu-H-N",
"density": 2.5527376122849383,
"density_atomic": 0.07720777523801671,
"volume": 3212.1117236633713,
"volume_molar": 7.799914893849615,
"formula_full": "Cr8 Cu8 H144 Br40 N48",
"formula_reduced": "CrCuH18Br5N6",
"formula_anonymous": "ABC5D6E18",
"energy": -1227.3018318400002,
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"updated_at": "2021-11-28T01:35:05.794000Z",
"spacegroup": 228
},
{
"id": "mp-1198885",
"created_at": "2022-09-04T14:47:08.591480Z",
"structure_string": "Sb16 P8 H24 C32 F160\n1.0\n14.164034 -0.000000 0.000000\n0.000000 14.547527 0.000000\n0.000000 0.000000 18.679194\nSb P H C F\n16 8 24 32 160\ndirect\n0.384308 0.481395 0.121835 Sb\n0.884308 0.018605 0.878165 Sb\n0.615692 0.981395 0.378165 Sb\n0.115692 0.518605 0.621835 Sb\n0.615692 0.518605 0.878165 Sb\n0.115692 0.981395 0.121835 Sb\n0.384308 0.018605 0.621835 Sb\n0.884308 0.481395 0.378165 Sb\n0.098903 0.523114 0.130193 Sb\n0.598903 0.976886 0.869807 Sb\n0.901097 0.023114 0.369807 Sb\n0.401097 0.476886 0.630193 Sb\n0.901097 0.476886 0.869807 Sb\n0.401097 0.023114 0.130193 Sb\n0.098903 0.976886 0.630193 Sb\n0.598903 0.523114 0.369807 Sb\n0.246903 0.209051 0.874400 P\n0.746903 0.290949 0.125600 P\n0.753097 0.709051 0.625600 P\n0.253097 0.790949 0.374400 P\n0.753097 0.790949 0.125600 P\n0.253097 0.709051 0.874400 P\n0.246903 0.290949 0.374400 P\n0.746903 0.209051 0.625600 P\n0.174664 0.063692 0.881072 H\n0.674664 0.436308 0.118928 H\n0.825336 0.563692 0.618928 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"nsites": 240,
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"elements": [
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"P",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-P-Sb",
"density": 2.435114282541371,
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"formula_full": "Sb16 P8 H24 C32 F160",
"formula_reduced": "Sb2PH3(CF5)4",
"formula_anonymous": "AB2C3D4E20",
"energy": -1264.12939823,
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"updated_at": "2021-11-28T01:37:55.675000Z",
"spacegroup": 61
},
{
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"updated_at": "2021-11-28T01:38:05.905000Z",
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{
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{
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"structure_string": "La28 Sm4 Ti12 V20 O80\n1.0\n0.007023 -0.001857 11.015152\n11.281513 0.007122 0.007346\n-5.633672 16.112417 -5.513023\nLa Sm Ti V O\n28 4 12 20 80\ndirect\n0.309013 0.058148 0.127323 La\n0.313284 0.063776 0.624940 La\n0.313744 0.559161 0.629135 La\n0.818038 0.065006 0.625078 La\n0.812816 0.559809 0.129324 La\n0.817659 0.559623 0.629278 La\n0.190158 0.436499 0.374390 La\n0.185267 0.440877 0.871481 La\n0.180908 0.942013 0.371200 La\n0.187293 0.938520 0.870676 La\n0.693921 0.439022 0.376842 La\n0.692142 0.940487 0.374605 La\n0.684342 0.940372 0.870024 La\n0.067923 0.318859 0.127910 La\n0.059351 0.313542 0.624595 La\n0.067493 0.819997 0.630163 La\n0.555289 0.321406 0.128149 La\n0.562852 0.318125 0.630285 La\n0.567588 0.818041 0.128213 La\n0.566529 0.821085 0.628517 La\n0.436705 0.186762 0.376374 La\n0.431102 0.180418 0.872059 La\n0.436400 0.679438 0.369972 La\n0.439050 0.681988 0.871438 La\n0.931519 0.176653 0.373304 La\n0.936004 0.177759 0.870345 La\n0.938122 0.684509 0.372067 La\n0.933306 0.678547 0.869215 La\n0.311473 0.562117 0.126179 Sm\n0.815119 0.061372 0.123342 Sm\n0.689881 0.437436 0.873701 Sm\n0.060812 0.815044 0.124765 Sm\n0.999461 0.999153 0.998457 Ti\n0.001877 0.500424 0.001565 Ti\n0.002682 0.498278 0.501236 Ti\n0.502669 0.002084 0.000360 Ti\n0.499268 0.000737 0.497925 Ti\n0.502738 0.500029 0.001274 Ti\n0.503207 0.501587 0.503580 Ti\n0.251239 0.748838 0.999780 Ti\n0.250860 0.751160 0.500355 Ti\n0.751485 0.250515 0.000784 Ti\n0.752598 0.748915 0.999826 Ti\n0.752419 0.751523 0.501226 Ti\n0.001700 0.996077 0.498255 V\n0.251340 0.251085 0.001282 V\n0.252000 0.250557 0.499130 V\n0.748687 0.251184 0.499527 V\n0.111537 0.137233 0.246769 V\n0.118144 0.138386 0.750648 V\n0.121877 0.641206 0.249102 V\n0.119086 0.641885 0.750804 V\n0.615072 0.136754 0.246974 V\n0.620845 0.143791 0.751474 V\n0.621068 0.640214 0.249746 V\n0.619075 0.643921 0.751153 V\n0.371476 0.364405 0.251809 V\n0.373575 0.362481 0.753384 V\n0.362354 0.857526 0.248725 V\n0.370764 0.858189 0.750132 V\n0.870746 0.358758 0.249300 V\n0.865137 0.359257 0.753378 V\n0.863551 0.858920 0.245813 V\n0.866932 0.856377 0.750156 V\n0.107289 0.108955 0.464426 O\n0.110093 0.105124 0.973549 O\n0.117313 0.611624 0.477688 O\n0.115029 0.612333 0.977367 O\n0.609026 0.108596 0.476360 O\n0.615288 0.112627 0.975888 O\n0.615634 0.613138 0.477524 O\n0.619209 0.610775 0.977629 O\n0.141148 0.399246 0.032303 O\n0.135868 0.392491 0.523739 O\n0.135282 0.884393 0.025447 O\n0.143913 0.882624 0.524911 O\n0.637565 0.386076 0.024759 O\n0.636471 0.395725 0.526628 O\n0.642949 0.889306 0.026647 O\n0.637880 0.887045 0.521591 O\n0.364375 0.104459 0.475922 O\n0.368143 0.108281 0.975273 O\n0.365976 0.615974 0.475240 O\n0.367910 0.616281 0.977954 O\n0.856884 0.105096 0.467474 O\n0.863507 0.113184 0.977760 O\n0.865697 0.616336 0.478186 O\n0.862830 0.612097 0.974035 O\n0.391554 0.399160 0.030441 O\n0.391844 0.394406 0.525127 O\n0.388357 0.887111 0.024254 O\n0.389336 0.882358 0.522716 O\n0.888548 0.387227 0.024802 O\n0.889118 0.392948 0.522988 O\n0.889960 0.887349 0.027387 O\n0.886036 0.880136 0.524120 O\n0.053474 0.098830 0.118324 O\n0.065270 0.105248 0.624250 O\n0.055307 0.604545 0.120055 O\n0.056853 0.601099 0.620873 O\n0.568115 0.097934 0.119472 O\n0.556568 0.094582 0.620549 O\n0.564327 0.600776 0.120771 O\n0.557320 0.602896 0.621874 O\n0.439654 0.405440 0.380510 O\n0.445424 0.404549 0.882068 O\n0.436447 0.897155 0.378284 O\n0.444447 0.901574 0.880532 O\n0.935093 0.403958 0.379506 O\n0.937115 0.402035 0.882526 O\n0.940928 0.890989 0.371565 O\n0.931341 0.901419 0.880262 O\n0.316718 0.264938 0.126694 O\n0.321808 0.272768 0.626448 O\n0.307171 0.768470 0.119263 O\n0.310960 0.770116 0.620314 O\n0.810233 0.269722 0.119944 O\n0.820502 0.274429 0.626379 O\n0.815575 0.769320 0.118724 O\n0.800924 0.771628 0.620318 O\n0.205341 0.226776 0.371907 O\n0.196113 0.235472 0.875918 O\n0.184164 0.726529 0.379337 O\n0.187682 0.724960 0.881082 O\n0.684681 0.230611 0.372788 O\n0.691620 0.231009 0.881615 O\n0.683791 0.723812 0.379660 O\n0.685509 0.729530 0.881285 O\n0.452787 0.032949 0.250051 O\n0.460194 0.032365 0.750990 O\n0.455070 0.527719 0.241035 O\n0.461225 0.530125 0.751306 O\n0.947097 0.030010 0.241976 O\n0.961482 0.025924 0.749696 O\n0.960597 0.529485 0.248571 O\n0.963160 0.525550 0.752684 O\n0.211044 0.470357 0.250653 O\n0.209188 0.467232 0.748789 O\n0.196812 0.962721 0.240432 O\n0.214701 0.974367 0.752923 O\n0.708283 0.466210 0.248920 O\n0.711371 0.475985 0.757768 O\n0.705438 0.970669 0.250044 O\n0.712473 0.974868 0.752112 O\n",
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"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 6.106221168265939,
"density_atomic": 0.071907364951809,
"volume": 2002.5765107163388,
"volume_molar": 8.374859465419057,
"formula_full": "La28 Sm4 Ti12 V20 O80",
"formula_reduced": "La7SmTi3V5O20",
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"energy": -1273.21683773,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:36.143000Z",
"spacegroup": 1
},
{
"id": "mp-24198",
"created_at": "2022-09-04T14:47:21.474868Z",
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Cl\n0.580617 0.250000 0.919383 Cl\n0.250000 0.580617 0.750000 Cl\n0.919383 0.750000 0.580617 Cl\n0.580617 0.919383 0.750000 Cl\n0.750000 0.919383 0.250000 Cl\n0.750000 0.250000 0.580617 Cl\n0.250000 0.919383 0.580617 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.750000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.750000 0.750000 0.250000 Hg\n0.250000 0.750000 0.750000 Hg\n0.750000 0.250000 0.750000 Hg\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Cr",
"Hg"
],
"chemical_system": "Cl-Cr-H-Hg-N",
"density": 2.305900653181307,
"density_atomic": 0.08091212776159619,
"volume": 3065.0534952030976,
"volume_molar": 7.442815961710902,
"formula_full": "Cr8 Hg8 H144 N48 Cl40",
"formula_reduced": "CrHgH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1226.03622768,
"energy_per_atom": -4.943694466451612,
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"band_gap": 2.6626000000000003,
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"is_magnetic": false,
"total_magnetization": 23.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.628000Z",
"spacegroup": 228
}
]
}