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{
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{
"id": "mp-1214998",
"created_at": "2022-09-04T14:40:05.121381Z",
"structure_string": "Co2 H80 C20 Br4 N40 O20\n1.0\n0.000000 -7.271390 0.000000\n-9.798596 0.000000 1.064449\n0.122209 0.000000 -23.911388\nCo H C Br N O\n2 80 20 4 40 20\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.626110 0.315359 0.948549 H\n0.373890 0.684641 0.051451 H\n0.126110 0.684641 0.551451 H\n0.873890 0.315359 0.448549 H\n0.635653 0.562350 0.927467 H\n0.364347 0.437650 0.072533 H\n0.135653 0.437650 0.572533 H\n0.864347 0.562350 0.427467 H\n0.692102 0.267282 0.852977 H\n0.307898 0.732718 0.147023 H\n0.192102 0.732718 0.647023 H\n0.807898 0.267282 0.352977 H\n0.436038 0.860844 0.833738 H\n0.563962 0.139156 0.166262 H\n0.936038 0.139156 0.666262 H\n0.063962 0.860844 0.333738 H\n0.547990 0.869108 0.743991 H\n0.452010 0.130892 0.256009 H\n0.047990 0.130892 0.756009 H\n0.952010 0.869108 0.243991 H\n0.844155 0.609488 0.500315 H\n0.155845 0.390512 0.499685 H\n0.344155 0.390512 0.999685 H\n0.655845 0.609488 0.000315 H\n0.986075 0.713141 0.758595 H\n0.013925 0.286859 0.241405 H\n0.486075 0.286859 0.741405 H\n0.513925 0.713141 0.258595 H\n0.484187 0.567632 0.617788 H\n0.515813 0.432368 0.382212 H\n0.984187 0.432368 0.882212 H\n0.015813 0.567632 0.117788 H\n0.106204 0.868810 0.760720 H\n0.893796 0.131190 0.239280 H\n0.606204 0.131190 0.739280 H\n0.393796 0.868810 0.260720 H\n0.568715 0.635568 0.558510 H\n0.431285 0.364432 0.441490 H\n0.068715 0.364432 0.941490 H\n0.931285 0.635568 0.058510 H\n0.914685 0.907120 0.626785 H\n0.085315 0.092880 0.373215 H\n0.414685 0.092880 0.873215 H\n0.585315 0.907120 0.126785 H\n0.898533 0.847440 0.893628 H\n0.101467 0.152560 0.106372 H\n0.398533 0.152560 0.606372 H\n0.601467 0.847440 0.393628 H\n0.741172 0.226972 0.998218 H\n0.258828 0.773028 0.001782 H\n0.241172 0.773028 0.501782 H\n0.758828 0.226972 0.498218 H\n0.663391 0.713874 0.751267 H\n0.336609 0.286126 0.248733 H\n0.163391 0.286126 0.748733 H\n0.836609 0.713874 0.251267 H\n0.297590 0.888118 0.669246 H\n0.702410 0.111882 0.330754 H\n0.797590 0.111882 0.830754 H\n0.202410 0.888118 0.169246 H\n0.781677 0.866542 0.565832 H\n0.218323 0.133458 0.434168 H\n0.281677 0.133458 0.934168 H\n0.718323 0.866542 0.065832 H\n0.796676 0.691696 0.865557 H\n0.203324 0.308304 0.134443 H\n0.296676 0.308304 0.634443 H\n0.703324 0.691696 0.365557 H\n0.681508 0.494903 0.682137 H\n0.318492 0.505097 0.317863 H\n0.181508 0.505097 0.817863 H\n0.818492 0.494903 0.182137 H\n0.917790 0.501533 0.672503 H\n0.082210 0.498467 0.327497 H\n0.417790 0.498467 0.827497 H\n0.582210 0.501533 0.172503 H\n0.326060 0.735748 0.867785 H\n0.673940 0.264252 0.132215 H\n0.826060 0.264252 0.632215 H\n0.173940 0.735748 0.367785 H\n0.291154 0.930682 0.906202 C\n0.708846 0.069318 0.093798 C\n0.791154 0.069318 0.593798 C\n0.208846 0.930682 0.406202 C\n0.767295 0.559355 0.607378 C\n0.232705 0.440645 0.392622 C\n0.267295 0.440645 0.892622 C\n0.732705 0.559355 0.107378 C\n0.789704 0.736894 0.952199 C\n0.210296 0.263106 0.047801 C\n0.289704 0.263106 0.547801 C\n0.710296 0.736894 0.452199 C\n0.289075 0.841810 0.583536 C\n0.710924 0.158190 0.416464 C\n0.789076 0.158190 0.916464 C\n0.210924 0.841810 0.083536 C\n0.827108 0.887142 0.754559 C\n0.172892 0.112858 0.245441 C\n0.327108 0.112858 0.745441 C\n0.672892 0.887142 0.254559 C\n0.770796 0.485536 0.799629 Br\n0.229204 0.514464 0.200371 Br\n0.270796 0.514464 0.700371 Br\n0.729204 0.485536 0.299629 Br\n0.824367 0.936337 0.598219 N\n0.175633 0.063663 0.401781 N\n0.324367 0.063663 0.901781 N\n0.675633 0.936337 0.098219 N\n0.243199 0.823315 0.637135 N\n0.756801 0.176685 0.362865 N\n0.743199 0.176685 0.862865 N\n0.256801 0.823315 0.137135 N\n0.828670 0.760766 0.899289 N\n0.171330 0.239234 0.100711 N\n0.328670 0.239234 0.600711 N\n0.671330 0.760766 0.399289 N\n0.359847 0.835585 0.866464 N\n0.640154 0.164415 0.133536 N\n0.859846 0.164415 0.633536 N\n0.140153 0.835585 0.366464 N\n0.690492 0.624654 0.959962 N\n0.309508 0.375346 0.040038 N\n0.190492 0.375346 0.540038 N\n0.809508 0.624654 0.459962 N\n0.666225 0.817170 0.751067 N\n0.333775 0.182830 0.248933 N\n0.166225 0.182830 0.748933 N\n0.833775 0.817170 0.251067 N\n0.984470 0.816719 0.760119 N\n0.015530 0.183281 0.239881 N\n0.484470 0.183281 0.739881 N\n0.515530 0.816719 0.260119 N\n0.730882 0.253228 0.958031 N\n0.269118 0.746772 0.041969 N\n0.230882 0.746772 0.541969 N\n0.769118 0.253228 0.458031 N\n0.789208 0.494879 0.654862 N\n0.210792 0.505121 0.345138 N\n0.289208 0.505121 0.845138 N\n0.710792 0.494879 0.154862 N\n0.592656 0.584954 0.592547 N\n0.407344 0.415046 0.407453 N\n0.092656 0.415046 0.907453 N\n0.907344 0.584954 0.092547 N\n0.329924 0.983791 0.746440 O\n0.670076 0.016209 0.253560 O\n0.829924 0.016209 0.753560 O\n0.170076 0.983791 0.246440 O\n0.196073 0.892234 0.946330 O\n0.803927 0.107766 0.053670 O\n0.696073 0.107766 0.553670 O\n0.303927 0.892234 0.446330 O\n0.904873 0.587510 0.578451 O\n0.095127 0.412490 0.421549 O\n0.404873 0.412490 0.921549 O\n0.595127 0.587510 0.078451 O\n0.843989 0.815628 0.995373 O\n0.156011 0.184372 0.004627 O\n0.343989 0.184372 0.504627 O\n0.656011 0.815628 0.495373 O\n0.383859 0.944933 0.574301 O\n0.616141 0.055067 0.425699 O\n0.883859 0.055067 0.925699 O\n0.116141 0.944933 0.074301 O\n",
"nsites": 166,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O",
"density": 1.5979893276174357,
"density_atomic": 0.09749070336592648,
"volume": 1702.726457690302,
"volume_molar": 6.177143616859747,
"formula_full": "Co2 H80 C20 Br4 N40 O20",
"formula_reduced": "CoH40C10Br2(N2O)10",
"formula_anonymous": "AB2C10D10E20F40",
"energy": -1028.17725006,
"energy_per_atom": -6.193838855783133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -994.58525006,
"band_gap": 3.218,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0057672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.068000Z",
"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-1217882",
"created_at": "2022-09-04T14:41:20.109980Z",
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{
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{
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