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{
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{
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{
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"structure_string": "Mn17 Nb31 N48\n1.0\n2.668312 -4.621652 0.000000\n2.668312 4.621652 0.000000\n0.000000 0.000000 40.370088\nMn Nb N\n17 31 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.251172 Mn\n0.000000 0.000000 0.874023 Mn\n0.333333 0.666667 0.000000 Mn\n0.000000 0.000000 0.125977 Mn\n0.333333 0.666667 0.250764 Mn\n0.333333 0.666667 0.374569 Mn\n0.000000 0.000000 0.374514 Mn\n0.333333 0.666667 0.625431 Mn\n0.333333 0.666667 0.749236 Mn\n0.000000 0.000000 0.625486 Mn\n0.000000 0.000000 0.748828 Mn\n0.666667 0.333333 0.874379 Mn\n0.000000 0.000000 0.500000 Mn\n0.666667 0.333333 0.125621 Mn\n0.666667 0.333333 0.374374 Mn\n0.666667 0.333333 0.625626 Mn\n0.000167 0.669052 0.063033 Nb\n0.003140 0.670475 0.313712 Nb\n0.999868 0.669066 0.563631 Nb\n0.000189 0.669219 0.811938 Nb\n0.330948 0.999833 0.936967 Nb\n0.330781 0.999811 0.188062 Nb\n0.330934 0.000132 0.436369 Nb\n0.000167 0.331115 0.936967 Nb\n0.000189 0.330970 0.188062 Nb\n0.999868 0.330803 0.436369 Nb\n0.333333 0.666667 0.874322 Nb\n0.333333 0.666667 0.125678 Nb\n0.333333 0.666667 0.500000 Nb\n0.330948 0.331115 0.063033 Nb\n0.329525 0.332665 0.313712 Nb\n0.330934 0.330803 0.563631 Nb\n0.330781 0.330970 0.811938 Nb\n0.329525 0.996860 0.686288 Nb\n0.668885 0.669052 0.936967 Nb\n0.669197 0.669066 0.436369 Nb\n0.669030 0.669219 0.188062 Nb\n0.667335 0.670475 0.686288 Nb\n0.666667 0.333333 0.000000 Nb\n0.666667 0.333333 0.251133 Nb\n0.666667 0.333333 0.500000 Nb\n0.666667 0.333333 0.748867 Nb\n0.668885 0.999833 0.063033 Nb\n0.667335 0.996860 0.313712 Nb\n0.669197 0.000132 0.563631 Nb\n0.669030 0.999811 0.811938 Nb\n0.003140 0.332665 0.686288 Nb\n0.996550 0.665027 0.904277 N\n0.998614 0.660730 0.404293 N\n0.996392 0.663922 0.155367 N\n0.002391 0.666408 0.220464 N\n0.001965 0.666177 0.969597 N\n0.000830 0.671864 0.469228 N\n0.999298 0.659791 0.654220 N\n0.999156 0.667531 0.719134 N\n0.002391 0.335983 0.779536 N\n0.000830 0.328966 0.530772 N\n0.334973 0.331524 0.904277 N\n0.336078 0.332470 0.155367 N\n0.339270 0.337883 0.404293 N\n0.340209 0.339508 0.654220 N\n0.333823 0.335788 0.969597 N\n0.333592 0.335983 0.220464 N\n0.328136 0.328966 0.469228 N\n0.332469 0.331625 0.719134 N\n0.671034 0.999170 0.469228 N\n0.668476 0.003450 0.904277 N\n0.667530 0.003608 0.155367 N\n0.662117 0.001386 0.404293 N\n0.333823 0.998035 0.030403 N\n0.332469 0.000844 0.280866 N\n0.334973 0.003450 0.095723 N\n0.328136 0.999170 0.530772 N\n0.340209 0.000702 0.345780 N\n0.333592 0.997609 0.779536 N\n0.339270 0.001386 0.595707 N\n0.336078 0.003608 0.844633 N\n0.664212 0.666177 0.030403 N\n0.668476 0.665027 0.095723 N\n0.668375 0.667531 0.280866 N\n0.660492 0.659791 0.345780 N\n0.664017 0.666408 0.779536 N\n0.662117 0.660730 0.595707 N\n0.671034 0.671864 0.530772 N\n0.667530 0.663922 0.844633 N\n0.664017 0.997609 0.220464 N\n0.664212 0.998035 0.969597 N\n0.668375 0.000844 0.719134 N\n0.660492 0.000702 0.654220 N\n0.001965 0.335788 0.030403 N\n0.996550 0.331524 0.095723 N\n0.999298 0.339508 0.345780 N\n0.999156 0.331625 0.280866 N\n0.998614 0.337883 0.595707 N\n0.996392 0.332470 0.844633 N\n",
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{
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"structure_string": "Sm4 Fe34 C3\n1.0\n4.339309 2.504750 4.133676\n-4.327930 2.488585 4.131536\n-0.016538 -10.015347 8.282524\nSm Fe C\n4 34 3\ndirect\n0.665841 0.650495 0.326354 Sm\n0.662259 0.661919 0.823884 Sm\n0.334159 0.349505 0.173646 Sm\n0.337741 0.338081 0.676116 Sm\n0.340812 0.344246 0.428612 Fe\n0.342638 0.342042 0.925803 Fe\n0.341478 0.854752 0.171360 Fe\n0.341760 0.849916 0.671822 Fe\n0.853135 0.342296 0.171000 Fe\n0.849108 0.342142 0.672036 Fe\n0.659188 0.655754 0.071388 Fe\n0.657362 0.657958 0.574197 Fe\n0.658522 0.145248 0.328640 Fe\n0.658240 0.150084 0.828178 Fe\n0.146865 0.657704 0.329000 Fe\n0.150892 0.657858 0.827964 Fe\n0.903113 0.904096 0.452459 Fe\n0.905854 0.905341 0.950631 Fe\n0.096887 0.095904 0.047541 Fe\n0.094146 0.094659 0.549369 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.000988 0.500544 0.999300 Fe\n0.999012 0.499456 0.500700 Fe\n0.501168 0.998263 0.998772 Fe\n0.498832 0.001737 0.501228 Fe\n0.285233 0.716435 0.999341 Fe\n0.285251 0.715756 0.500293 Fe\n0.713790 0.000644 0.141960 Fe\n0.712587 0.000516 0.644204 Fe\n0.001716 0.285042 0.357790 Fe\n0.998547 0.287603 0.856238 Fe\n0.286210 0.999356 0.358040 Fe\n0.287413 0.999484 0.855796 Fe\n0.998284 0.714958 0.142210 Fe\n0.001453 0.712397 0.643762 Fe\n0.714767 0.283565 0.500659 Fe\n0.714749 0.284244 0.999707 Fe\n0.499185 0.499740 0.998570 C\n0.500815 0.500260 0.501430 C\n0.500000 0.000000 0.250000 C\n",
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{
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"structure_string": "Eu12 Mo20 O78\n1.0\n11.918077 -0.003215 -1.296114\n-5.472848 10.587185 -1.296114\n-0.016997 -0.027912 14.269646\nEu Mo O\n12 20 78\ndirect\n0.711067 0.030441 0.357485 Eu\n0.059495 0.758964 0.412638 Eu\n0.940505 0.241036 0.587362 Eu\n0.478979 0.361348 0.415312 Eu\n0.638652 0.521021 0.084688 Eu\n0.521021 0.638652 0.584688 Eu\n0.030441 0.711067 0.857485 Eu\n0.241036 0.940505 0.087362 Eu\n0.758964 0.059495 0.912638 Eu\n0.969559 0.288933 0.142515 Eu\n0.361348 0.478979 0.915312 Eu\n0.288933 0.969559 0.642515 Eu\n0.741232 0.432861 0.661765 Mo\n0.893273 0.937437 0.136199 Mo\n0.106727 0.062563 0.863801 Mo\n0.996967 0.619324 0.118028 Mo\n0.687403 0.684153 0.360866 Mo\n0.432861 0.741232 0.161765 Mo\n0.383283 0.819494 0.861595 Mo\n0.616717 0.180506 0.138405 Mo\n0.003033 0.380676 0.881972 Mo\n0.684153 0.687403 0.860866 Mo\n0.312597 0.315847 0.639134 Mo\n0.315847 0.312597 0.139134 Mo\n0.258768 0.567139 0.338235 Mo\n0.937437 0.893273 0.636199 Mo\n0.619324 0.996967 0.618028 Mo\n0.819494 0.383283 0.361595 Mo\n0.380676 0.003033 0.381972 Mo\n0.062563 0.106727 0.363801 Mo\n0.567139 0.258768 0.838235 Mo\n0.180506 0.616717 0.638405 Mo\n0.023866 0.704079 0.235410 O\n0.871994 0.582174 0.706315 O\n0.630684 0.616764 0.236189 O\n0.706988 0.844197 0.888263 O\n0.295921 0.976134 0.264590 O\n0.416027 0.416689 0.064251 O\n0.058914 0.465131 0.582054 O\n0.155803 0.293012 0.611737 O\n0.265558 0.827001 0.928886 O\n0.327120 0.608184 0.642876 O\n0.961497 0.127721 0.441950 O\n0.023371 0.145281 0.241051 O\n0.726770 0.067196 0.535380 O\n0.643232 0.145307 0.257479 O\n0.688303 0.833067 0.384835 O\n0.734442 0.172999 0.071114 O\n0.559056 0.344487 0.943656 O\n0.494231 0.943903 0.378919 O\n0.220831 0.221930 0.905276 O\n0.221930 0.220831 0.405276 O\n0.440944 0.655513 0.056344 O\n0.172999 0.734442 0.571114 O\n0.293012 0.155803 0.111737 O\n0.616764 0.630684 0.736189 O\n0.505768 0.056097 0.621081 O\n0.932804 0.273230 0.964620 O\n0.943903 0.494231 0.878919 O\n0.417826 0.128006 0.793685 O\n0.391816 0.672880 0.857124 O\n0.369316 0.383236 0.763811 O\n0.127721 0.961497 0.941950 O\n0.833067 0.688303 0.884835 O\n0.372149 0.627851 0.250000 O\n0.830745 0.533021 0.075692 O\n0.938936 0.041401 0.635617 O\n0.533021 0.830745 0.575692 O\n0.854693 0.356768 0.242521 O\n0.166933 0.311697 0.115165 O\n0.582174 0.871994 0.206315 O\n0.311697 0.166933 0.615165 O\n0.827001 0.265558 0.428886 O\n0.778070 0.779169 0.594724 O\n0.872279 0.038503 0.058050 O\n0.976629 0.854719 0.758949 O\n0.383236 0.369316 0.263811 O\n0.779169 0.778070 0.094725 O\n0.145307 0.643232 0.757479 O\n0.608184 0.327120 0.142876 O\n0.056097 0.505768 0.121081 O\n0.655513 0.440944 0.556344 O\n0.203394 0.678193 0.367068 O\n0.583311 0.583973 0.435749 O\n0.672880 0.391816 0.357124 O\n0.976134 0.295921 0.764590 O\n0.038503 0.872279 0.558050 O\n0.061064 0.958599 0.364383 O\n0.704079 0.023866 0.735410 O\n0.344487 0.559056 0.443656 O\n0.627851 0.372149 0.750000 O\n0.067196 0.726770 0.035380 O\n0.796606 0.321807 0.632932 O\n0.534869 0.941086 0.917946 O\n0.465131 0.058914 0.082054 O\n0.583973 0.583311 0.935749 O\n0.958599 0.061064 0.864383 O\n0.678193 0.203394 0.867068 O\n0.356768 0.854693 0.742521 O\n0.128006 0.417826 0.293685 O\n0.466979 0.169255 0.424308 O\n0.416689 0.416027 0.564251 O\n0.854719 0.976629 0.258949 O\n0.844197 0.706988 0.388263 O\n0.145281 0.023371 0.741051 O\n0.941086 0.534869 0.417946 O\n0.273230 0.932804 0.464620 O\n0.169255 0.466979 0.924308 O\n0.041401 0.938936 0.135617 O\n0.321807 0.796606 0.132932 O\n",
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"formula_full": "Eu12 Mo20 O78",
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},
{
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{
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{
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"structure_string": "Mn24 H2 O48\n1.0\n5.914342 0.000000 0.000000\n0.000000 9.141166 0.000000\n0.000000 8.630821 14.002926\nMn H O\n24 2 48\ndirect\n0.874849 0.001119 0.501108 Mn\n0.876389 0.499395 0.500515 Mn\n0.375086 0.000018 0.499796 Mn\n0.373471 0.499912 0.501124 Mn\n0.874969 0.602934 0.158674 Mn\n0.874607 0.100836 0.159630 Mn\n0.374891 0.599251 0.157917 Mn\n0.374988 0.106891 0.155057 Mn\n0.880086 0.898019 0.843655 Mn\n0.874821 0.397578 0.842188 Mn\n0.370330 0.897043 0.844012 Mn\n0.375054 0.397792 0.842085 Mn\n0.624914 0.000018 0.999796 Mn\n0.626529 0.499912 0.001124 Mn\n0.125151 0.001119 0.001108 Mn\n0.123611 0.499395 0.000515 Mn\n0.625012 0.106891 0.655057 Mn\n0.625109 0.599251 0.657917 Mn\n0.125393 0.100836 0.659630 Mn\n0.125031 0.602934 0.658674 Mn\n0.624946 0.397792 0.342085 Mn\n0.629670 0.897043 0.344012 Mn\n0.125179 0.397578 0.342188 Mn\n0.119914 0.898019 0.343655 Mn\n0.374920 0.761177 0.266424 H\n0.625080 0.761177 0.766424 H\n0.876715 0.656128 0.938630 O\n0.874132 0.156381 0.938007 O\n0.374046 0.655312 0.939271 O\n0.375745 0.156371 0.938425 O\n0.874693 0.844439 0.062289 O\n0.874188 0.343225 0.061939 O\n0.375172 0.843397 0.062441 O\n0.375040 0.343628 0.062205 O\n0.125868 0.156381 0.438007 O\n0.123285 0.656128 0.438630 O\n0.624255 0.156371 0.438425 O\n0.625954 0.655312 0.439271 O\n0.624960 0.343628 0.562205 O\n0.624828 0.843397 0.562441 O\n0.125812 0.343225 0.561939 O\n0.125307 0.844439 0.562289 O\n0.125385 0.948595 0.899199 O\n0.124900 0.447999 0.898736 O\n0.625057 0.946417 0.898506 O\n0.625031 0.454023 0.896437 O\n0.123140 0.550510 0.102382 O\n0.125090 0.053499 0.102043 O\n0.626858 0.551413 0.102227 O\n0.624448 0.052296 0.101334 O\n0.875100 0.447999 0.398736 O\n0.874615 0.948595 0.399199 O\n0.374969 0.454023 0.396437 O\n0.374943 0.946417 0.398506 O\n0.874910 0.053499 0.602043 O\n0.876860 0.550510 0.602382 O\n0.375552 0.052296 0.601334 O\n0.373142 0.551413 0.602227 O\n0.125055 0.869765 0.774014 O\n0.125149 0.372377 0.772774 O\n0.624820 0.862402 0.772423 O\n0.624932 0.369960 0.773123 O\n0.129122 0.629422 0.227871 O\n0.127014 0.126780 0.227981 O\n0.620664 0.629316 0.227986 O\n0.622973 0.125677 0.228477 O\n0.874851 0.372377 0.272774 O\n0.874945 0.869765 0.274014 O\n0.375068 0.369960 0.273123 O\n0.375180 0.862402 0.272423 O\n0.872986 0.126780 0.727981 O\n0.870878 0.629422 0.727871 O\n0.377027 0.125677 0.728477 O\n0.379336 0.629316 0.727986 O\n",
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{
"id": "mp-1173632",
"created_at": "2022-09-04T14:45:29.043934Z",
"structure_string": "Sr16 Fe16 O43\n1.0\n4.843538 0.013232 2.789555\n1.636715 4.567419 2.772696\n0.182027 -0.036086 44.320751\nSr Fe O\n16 16 43\ndirect\n0.250116 0.250532 0.031237 Sr\n0.249251 0.251326 0.154225 Sr\n0.734822 0.748629 0.095694 Sr\n0.250749 0.248674 0.283275 Sr\n0.750000 0.750000 0.218750 Sr\n0.249884 0.249468 0.406263 Sr\n0.765178 0.751371 0.341806 Sr\n0.248933 0.249440 0.529513 Sr\n0.734593 0.747869 0.470773 Sr\n0.241680 0.240356 0.660306 Sr\n0.749831 0.746549 0.594316 Sr\n0.258320 0.259644 0.777194 Sr\n0.750000 0.750000 0.718750 Sr\n0.251067 0.250560 0.907987 Sr\n0.750169 0.753451 0.843184 Sr\n0.765407 0.752131 0.966727 Sr\n0.978020 0.019075 0.997522 Fe\n0.999643 0.000825 0.124896 Fe\n0.522075 0.481913 0.064927 Fe\n0.975407 0.980902 0.252561 Fe\n0.524593 0.519098 0.184939 Fe\n0.977925 0.018087 0.372573 Fe\n0.500357 0.499175 0.312604 Fe\n0.000554 0.000107 0.499962 Fe\n0.521980 0.480925 0.439978 Fe\n0.980016 0.980141 0.627454 Fe\n0.524273 0.518300 0.560244 Fe\n0.997565 0.999766 0.750301 Fe\n0.502435 0.500234 0.687199 Fe\n0.975727 0.981700 0.877256 Fe\n0.519984 0.519859 0.810046 Fe\n0.499446 0.499893 0.937538 Fe\n0.236301 0.268767 0.093009 O\n0.228820 0.781121 0.086979 O\n0.749630 0.251811 0.031048 O\n0.750861 0.750063 0.031440 O\n0.249779 0.732026 0.156885 O\n0.735774 0.262244 0.096908 O\n0.250000 0.750000 0.218750 O\n0.705453 0.219084 0.162989 O\n0.774951 0.735853 0.153194 O\n0.250221 0.767974 0.280615 O\n0.750000 0.250000 0.218750 O\n0.263699 0.231233 0.344491 O\n0.271180 0.718879 0.350521 O\n0.794547 0.280916 0.274511 O\n0.725049 0.764147 0.284306 O\n0.764226 0.237756 0.340592 O\n0.236273 0.267462 0.468173 O\n0.750370 0.248189 0.406452 O\n0.228639 0.781403 0.461831 O\n0.252876 0.729208 0.531341 O\n0.749139 0.749937 0.406060 O\n0.736554 0.263851 0.471968 O\n0.707271 0.216616 0.538621 O\n0.246692 0.754235 0.592402 O\n0.753590 0.256265 0.594017 O\n0.774630 0.736741 0.527961 O\n0.269893 0.780066 0.651397 O\n0.250000 0.250000 0.718750 O\n0.784578 0.267560 0.652194 O\n0.250000 0.750000 0.718750 O\n0.750000 0.250000 0.718750 O\n0.745660 0.747784 0.658728 O\n0.230107 0.719934 0.786103 O\n0.715422 0.232440 0.785306 O\n0.253308 0.745765 0.845098 O\n0.754340 0.752216 0.778772 O\n0.263727 0.232538 0.969327 O\n0.746410 0.243735 0.843483 O\n0.247124 0.770792 0.906159 O\n0.271361 0.718597 0.975669 O\n0.792729 0.283384 0.898879 O\n0.763446 0.236149 0.965532 O\n0.725370 0.763259 0.909539 O\n",
"nsites": 75,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.067943175379804,
"density_atomic": 0.07672384338143248,
"volume": 977.5318427041983,
"volume_molar": 7.849112472195816,
"formula_full": "Sr16 Fe16 O43",
"formula_reduced": "Sr16Fe16O43",
"formula_anonymous": "A16B16C43",
"energy": -546.25060911,
"energy_per_atom": -7.2833414548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.61360911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.0010783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.274000Z",
"spacegroup": 2
},
{
"id": "mp-766377",
"created_at": "2022-09-04T14:43:13.265547Z",
"structure_string": "Zn9 Fe15 O32\n1.0\n4.266110 -4.233254 -0.015259\n-4.274213 -0.024041 -4.276355\n12.849586 12.721242 -8.509451\nZn Fe O\n9 15 32\ndirect\n0.216766 0.936716 0.155658 Zn\n0.998462 0.005307 0.000360 Zn\n0.719221 0.935980 0.155519 Zn\n0.470558 0.441986 0.407956 Zn\n0.971398 0.441730 0.407842 Zn\n0.843030 0.688968 0.530637 Zn\n0.718068 0.936725 0.655877 Zn\n0.594760 0.187314 0.781309 Zn\n0.469283 0.438142 0.905831 Zn\n0.344107 0.687278 0.030318 Fe\n0.217024 0.434108 0.155647 Fe\n0.685038 0.367045 0.061455 Fe\n0.433811 0.867431 0.311584 Fe\n0.092769 0.185743 0.281463 Fe\n0.753220 0.507393 0.252401 Fe\n0.969009 0.939934 0.408140 Fe\n0.218822 0.937410 0.656235 Fe\n0.189988 0.370087 0.563607 Fe\n0.245625 0.503074 0.747585 Fe\n0.502428 0.009780 0.499256 Fe\n0.468370 0.934644 0.905331 Fe\n0.718791 0.437901 0.656174 Fe\n0.942534 0.871502 0.814184 Fe\n0.970480 0.437243 0.906206 Fe\n0.044602 0.557729 0.093650 O\n0.511925 0.556458 0.092590 O\n0.399125 0.797748 0.214157 O\n0.038665 0.077148 0.101793 O\n0.391637 0.316148 0.219537 O\n0.149254 0.821000 0.465636 O\n0.916231 0.832781 0.219981 O\n0.268890 0.538773 0.343663 O\n0.519187 0.040716 0.092433 O\n0.263401 0.061273 0.343495 O\n0.151350 0.301125 0.466211 O\n0.028002 0.570784 0.598631 O\n0.670476 0.822505 0.466568 O\n0.789032 0.579897 0.348623 O\n0.923919 0.315401 0.219817 O\n0.666525 0.331586 0.467308 O\n0.407961 0.829501 0.715543 O\n0.797059 0.061213 0.343845 O\n0.543887 0.560500 0.596599 O\n0.030034 0.044901 0.597108 O\n0.909289 0.801644 0.715310 O\n0.409663 0.304126 0.714132 O\n0.165560 0.794347 0.965298 O\n0.528195 0.073907 0.598312 O\n0.279770 0.572574 0.845606 O\n0.891997 0.312728 0.715578 O\n0.626434 0.804320 0.967098 O\n0.162096 0.342640 0.966160 O\n0.295329 0.060796 0.846883 O\n0.781501 0.546073 0.846483 O\n0.778883 0.067793 0.848182 O\n0.656553 0.298430 0.963194 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.188415556382406,
"density_atomic": 0.0902702076084792,
"volume": 620.3597120645134,
"volume_molar": 6.671238406938517,
"formula_full": "Zn9 Fe15 O32",
"formula_reduced": "Zn9Fe15O32",
"formula_anonymous": "A9B15C32",
"energy": -388.4922656,
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"energy_uncorrected": -332.6682656,
"band_gap": 0.0,
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"total_magnetization": 74.0003978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.766000Z",
"spacegroup": 1
}
]
}