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{
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{
"id": "mp-698205",
"created_at": "2022-09-04T14:40:06.468331Z",
"structure_string": "Li4 B4 H8 O16\n1.0\n7.995556 0.000000 0.000000\n0.000000 5.139239 0.000000\n0.000000 0.934996 7.060586\nLi B H O\n4 4 8 16\ndirect\n0.825735 0.941056 0.095270 Li\n0.325735 0.558944 0.904730 Li\n0.174265 0.058944 0.904730 Li\n0.674265 0.441056 0.095270 Li\n0.029584 0.477841 0.198774 B\n0.529584 0.022159 0.801226 B\n0.970416 0.522159 0.801226 B\n0.470416 0.977841 0.198774 B\n0.217193 0.262248 0.337610 H\n0.717193 0.237752 0.662390 H\n0.782807 0.737752 0.662390 H\n0.282807 0.762248 0.337610 H\n0.865043 0.587125 0.391777 H\n0.365043 0.912875 0.608223 H\n0.134957 0.412875 0.608223 H\n0.634957 0.087125 0.391777 H\n0.120700 0.673801 0.056206 O\n0.620700 0.826199 0.943794 O\n0.879300 0.326199 0.943794 O\n0.379300 0.173801 0.056206 O\n0.997728 0.236924 0.103563 O\n0.497728 0.263076 0.896437 O\n0.002272 0.763076 0.896437 O\n0.502272 0.736924 0.103563 O\n0.145715 0.413466 0.353964 O\n0.645715 0.086534 0.646036 O\n0.854285 0.586534 0.646036 O\n0.354285 0.913466 0.353964 O\n0.872981 0.593445 0.252200 O\n0.372981 0.906555 0.747800 O\n0.127019 0.406555 0.747800 O\n0.627019 0.093445 0.252200 O\n",
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"elements": [
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"formula_full": "Li4 B4 H8 O16",
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},
{
"id": "mp-24741",
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"structure_string": "Sc4 H12 N4 Cl12\n1.0\n7.157174 0.000000 0.000000\n1.601150 9.200155 0.000000\n2.079118 2.540379 8.855217\nSc H N Cl\n4 12 4 12\ndirect\n0.917202 0.305810 0.060769 Sc\n0.082798 0.694190 0.939231 Sc\n0.599972 0.191742 0.447891 Sc\n0.400028 0.808258 0.552109 Sc\n0.299255 0.415594 0.514172 H\n0.700745 0.584406 0.485828 H\n0.193520 0.279170 0.499938 H\n0.806480 0.720830 0.500062 H\n0.272644 0.261438 0.655933 H\n0.727356 0.738562 0.344067 H\n0.571716 0.236411 0.007643 H\n0.428284 0.763589 0.992357 H\n0.729152 0.246262 0.850424 H\n0.270848 0.753738 0.149576 H\n0.739286 0.093980 0.994294 H\n0.260714 0.906020 0.005706 H\n0.305582 0.299675 0.539911 N\n0.285597 0.789690 0.033713 N\n0.714403 0.210310 0.966287 N\n0.694418 0.700325 0.460089 N\n0.906065 0.090280 0.296735 Cl\n0.414683 0.046979 0.339530 Cl\n0.195980 0.181458 0.935941 Cl\n0.804020 0.818542 0.064059 Cl\n0.759844 0.307749 0.574711 Cl\n0.240156 0.692251 0.425289 Cl\n0.896122 0.542338 0.845809 Cl\n0.103878 0.457662 0.154191 Cl\n0.395641 0.591150 0.786912 Cl\n0.093935 0.909720 0.703265 Cl\n0.604359 0.408850 0.213088 Cl\n0.585317 0.953021 0.660470 Cl\n",
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"volume": 583.0904493071496,
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"formula_full": "Sc4 H12 N4 Cl12",
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"spacegroup": 2
},
{
"id": "mp-757290",
"created_at": "2022-09-04T14:45:25.956996Z",
"structure_string": "Mg4 H48 Se4 O40\n1.0\n3.714267 5.164918 0.000000\n-3.714267 5.164918 0.000000\n0.000000 3.826701 24.858821\nMg H Se O\n4 48 4 40\ndirect\n0.555449 0.444551 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.444551 0.555449 0.250000 Mg\n0.500000 0.500000 0.000000 Mg\n0.980296 0.432363 0.770820 H\n0.459392 0.836669 0.920485 H\n0.556925 0.774246 0.807418 H\n0.746768 0.791282 0.498137 H\n0.827506 0.419571 0.914869 H\n0.834734 0.495989 0.661563 H\n0.573859 0.828078 0.550606 H\n0.608497 0.699450 0.656131 H\n0.212833 0.846110 0.946724 H\n0.930448 0.214947 0.800315 H\n0.308211 0.820830 0.796239 H\n0.784164 0.191753 0.938195 H\n0.432363 0.980296 0.270820 H\n0.836669 0.459392 0.420485 H\n0.774246 0.556925 0.307418 H\n0.791282 0.746768 0.998137 H\n0.419571 0.827506 0.414869 H\n0.495989 0.834734 0.161563 H\n0.828078 0.573859 0.050606 H\n0.699450 0.608497 0.156131 H\n0.808247 0.215836 0.561805 H\n0.846110 0.212833 0.446724 H\n0.214947 0.930448 0.300315 H\n0.179170 0.691789 0.703761 H\n0.820830 0.308211 0.296239 H\n0.785053 0.069552 0.699685 H\n0.153890 0.787167 0.553276 H\n0.191753 0.784164 0.438195 H\n0.300550 0.391503 0.843869 H\n0.171922 0.426141 0.949394 H\n0.504011 0.165266 0.838437 H\n0.580429 0.172494 0.585131 H\n0.208718 0.253232 0.001863 H\n0.225754 0.443075 0.692582 H\n0.163331 0.540608 0.579515 H\n0.567637 0.019704 0.729180 H\n0.215836 0.808247 0.061805 H\n0.691789 0.179170 0.203761 H\n0.069552 0.785053 0.199685 H\n0.787167 0.153890 0.053276 H\n0.391503 0.300550 0.343869 H\n0.426141 0.171922 0.449394 H\n0.165266 0.504011 0.338437 H\n0.172494 0.580429 0.085131 H\n0.253232 0.208718 0.501863 H\n0.443075 0.225754 0.192582 H\n0.540608 0.163331 0.079515 H\n0.019704 0.567637 0.229180 H\n0.917155 0.817340 0.876701 Se\n0.817340 0.917155 0.376701 Se\n0.182660 0.082845 0.623299 Se\n0.082845 0.182660 0.123299 Se\n0.921959 0.906293 0.936964 O\n0.650223 0.878679 0.863098 O\n0.906293 0.921959 0.436964 O\n0.460033 0.962000 0.618166 O\n0.372885 0.791816 0.952737 O\n0.878679 0.650223 0.363098 O\n0.863527 0.362125 0.780544 O\n0.464420 0.761842 0.779759 O\n0.692625 0.577800 0.680779 O\n0.643966 0.728237 0.522061 O\n0.719530 0.356010 0.937078 O\n0.052157 0.941451 0.828234 O\n0.962000 0.460033 0.118165 O\n0.058549 0.947843 0.671766 O\n0.791816 0.372885 0.452737 O\n0.362125 0.863527 0.280544 O\n0.761842 0.464420 0.279759 O\n0.577800 0.692625 0.180779 O\n0.728237 0.643966 0.022061 O\n0.356010 0.719530 0.437078 O\n0.643990 0.280470 0.562922 O\n0.271763 0.356034 0.977939 O\n0.422200 0.307375 0.819221 O\n0.238158 0.535580 0.720241 O\n0.637875 0.136473 0.719456 O\n0.208184 0.627115 0.547263 O\n0.941451 0.052157 0.328234 O\n0.038000 0.539967 0.881834 O\n0.947843 0.058549 0.171766 O\n0.280470 0.643990 0.062922 O\n0.356034 0.271763 0.477939 O\n0.307375 0.422200 0.319221 O\n0.535580 0.238158 0.220241 O\n0.136473 0.637875 0.219456 O\n0.121321 0.349777 0.636902 O\n0.627115 0.208184 0.047263 O\n0.539967 0.038000 0.381834 O\n0.093707 0.078041 0.563036 O\n0.349777 0.121321 0.136902 O\n0.078041 0.093707 0.063036 O\n",
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{
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"structure_string": "Al4 H50 S7 O52\n1.0\n7.438554 0.000000 0.000000\n3.309212 12.099151 0.000000\n3.180199 4.273493 11.688494\nAl H S O\n4 50 7 52\ndirect\n0.859677 0.011510 0.272642 Al\n0.140323 0.988490 0.727358 Al\n0.278395 0.431966 0.850723 Al\n0.721605 0.568034 0.149277 Al\n0.441874 0.218697 0.911337 H\n0.558126 0.781303 0.088663 H\n0.676187 0.083248 0.094765 H\n0.323813 0.916752 0.905235 H\n0.439346 0.259799 0.770507 H\n0.560654 0.740201 0.229493 H\n0.637724 0.439276 0.784768 H\n0.362276 0.560724 0.215232 H\n0.882268 0.115339 0.056731 H\n0.117732 0.884661 0.943269 H\n0.625005 0.575818 0.531718 H\n0.374995 0.424182 0.468282 H\n0.780618 0.450325 0.577629 H\n0.219382 0.549675 0.422371 H\n0.181551 0.049408 0.138040 H\n0.818449 0.950592 0.861960 H\n0.494431 0.365481 0.999155 H\n0.505569 0.634519 0.000845 H\n0.072375 0.511445 0.696506 H\n0.927625 0.488555 0.303494 H\n0.639924 0.211476 0.274816 H\n0.360076 0.788524 0.725184 H\n0.205012 0.610272 0.915939 H\n0.794988 0.389728 0.084061 H\n0.516391 0.569042 0.770255 H\n0.483609 0.430958 0.229745 H\n0.497184 0.026890 0.348209 H\n0.502816 0.973110 0.651791 H\n0.053999 0.633832 0.832428 H\n0.946001 0.366168 0.167572 H\n0.280715 0.540069 0.638116 H\n0.719285 0.459931 0.361884 H\n0.754755 0.159587 0.380579 H\n0.245245 0.840413 0.619421 H\n0.832150 0.912006 0.493795 H\n0.167850 0.087994 0.506205 H\n0.804102 0.579255 0.587275 H\n0.195898 0.420745 0.412725 H\n0.048665 0.799916 0.307659 H\n0.951335 0.200084 0.692341 H\n0.983288 0.843290 0.184362 H\n0.016712 0.156710 0.815638 H\n0.287599 0.337849 0.070177 H\n0.712401 0.662151 0.929823 H\n0.052314 0.905629 0.440625 H\n0.947686 0.094371 0.559375 H\n0.575508 0.895389 0.340551 H\n0.424492 0.104611 0.659449 H\n0.115934 0.134567 0.216039 H\n0.884066 0.865433 0.783961 H\n0.739714 0.734007 0.702224 S\n0.260286 0.265993 0.297776 S\n0.900997 0.330820 0.906082 S\n0.099003 0.669180 0.093918 S\n0.500000 0.000000 0.000000 S\n0.655455 0.269826 0.560930 S\n0.344545 0.730174 0.439070 S\n0.098043 0.060450 0.212934 O\n0.901957 0.939550 0.787066 O\n0.576967 0.377496 0.467651 O\n0.423033 0.622504 0.532349 O\n0.857466 0.392420 0.788713 O\n0.142534 0.607580 0.211287 O\n0.733592 0.349388 0.993466 O\n0.266408 0.650612 0.006534 O\n0.961419 0.860775 0.257025 O\n0.038581 0.139225 0.742975 O\n0.611846 0.968982 0.335115 O\n0.388154 0.031018 0.664885 O\n0.796319 0.075184 0.125982 O\n0.203681 0.924816 0.874018 O\n0.048554 0.383351 0.922576 O\n0.951446 0.616649 0.077424 O\n0.356993 0.382162 0.995237 O\n0.643007 0.617838 0.004763 O\n0.402513 0.282860 0.840587 O\n0.597487 0.717140 0.159413 O\n0.921856 0.946036 0.423211 O\n0.078144 0.053964 0.576789 O\n0.838183 0.725367 0.795558 O\n0.161817 0.274633 0.204442 O\n0.704555 0.858232 0.624375 O\n0.295445 0.141768 0.375625 O\n0.553519 0.695995 0.757122 O\n0.446481 0.304005 0.242878 O\n0.766900 0.538910 0.541326 O\n0.233100 0.461090 0.458674 O\n0.860635 0.655051 0.639770 O\n0.139365 0.344949 0.360230 O\n0.971798 0.203665 0.926445 O\n0.028202 0.796335 0.073555 O\n0.756779 0.176808 0.511192 O\n0.243221 0.823192 0.488808 O\n0.786859 0.304701 0.607627 O\n0.213141 0.695299 0.392373 O\n0.207344 0.483988 0.702541 O\n0.792656 0.516012 0.297459 O\n0.496177 0.226773 0.651717 O\n0.503823 0.773227 0.348283 O\n0.753948 0.154666 0.305313 O\n0.246052 0.845334 0.694687 O\n0.506783 0.488134 0.777070 O\n0.493217 0.511866 0.222930 O\n0.176105 0.586366 0.856337 O\n0.823895 0.413634 0.143663 O\n0.499949 0.107904 0.038461 O\n0.500051 0.892096 0.961539 O\n0.718431 0.985694 0.962577 O\n0.281569 0.014306 0.037423 O\n",
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{
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"created_at": "2022-09-04T14:41:09.058125Z",
"structure_string": "P32 C16 N48 Cl80\n1.0\n7.939501 0.000000 0.000000\n0.000000 17.143377 0.000000\n0.000000 0.000000 29.862452\nP C N Cl\n32 16 48 80\ndirect\n0.734365 0.613294 0.773507 P\n0.258683 0.335192 0.539732 P\n0.233637 0.527944 0.685446 P\n0.234365 0.386706 0.726493 P\n0.765635 0.613294 0.273507 P\n0.758683 0.664808 0.960268 P\n0.719872 0.666465 0.550840 P\n0.241317 0.335192 0.039732 P\n0.733637 0.972056 0.685446 P\n0.766363 0.972056 0.185446 P\n0.780128 0.666465 0.050840 P\n0.258683 0.835192 0.960268 P\n0.219872 0.333535 0.949160 P\n0.266363 0.027944 0.314554 P\n0.266363 0.527944 0.185446 P\n0.758683 0.164808 0.539732 P\n0.265635 0.386706 0.226493 P\n0.733637 0.472056 0.814554 P\n0.280128 0.333535 0.449160 P\n0.719872 0.166465 0.949160 P\n0.241317 0.835192 0.460268 P\n0.765635 0.113294 0.226493 P\n0.780128 0.166465 0.449160 P\n0.734365 0.113294 0.726493 P\n0.280128 0.833535 0.050840 P\n0.741317 0.664808 0.460268 P\n0.265635 0.886706 0.273507 P\n0.233637 0.027944 0.814554 P\n0.741317 0.164808 0.039732 P\n0.234365 0.886706 0.773507 P\n0.766363 0.472056 0.314554 P\n0.219872 0.833535 0.550840 P\n0.483921 0.065054 0.681238 C\n0.984733 0.886260 0.501696 C\n0.983921 0.934946 0.818762 C\n0.484733 0.113740 0.998304 C\n0.515267 0.386260 0.498304 C\n0.984733 0.386260 0.998304 C\n0.983921 0.434946 0.681238 C\n0.016079 0.065054 0.181238 C\n0.015267 0.613740 0.001696 C\n0.483921 0.565054 0.818762 C\n0.516079 0.934946 0.318762 C\n0.516079 0.434946 0.181238 C\n0.015267 0.113740 0.498304 C\n0.484733 0.613740 0.501696 C\n0.515267 0.886260 0.001696 C\n0.016079 0.565054 0.318762 C\n0.036687 0.872902 0.543074 N\n0.556132 0.625360 0.461864 N\n0.443868 0.874640 0.961864 N\n0.828799 0.532053 0.782014 N\n0.536687 0.127098 0.956926 N\n0.463313 0.372902 0.456926 N\n0.036687 0.372902 0.956926 N\n0.056132 0.874640 0.461864 N\n0.556132 0.125360 0.038136 N\n0.954350 0.496225 0.330706 N\n0.454350 0.003775 0.330706 N\n0.963313 0.127098 0.456926 N\n0.045650 0.003775 0.830706 N\n0.951745 0.623536 0.295146 N\n0.328799 0.967947 0.782014 N\n0.828799 0.032053 0.717986 N\n0.451745 0.876464 0.295146 N\n0.322000 0.307890 0.993164 N\n0.328799 0.467947 0.717986 N\n0.678000 0.692110 0.006836 N\n0.822000 0.692110 0.506836 N\n0.943868 0.125360 0.538136 N\n0.963313 0.627098 0.043074 N\n0.954350 0.996225 0.169294 N\n0.678000 0.192110 0.493164 N\n0.548255 0.123536 0.704854 N\n0.056132 0.374640 0.038136 N\n0.822000 0.192110 0.993164 N\n0.943868 0.625360 0.961864 N\n0.048255 0.376464 0.704854 N\n0.171201 0.967947 0.282014 N\n0.451745 0.376464 0.204854 N\n0.548255 0.623536 0.795146 N\n0.045650 0.503775 0.669294 N\n0.463313 0.872902 0.043074 N\n0.536687 0.627098 0.543074 N\n0.671201 0.032053 0.217986 N\n0.048255 0.876464 0.795146 N\n0.178000 0.307890 0.493164 N\n0.443868 0.374640 0.538136 N\n0.951745 0.123536 0.204854 N\n0.671201 0.532053 0.282014 N\n0.322000 0.807890 0.506836 N\n0.178000 0.807890 0.006836 N\n0.545650 0.996225 0.669294 N\n0.171201 0.467947 0.217986 N\n0.545650 0.496225 0.830706 N\n0.454350 0.503775 0.169294 N\n0.282592 0.573045 0.498667 Cl\n0.719167 0.366599 0.785571 Cl\n0.857327 0.093483 0.911113 Cl\n0.721224 0.917708 0.338360 Cl\n0.375511 0.796358 0.794202 Cl\n0.219167 0.633401 0.714429 Cl\n0.217299 0.866616 0.707390 Cl\n0.642673 0.093483 0.411113 Cl\n0.372795 0.050262 0.869179 Cl\n0.875511 0.703642 0.794202 Cl\n0.282701 0.366616 0.292610 Cl\n0.601036 0.589995 0.929517 Cl\n0.721224 0.417708 0.161640 Cl\n0.693104 0.258576 0.908342 Cl\n0.101036 0.410005 0.570483 Cl\n0.782701 0.133384 0.292610 Cl\n0.398964 0.410005 0.070483 Cl\n0.221224 0.582292 0.338360 Cl\n0.280833 0.633401 0.214429 Cl\n0.778776 0.917708 0.838360 Cl\n0.765400 0.754436 0.917325 Cl\n0.719167 0.866599 0.714429 Cl\n0.898964 0.089995 0.070483 Cl\n0.872795 0.949738 0.630821 Cl\n0.717299 0.633384 0.707390 Cl\n0.219167 0.133401 0.785571 Cl\n0.357327 0.906517 0.588887 Cl\n0.782592 0.926955 0.498667 Cl\n0.778776 0.417708 0.661640 Cl\n0.780833 0.866599 0.214429 Cl\n0.601036 0.089995 0.570483 Cl\n0.306896 0.241424 0.408342 Cl\n0.642673 0.593483 0.088887 Cl\n0.375511 0.296358 0.705798 Cl\n0.782592 0.426955 0.001333 Cl\n0.124489 0.296358 0.205798 Cl\n0.372795 0.550262 0.630821 Cl\n0.234600 0.745564 0.417325 Cl\n0.398964 0.910005 0.429517 Cl\n0.734600 0.754436 0.417325 Cl\n0.875511 0.203642 0.705798 Cl\n0.627205 0.449738 0.369179 Cl\n0.234600 0.245564 0.082675 Cl\n0.142673 0.906517 0.088887 Cl\n0.624489 0.203642 0.205798 Cl\n0.217299 0.366616 0.792610 Cl\n0.357327 0.406517 0.911113 Cl\n0.282592 0.073045 0.001333 Cl\n0.734600 0.254436 0.082675 Cl\n0.282701 0.866616 0.207390 Cl\n0.142673 0.406517 0.411113 Cl\n0.806896 0.758576 0.091658 Cl\n0.717299 0.133384 0.792610 Cl\n0.217408 0.073045 0.501333 Cl\n0.193104 0.741424 0.591658 Cl\n0.872795 0.449738 0.869179 Cl\n0.217408 0.573045 0.998667 Cl\n0.124489 0.796358 0.294202 Cl\n0.806896 0.258576 0.408342 Cl\n0.278776 0.082292 0.661640 Cl\n0.221224 0.082292 0.161640 Cl\n0.278776 0.582292 0.838360 Cl\n0.857327 0.593483 0.588887 Cl\n0.765400 0.254436 0.582675 Cl\n0.780833 0.366599 0.285571 Cl\n0.898964 0.589995 0.429517 Cl\n0.693104 0.758576 0.591658 Cl\n0.265400 0.745564 0.917325 Cl\n0.265400 0.245564 0.582675 Cl\n0.306896 0.741424 0.091658 Cl\n0.193104 0.241424 0.908342 Cl\n0.627205 0.949738 0.130821 Cl\n0.127205 0.050262 0.369179 Cl\n0.280833 0.133401 0.285571 Cl\n0.624489 0.703642 0.294202 Cl\n0.782701 0.633384 0.207390 Cl\n0.127205 0.550262 0.130821 Cl\n0.101036 0.910005 0.929517 Cl\n0.717408 0.426955 0.501333 Cl\n0.717408 0.926955 0.998667 Cl\n",
"nsites": 176,
"nelements": 4,
"elements": [
"P",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-P",
"density": 1.9168236785638897,
"density_atomic": 0.043300969433977876,
"volume": 4064.5741261832904,
"volume_molar": 13.907634953028284,
"formula_full": "P32 C16 N48 Cl80",
"formula_reduced": "P2CN3Cl5",
"formula_anonymous": "AB2C3D5",
"energy": -999.08389054,
"energy_per_atom": -5.676613014431818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -932.63589054,
"band_gap": 3.9229,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.845000Z",
"spacegroup": 61
}
]
}