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{
"id": "mp-1202345",
"created_at": "2022-09-04T14:48:07.921229Z",
"structure_string": "Na12 Li4 Y6 Zr6 P12 C4 O68\n1.0\n11.085585 0.000000 0.000000\n0.007430 11.089581 0.000000\n0.008407 0.014958 11.123642\nNa Li Y Zr P C O\n12 4 6 6 12 4 68\ndirect\n0.185471 0.506137 0.673207 Na\n0.185165 0.479852 0.001281 Na\n0.510492 0.481876 0.674776 Na\n0.186148 0.155002 0.325934 Na\n0.186984 0.830414 0.347769 Na\n0.859169 0.154505 0.998971 Na\n0.510401 0.830364 0.326581 Na\n0.835745 0.832263 0.998868 Na\n0.509297 0.502746 0.997810 Na\n0.837307 0.155094 0.673657 Na\n0.856329 0.833343 0.672778 Na\n0.511098 0.155009 0.346442 Na\n0.041004 0.686531 0.142337 Li\n0.040440 0.300280 0.528979 Li\n0.654247 0.686963 0.530739 Li\n0.652734 0.296853 0.140052 Li\n0.848958 0.175760 0.336558 Y\n0.531264 0.493133 0.336414 Y\n0.848798 0.493060 0.018722 Y\n0.166972 0.493178 0.336867 Y\n0.849453 0.810573 0.336901 Y\n0.849217 0.494001 0.654882 Y\n0.572214 0.993048 0.837250 Zr\n0.348780 0.993522 0.607044 Zr\n0.348391 0.769880 0.836455 Zr\n0.122643 0.994925 0.836206 Zr\n0.349611 0.217825 0.836734 Zr\n0.350170 0.994042 0.066159 Zr\n0.363579 0.301875 0.145581 P\n0.038119 0.687229 0.851162 P\n0.658226 0.301793 0.851356 P\n0.658075 0.977717 0.527090 P\n0.363508 0.684164 0.528516 P\n0.658162 0.008068 0.146165 P\n0.040155 0.302869 0.820819 P\n0.657741 0.684370 0.821055 P\n0.040522 0.978037 0.146784 P\n0.332697 0.302589 0.526935 P\n0.040123 0.008746 0.527067 P\n0.332340 0.683280 0.145324 P\n0.966286 0.610217 0.454454 C\n0.966791 0.375202 0.218376 C\n0.730530 0.611213 0.217930 C\n0.730892 0.375183 0.455519 C\n0.205058 0.640397 0.189848 O\n0.688143 0.991945 0.661949 O\n0.968754 0.374711 0.917175 O\n0.683626 0.657772 0.313939 O\n0.346012 0.653049 0.010390 O\n0.683614 0.470874 0.502603 O\n0.683785 0.328423 0.359774 O\n0.683064 0.515948 0.170436 O\n0.522977 0.992730 0.495367 O\n0.349324 0.819420 0.496869 O\n0.688549 0.166417 0.836985 O\n0.687001 0.819888 0.836312 O\n0.968971 0.911243 0.456546 O\n0.490528 0.345444 0.189791 O\n0.490304 0.639884 0.484129 O\n0.428608 0.610468 0.216444 O\n0.428534 0.375061 0.455059 O\n0.522698 0.653194 0.837077 O\n0.174244 0.660508 0.836458 O\n0.349409 0.654403 0.663604 O\n0.010206 0.994072 0.012068 O\n0.009442 0.167557 0.836367 O\n0.004606 0.822171 0.838184 O\n0.347807 0.332762 0.661668 O\n0.175552 0.332794 0.835643 O\n0.349938 0.332061 0.010518 O\n0.871098 0.327941 0.171335 O\n0.013404 0.328715 0.314543 O\n0.701359 0.135245 0.189997 O\n0.730080 0.074515 0.456163 O\n0.522935 0.993042 0.177745 O\n0.175690 0.991982 0.178349 O\n0.349429 0.166651 0.177044 O\n0.014029 0.470893 0.171160 O\n0.826869 0.658041 0.171489 O\n0.701548 0.345442 0.978331 O\n0.731338 0.613021 0.916364 O\n0.995750 0.640596 0.977538 O\n0.013251 0.657015 0.358596 O\n0.013362 0.514286 0.501416 O\n0.870542 0.657580 0.501393 O\n0.729853 0.373140 0.754689 O\n0.522769 0.332436 0.836532 O\n0.969199 0.074858 0.218310 O\n0.730250 0.911236 0.216877 O\n0.969787 0.614922 0.752953 O\n0.701714 0.850483 0.483334 O\n0.265585 0.613229 0.458272 O\n0.996116 0.345982 0.693951 O\n0.701176 0.641527 0.693765 O\n0.996221 0.850775 0.189681 O\n0.205123 0.345396 0.483328 O\n0.175376 0.994462 0.495679 O\n0.688169 0.994198 0.011197 O\n0.995870 0.135585 0.483027 O\n0.348587 0.167662 0.495397 O\n0.348524 0.818187 0.176605 O\n0.827084 0.328219 0.502011 O\n0.009625 0.994826 0.662047 O\n0.265366 0.372699 0.215605 O\n0.236848 0.106340 0.722501 O\n0.461411 0.105936 0.950655 O\n0.461063 0.881449 0.722164 O\n0.236497 0.883166 0.950544 O\n0.459499 0.104430 0.723925 O\n0.237943 0.885083 0.725333 O\n0.458921 0.882315 0.949378 O\n0.237934 0.104066 0.948672 O\n",
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"Y",
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],
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"volume_molar": 7.352814959090592,
"formula_full": "Na12 Li4 Y6 Zr6 P12 C4 O68",
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},
{
"id": "mp-698303",
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"structure_string": "Mn2 P4 H72 C24 N12 Cl4 O4\n1.0\n4.173486 11.955883 0.000000\n-4.173486 11.955883 0.000000\n0.000000 9.796676 12.744268\nMn P H C N Cl O\n2 4 72 24 12 4 4\ndirect\n0.699443 0.300557 0.750000 Mn\n0.300557 0.699443 0.250000 Mn\n0.336084 0.462926 0.955848 P\n0.537074 0.663916 0.544152 P\n0.663916 0.537074 0.044152 P\n0.462926 0.336084 0.455848 P\n0.212135 0.849858 0.916887 H\n0.150142 0.787865 0.583113 H\n0.787865 0.150142 0.083113 H\n0.849858 0.212135 0.416887 H\n0.415182 0.628358 0.932835 H\n0.371642 0.584818 0.567165 H\n0.584818 0.371642 0.067165 H\n0.628358 0.415182 0.432835 H\n0.242944 0.710963 0.045751 H\n0.289037 0.757056 0.454249 H\n0.757056 0.289037 0.954249 H\n0.710963 0.242944 0.545751 H\n0.960694 0.787544 0.075440 H\n0.212456 0.039306 0.424560 H\n0.039306 0.212456 0.924560 H\n0.787544 0.960694 0.575440 H\n0.966174 0.756974 0.976523 H\n0.243026 0.033826 0.523477 H\n0.033826 0.243026 0.023477 H\n0.756974 0.966174 0.476523 H\n0.962115 0.919843 0.944458 H\n0.080157 0.037885 0.555542 H\n0.037885 0.080157 0.055542 H\n0.919843 0.962115 0.444458 H\n0.298236 0.501916 0.759794 H\n0.498084 0.701764 0.740206 H\n0.701764 0.498084 0.240206 H\n0.501916 0.298236 0.259794 H\n0.171282 0.692599 0.795294 H\n0.307401 0.828718 0.704706 H\n0.828718 0.307401 0.204706 H\n0.692599 0.171282 0.295294 H\n0.067850 0.630378 0.820123 H\n0.369622 0.932150 0.679877 H\n0.932150 0.369622 0.179877 H\n0.630378 0.067850 0.320123 H\n0.140067 0.361946 0.952302 H\n0.638054 0.859933 0.547698 H\n0.859933 0.638054 0.047698 H\n0.361946 0.140067 0.452302 H\n0.260952 0.251584 0.039785 H\n0.748416 0.739048 0.460215 H\n0.739048 0.748416 0.960215 H\n0.251584 0.260952 0.539785 H\n0.373193 0.224953 0.908559 H\n0.775047 0.626807 0.591441 H\n0.626807 0.775047 0.091441 H\n0.224953 0.373193 0.408559 H\n0.181395 0.311389 0.193609 H\n0.688611 0.818605 0.306391 H\n0.818605 0.688611 0.806391 H\n0.311389 0.181395 0.693609 H\n0.128372 0.509437 0.157772 H\n0.490563 0.871628 0.342228 H\n0.871628 0.490563 0.842228 H\n0.509437 0.128372 0.657772 H\n0.286475 0.314552 0.231614 H\n0.685448 0.713525 0.268386 H\n0.713525 0.685448 0.768386 H\n0.314552 0.286475 0.731614 H\n0.587858 0.089227 0.140591 H\n0.910773 0.412142 0.359409 H\n0.412142 0.910773 0.859409 H\n0.089227 0.587858 0.640591 H\n0.627439 0.112922 0.007311 H\n0.887078 0.372561 0.492689 H\n0.372561 0.887078 0.992689 H\n0.112922 0.627439 0.507311 H\n0.498046 0.059686 0.109881 H\n0.940314 0.501954 0.390119 H\n0.501954 0.940314 0.890119 H\n0.059686 0.498046 0.609881 H\n0.273134 0.714970 0.965047 C\n0.285030 0.726866 0.534953 C\n0.726866 0.285030 0.034953 C\n0.714970 0.273134 0.465047 C\n0.013094 0.787392 0.991813 C\n0.212608 0.986906 0.508187 C\n0.986906 0.212608 0.008187 C\n0.787392 0.013094 0.491813 C\n0.189216 0.579866 0.818796 C\n0.420134 0.810784 0.681204 C\n0.810784 0.420134 0.181204 C\n0.579866 0.189216 0.318796 C\n0.252654 0.318930 0.957760 C\n0.681070 0.747346 0.542240 C\n0.747346 0.681070 0.042240 C\n0.318930 0.252654 0.457760 C\n0.235000 0.367051 0.168205 C\n0.632949 0.765000 0.331795 C\n0.765000 0.632949 0.831795 C\n0.367051 0.235000 0.668205 C\n0.530157 0.136171 0.082805 C\n0.863829 0.469843 0.417195 C\n0.469843 0.863829 0.917195 C\n0.136171 0.530157 0.582805 C\n0.204081 0.664138 0.961752 N\n0.335862 0.795919 0.538248 N\n0.795919 0.335862 0.038248 N\n0.664138 0.204081 0.461752 N\n0.223717 0.473809 0.923529 N\n0.526191 0.776283 0.576471 N\n0.776283 0.526191 0.076471 N\n0.473809 0.223717 0.423529 N\n0.374372 0.323269 0.072215 N\n0.676731 0.625628 0.427785 N\n0.625628 0.676731 0.927785 N\n0.323269 0.374372 0.572215 N\n0.934759 0.254271 0.728135 Cl\n0.745729 0.065241 0.771865 Cl\n0.065241 0.745729 0.271865 Cl\n0.254271 0.934759 0.228135 Cl\n0.510696 0.404182 0.879988 O\n0.595818 0.489304 0.620012 O\n0.489304 0.595818 0.120012 O\n0.404182 0.510696 0.379988 O\n",
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"formula_full": "Mn2 P4 H72 C24 N12 Cl4 O4",
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},
{
"id": "mp-1223630",
"created_at": "2022-09-04T14:47:09.735767Z",
"structure_string": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18\n1.0\n-5.389693 0.000000 0.000000\n-0.001191 -7.134547 0.000000\n1.170731 3.549400 10.246633\nK Ba Na Ti Fe Si O\n1 1 2 3 1 4 18\ndirect\n0.738204 0.719069 0.436334 K\n0.259689 0.279229 0.556774 Ba\n0.001155 0.002023 0.001407 Na\n0.500543 0.743992 0.000618 Na\n0.298407 0.865422 0.715921 Ti\n0.700658 0.149804 0.282966 Ti\n0.001765 0.503493 0.001376 Ti\n0.499594 0.277580 0.999581 Fe\n0.804208 0.580534 0.726715 Si\n0.790450 0.142216 0.723789 Si\n0.210689 0.422556 0.277626 Si\n0.195786 0.852555 0.275098 Si\n0.847763 0.646820 0.885808 O\n0.798626 0.221727 0.882899 O\n0.202697 0.343089 0.117617 O\n0.152895 0.760639 0.115061 O\n0.725741 0.501895 0.090664 O\n0.273196 0.408071 0.905288 O\n0.783907 0.331518 0.663599 O\n0.215786 0.668091 0.336563 O\n0.040842 0.644908 0.665952 O\n0.031474 0.021594 0.666109 O\n0.972773 0.351754 0.334707 O\n0.962696 0.984368 0.335478 O\n0.344635 0.977149 0.884289 O\n0.652578 0.095399 0.114279 O\n0.536502 0.647886 0.673499 O\n0.529165 0.016913 0.654508 O\n0.468055 0.359503 0.347433 O\n0.459521 0.980204 0.328041 O\n",
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{
"id": "mp-1200090",
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"structure_string": "Na7 Ti1 Nb2 Si4 P2 O29 F1\n1.0\n5.545385 0.000000 0.000000\n-0.056632 7.279744 0.000000\n-1.416760 -0.558855 14.645856\nNa Ti Nb Si P O F\n7 1 2 4 2 29 1\ndirect\n0.376161 0.124274 0.442074 Na\n0.873629 0.385262 0.441591 Na\n0.381946 0.652364 0.439905 Na\n0.169122 0.871033 0.196807 Na\n0.690750 0.379938 0.078038 Na\n0.576496 0.887531 0.675337 Na\n0.042123 0.864913 0.837454 Na\n0.901433 0.886847 0.432327 Ti\n0.178000 0.375662 0.229249 Nb\n0.569763 0.395139 0.652409 Nb\n0.691495 0.663415 0.246994 Si\n0.677547 0.088795 0.253726 Si\n0.066643 0.683837 0.626276 Si\n0.058009 0.106113 0.633992 Si\n0.566417 0.624530 0.877285 P\n0.184465 0.149958 0.003081 P\n0.926388 0.575439 0.201633 O\n0.671254 0.875614 0.208575 O\n0.714074 0.675132 0.357872 O\n0.414057 0.171851 0.217211 O\n0.032566 0.092074 0.522889 O\n0.711878 0.086567 0.364416 O\n0.312287 0.208342 0.674316 O\n0.200246 0.393732 0.351038 O\n0.075382 0.895041 0.675547 O\n0.895097 0.197415 0.210570 O\n0.033211 0.690754 0.515769 O\n0.442287 0.555979 0.203407 O\n0.110318 0.966728 0.044338 O\n0.133454 0.886902 0.362595 O\n0.819850 0.193785 0.676811 O\n0.546793 0.378454 0.530241 O\n0.122651 0.318500 0.063783 O\n0.328312 0.597634 0.661485 O\n0.466146 0.149405 0.997873 O\n0.051781 0.154351 0.904055 O\n0.698840 0.609436 0.975843 O\n0.624484 0.447773 0.818537 O\n0.840082 0.582394 0.666742 O\n0.636999 0.796023 0.829858 O\n0.284658 0.628196 0.885559 O\n0.117088 0.618711 0.011319 O\n0.051562 0.383982 0.814589 O\n0.633212 0.155776 0.869673 O\n0.710546 0.897125 0.043506 O\n0.596697 0.887373 0.517102 F\n",
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{
"id": "mp-1236476",
"created_at": "2022-09-04T14:47:15.579295Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.891150 0.000000 0.000000\n0.000000 3.907205 0.015722\n0.000000 0.053419 14.924579\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.505297 0.786964 Ba\n0.500000 0.535886 0.125346 Sr\n0.500000 0.518586 0.361128 Li\n0.500000 0.512781 0.537339 Nd\n0.000000 0.062726 0.969825 Tl\n0.000000 0.009677 0.640739 Cu\n0.000000 0.016559 0.409384 Cu\n0.500000 0.010496 0.631741 O\n0.000000 0.509916 0.632451 O\n0.500000 0.016463 0.416020 O\n0.000000 0.516263 0.416339 O\n0.000000 0.990985 0.825341 O\n0.000000 0.976342 0.122678 O\n0.500000 0.415691 0.973664 O\n",
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"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
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{
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},
{
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H\n0.620294 0.065126 0.293294 H\n0.069523 0.723412 0.281940 H\n0.430477 0.723412 0.781940 H\n0.930477 0.276588 0.718060 H\n0.569523 0.276588 0.218060 H\n0.017112 0.936088 0.263201 H\n0.482888 0.936088 0.763201 H\n0.982888 0.063912 0.736799 H\n0.517112 0.063912 0.236799 H\n0.189832 0.164981 0.261152 H\n0.310168 0.164981 0.761152 H\n0.810168 0.835019 0.738848 H\n0.689832 0.835019 0.238848 H\n0.077607 0.154238 0.302981 H\n0.422393 0.154238 0.802981 H\n0.922393 0.845762 0.697019 H\n0.577607 0.845762 0.197019 H\n0.171806 0.123879 0.375144 H\n0.328194 0.123879 0.875144 H\n0.828194 0.876121 0.624856 H\n0.671806 0.876121 0.124856 H\n0.084456 0.466452 0.474948 H\n0.415544 0.466452 0.974948 H\n0.915544 0.533548 0.525052 H\n0.584456 0.533548 0.025052 H\n0.149537 0.322193 0.444117 H\n0.350463 0.322193 0.944117 H\n0.850463 0.677807 0.555883 H\n0.649537 0.677807 0.055883 H\n0.124646 0.249764 0.561864 H\n0.375354 0.249764 0.061864 H\n0.875354 0.750236 0.438136 H\n0.624646 0.750236 0.938136 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0.923251 O\n0.939460 0.119626 0.423251 O\n0.255794 0.927772 0.502855 O\n0.244206 0.927772 0.002855 O\n0.744206 0.072228 0.497145 O\n0.755794 0.072228 0.997145 O\n0.079393 0.788401 0.439395 O\n0.420607 0.788401 0.939395 O\n0.920607 0.211599 0.560605 O\n0.579393 0.211599 0.060605 O\n0.223126 0.497499 0.588670 O\n0.276874 0.497499 0.088670 O\n0.776874 0.502501 0.411330 O\n0.723126 0.502501 0.911330 O\n",
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},
{
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],
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},
{
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{
"id": "mp-1221200",
"created_at": "2022-09-04T14:48:26.029770Z",
"structure_string": "Na8 Li8 Mn2 Fe6 P8 O32 F8\n1.0\n11.122789 0.000000 0.000000\n0.000000 6.440123 0.000000\n0.000000 6.392631 11.627793\nNa Li Mn Fe P O F\n8 8 2 6 8 32 8\ndirect\n0.273476 0.853551 0.153510 Na\n0.773476 0.146449 0.346490 Na\n0.726477 0.660314 0.846845 Na\n0.226477 0.339686 0.653155 Na\n0.726524 0.146449 0.846490 Na\n0.226524 0.853551 0.653510 Na\n0.273523 0.339686 0.153155 Na\n0.773523 0.660314 0.346845 Na\n0.222754 0.342134 0.908059 Li\n0.722754 0.657866 0.591941 Li\n0.777246 0.657866 0.091941 Li\n0.277246 0.342134 0.408059 Li\n0.549365 0.017516 0.232216 Li\n0.049365 0.982484 0.267784 Li\n0.450635 0.982484 0.767784 Li\n0.950635 0.017516 0.732216 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.253946 0.829579 0.419661 P\n0.753946 0.170421 0.080339 P\n0.746054 0.170421 0.580339 P\n0.246054 0.829579 0.919661 P\n0.459789 0.493416 0.756787 P\n0.959789 0.506584 0.743213 P\n0.540211 0.506584 0.243213 P\n0.040211 0.493416 0.256787 P\n0.009395 0.378947 0.869436 O\n0.509395 0.621053 0.630564 O\n0.990605 0.621053 0.130564 O\n0.490605 0.378947 0.369436 O\n0.127677 0.766803 0.481659 O\n0.627677 0.233197 0.018341 O\n0.872323 0.233197 0.518341 O\n0.372323 0.766803 0.981659 O\n0.321197 0.491658 0.758698 O\n0.821197 0.508342 0.741302 O\n0.678803 0.508342 0.241302 O\n0.178803 0.491658 0.258698 O\n0.491214 0.369991 0.180026 O\n0.991214 0.630009 0.319974 O\n0.509386 0.233109 0.816504 O\n0.009386 0.766891 0.683496 O\n0.508786 0.630009 0.819974 O\n0.008786 0.369991 0.680026 O\n0.490614 0.766891 0.183496 O\n0.990614 0.233109 0.316504 O\n0.320366 0.588694 0.462129 O\n0.820366 0.411306 0.037871 O\n0.680333 0.013680 0.537612 O\n0.180333 0.986320 0.962388 O\n0.679634 0.411306 0.537871 O\n0.179634 0.588694 0.962129 O\n0.319667 0.986320 0.462388 O\n0.819667 0.013680 0.037612 O\n0.234497 0.960011 0.289862 O\n0.734497 0.039989 0.210138 O\n0.765503 0.039989 0.710138 O\n0.265503 0.960011 0.789862 O\n0.063246 0.143297 0.106726 F\n0.563246 0.856703 0.393274 F\n0.936754 0.856703 0.893274 F\n0.436754 0.143297 0.606726 F\n0.368422 0.223130 0.028492 F\n0.868422 0.776870 0.471508 F\n0.631578 0.776870 0.971508 F\n0.131578 0.223130 0.528492 F\n",
"nsites": 72,
"nelements": 7,
"elements": [
"Na",
"Li",
"Mn",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-Mn-Na-O-P",
"density": 3.182128745333926,
"density_atomic": 0.08644250503625946,
"volume": 832.923571219953,
"volume_molar": 6.966643039178392,
"formula_full": "Na8 Li8 Mn2 Fe6 P8 O32 F8",
"formula_reduced": "Na4Li4MnFe3P4(O4F)4",
"formula_anonymous": "AB3C4D4E4F4G16",
"energy": -500.30654029,
"energy_per_atom": -6.948701948472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.75454029,
"band_gap": 3.8622,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 34.0000976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.498000Z",
"spacegroup": 14
}
]
}