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{
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{
"id": "mp-759945",
"created_at": "2022-09-04T14:39:05.721028Z",
"structure_string": "Li8 Mn16 O4 F32\n1.0\n5.463000 0.000000 0.000000\n0.000000 9.456439 0.000000\n0.000000 0.000000 14.594568\nLi Mn O F\n8 16 4 32\ndirect\n0.752467 0.004137 0.898022 Li\n0.752467 0.995863 0.101978 Li\n0.247533 0.495863 0.398022 Li\n0.247533 0.504137 0.601978 Li\n0.266841 0.524186 0.097494 Li\n0.266841 0.475814 0.902506 Li\n0.733159 0.024186 0.402506 Li\n0.733159 0.975814 0.597494 Li\n0.771155 0.330584 0.058834 Mn\n0.771155 0.669416 0.941166 Mn\n0.769212 0.666143 0.238208 Mn\n0.769212 0.333857 0.761792 Mn\n0.230788 0.166143 0.261792 Mn\n0.230788 0.833857 0.738208 Mn\n0.228845 0.830584 0.441166 Mn\n0.228845 0.169416 0.558834 Mn\n0.238082 0.839890 0.936985 Mn\n0.238082 0.160110 0.063015 Mn\n0.234546 0.174042 0.759166 Mn\n0.234546 0.825958 0.240834 Mn\n0.765454 0.674042 0.740834 Mn\n0.765454 0.325958 0.259166 Mn\n0.761918 0.660110 0.436985 Mn\n0.761918 0.339890 0.563015 Mn\n0.952877 0.194156 0.159107 O\n0.952877 0.805844 0.840893 O\n0.047123 0.305844 0.659107 O\n0.047123 0.694156 0.340893 O\n0.880875 0.149081 0.496742 F\n0.880875 0.850919 0.503258 F\n0.907972 0.838855 0.164579 F\n0.907972 0.161145 0.835421 F\n0.912301 0.495737 0.160453 F\n0.912301 0.504263 0.839547 F\n0.968646 0.500000 0.500000 F\n0.031354 0.000000 0.000000 F\n0.087699 0.995737 0.339547 F\n0.087699 0.004263 0.660453 F\n0.092028 0.338855 0.335421 F\n0.092028 0.661145 0.664579 F\n0.119125 0.350919 0.996742 F\n0.119125 0.649081 0.003258 F\n0.412942 0.649314 0.495072 F\n0.412942 0.350686 0.504928 F\n0.426629 0.665542 0.172938 F\n0.426629 0.334458 0.827062 F\n0.394702 0.004711 0.166872 F\n0.394702 0.995289 0.833128 F\n0.453674 0.325995 0.158461 F\n0.453674 0.674005 0.841539 F\n0.430606 0.000000 0.500000 F\n0.569394 0.500000 0.000000 F\n0.546326 0.174005 0.658461 F\n0.546326 0.825995 0.341539 F\n0.605298 0.495289 0.666872 F\n0.605298 0.504711 0.333128 F\n0.573371 0.165542 0.327062 F\n0.573371 0.834458 0.672938 F\n0.587058 0.149314 0.004928 F\n0.587058 0.850686 0.995072 F\n",
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],
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"formula_full": "Li8 Mn16 O4 F32",
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"updated_at": "2021-11-28T01:34:42.757000Z",
"spacegroup": 18
},
{
"id": "mp-704851",
"created_at": "2022-09-04T14:40:37.810879Z",
"structure_string": "Fe16 Mo24 O96\n1.0\n9.410479 0.000000 0.000000\n0.000000 16.009887 0.000000\n0.000000 5.322829 15.164943\nFe Mo O\n16 24 96\ndirect\n0.466793 0.187853 0.679841 Fe\n0.518216 0.941203 0.415650 Fe\n0.018216 0.058797 0.584350 Fe\n0.984443 0.438534 0.415703 Fe\n0.541036 0.423056 0.954005 Fe\n0.027213 0.183108 0.184271 Fe\n0.474846 0.682708 0.185876 Fe\n0.041036 0.576944 0.045995 Fe\n0.460670 0.073925 0.045687 Fe\n0.974846 0.317292 0.814124 Fe\n0.960670 0.926075 0.954313 Fe\n0.036344 0.688291 0.681792 Fe\n0.527213 0.816892 0.815729 Fe\n0.536344 0.311709 0.318208 Fe\n0.966793 0.812147 0.320159 Fe\n0.484443 0.561466 0.584297 Fe\n0.886006 0.016613 0.384205 Mo\n0.112672 0.639879 0.248845 Mo\n0.612672 0.360121 0.751155 Mo\n0.128513 0.972425 0.138036 Mo\n0.387220 0.139692 0.249005 Mo\n0.374155 0.475337 0.135341 Mo\n0.253482 0.757260 0.488054 Mo\n0.132479 0.112289 0.786759 Mo\n0.746403 0.733234 0.019834 Mo\n0.758100 0.232078 0.018916 Mo\n0.873546 0.387799 0.212982 Mo\n0.386006 0.983387 0.615795 Mo\n0.874155 0.524663 0.864659 Mo\n0.246795 0.254608 0.486847 Mo\n0.628513 0.027575 0.861964 Mo\n0.753482 0.242740 0.511946 Mo\n0.887220 0.860308 0.750995 Mo\n0.258100 0.767922 0.981084 Mo\n0.616983 0.513546 0.387100 Mo\n0.246403 0.266766 0.980166 Mo\n0.116983 0.486454 0.612900 Mo\n0.373546 0.612201 0.787018 Mo\n0.632479 0.887711 0.213241 Mo\n0.746795 0.745392 0.513153 Mo\n0.214118 0.187702 0.244848 O\n0.108847 0.756827 0.415759 O\n0.787106 0.313972 0.754359 O\n0.893109 0.964305 0.662959 O\n0.058571 0.582590 0.637307 O\n0.615338 0.164427 0.003957 O\n0.195457 0.983347 0.609568 O\n0.984006 0.708644 0.276659 O\n0.608847 0.243173 0.584241 O\n0.646321 0.645581 0.554525 O\n0.496770 0.471783 0.050866 O\n0.001613 0.967864 0.056164 O\n0.118688 0.875374 0.234635 O\n0.636086 0.840502 0.498154 O\n0.115338 0.835573 0.996043 O\n0.120234 0.245333 0.067828 O\n0.440080 0.605419 0.685452 O\n0.424419 0.123197 0.145969 O\n0.572500 0.367046 0.858092 O\n0.186550 0.752944 0.594337 O\n0.402741 0.509467 0.874214 O\n0.439208 0.884243 0.700915 O\n0.344853 0.825858 0.878935 O\n0.287106 0.686028 0.245641 O\n0.155752 0.324446 0.879526 O\n0.543078 0.511175 0.490874 O\n0.655752 0.675554 0.120474 O\n0.445194 0.079630 0.639124 O\n0.043078 0.488825 0.509126 O\n0.620234 0.754667 0.932172 O\n0.072500 0.632954 0.141908 O\n0.813940 0.751433 0.406939 O\n0.313040 0.162610 0.976084 O\n0.501613 0.032136 0.943836 O\n0.940080 0.394581 0.314548 O\n0.902741 0.490533 0.125786 O\n0.463309 0.700846 0.809965 O\n0.568522 0.904755 0.311029 O\n0.102002 0.014178 0.879535 O\n0.387423 0.332605 0.001347 O\n0.692736 0.336742 0.022657 O\n0.106503 0.530941 0.328948 O\n0.694741 0.514144 0.904538 O\n0.092644 0.066000 0.171857 O\n0.465779 0.982957 0.514787 O\n0.319694 0.133313 0.773314 O\n0.602002 0.985822 0.120465 O\n0.194741 0.485856 0.095462 O\n0.883319 0.250347 0.930745 O\n0.062321 0.387895 0.697799 O\n0.924419 0.876803 0.854031 O\n0.388645 0.376897 0.229940 O\n0.383319 0.749653 0.069255 O\n0.939208 0.115757 0.299085 O\n0.862730 0.338385 0.497775 O\n0.041534 0.204988 0.800830 O\n0.819694 0.866687 0.226686 O\n0.714118 0.812298 0.755152 O\n0.146321 0.354419 0.445475 O\n0.965779 0.017043 0.485213 O\n0.813040 0.837390 0.023916 O\n0.996770 0.528217 0.949134 O\n0.016682 0.787272 0.730930 O\n0.313940 0.248567 0.593061 O\n0.963309 0.299154 0.190035 O\n0.945194 0.920370 0.360876 O\n0.068522 0.095245 0.688971 O\n0.807892 0.512782 0.391474 O\n0.411571 0.568090 0.170215 O\n0.887660 0.743564 0.589160 O\n0.853488 0.143146 0.557568 O\n0.192736 0.663258 0.977343 O\n0.186412 0.634083 0.773090 O\n0.516682 0.212728 0.269070 O\n0.541534 0.795012 0.199170 O\n0.307892 0.487218 0.608526 O\n0.136086 0.159498 0.501846 O\n0.558571 0.417410 0.362693 O\n0.592644 0.934000 0.828143 O\n0.484006 0.291356 0.723341 O\n0.911571 0.431910 0.829785 O\n0.686550 0.247056 0.405663 O\n0.686412 0.365917 0.226910 O\n0.805658 0.015841 0.906041 O\n0.387660 0.256436 0.410840 O\n0.844853 0.174142 0.121065 O\n0.888645 0.623103 0.770060 O\n0.393109 0.035695 0.337041 O\n0.353488 0.856854 0.442432 O\n0.618688 0.124626 0.765365 O\n0.305658 0.984159 0.093959 O\n0.562321 0.612105 0.302201 O\n0.887423 0.667395 0.998653 O\n0.606503 0.469059 0.671052 O\n0.362730 0.661615 0.502225 O\n0.695457 0.016653 0.390432 O\n",
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},
{
"id": "mp-705435",
"created_at": "2022-09-04T14:47:22.073935Z",
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{
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{
"id": "mp-531604",
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"structure_string": "Li20 Mn20 O40\n1.0\n2.880746 23.620565 0.000000\n-2.880746 23.620565 0.000000\n0.000000 0.701741 5.718633\nLi Mn O\n20 20 40\ndirect\n0.200095 0.200095 0.793950 Li\n0.402630 0.898584 0.597192 Li\n0.898584 0.402630 0.597192 Li\n0.601029 0.601029 0.392756 Li\n0.200238 0.200238 0.301741 Li\n0.800887 0.302583 0.192068 Li\n0.302583 0.800887 0.192068 Li\n0.005666 0.494135 0.996316 Li\n0.601239 0.601239 0.897667 Li\n0.203322 0.698101 0.789536 Li\n0.698101 0.203322 0.789536 Li\n0.000328 0.000328 0.985111 Li\n0.003164 0.003164 0.487211 Li\n0.605829 0.095056 0.390724 Li\n0.095056 0.605829 0.390724 Li\n0.399877 0.399877 0.585280 Li\n0.400783 0.400783 0.092406 Li\n0.799350 0.799350 0.187569 Li\n0.801884 0.801884 0.691994 Li\n0.494135 0.005666 0.996316 Li\n0.702046 0.702046 0.795245 Mn\n0.102490 0.102490 0.393792 Mn\n0.701960 0.701960 0.296042 Mn\n0.401065 0.903325 0.095474 Mn\n0.903325 0.401065 0.095474 Mn\n0.502721 0.502721 0.989641 Mn\n0.102414 0.102414 0.894000 Mn\n0.300364 0.804910 0.692100 Mn\n0.804910 0.300364 0.692100 Mn\n0.902376 0.902376 0.587924 Mn\n0.502573 0.502573 0.489912 Mn\n0.701641 0.203378 0.288891 Mn\n0.203378 0.701641 0.288891 Mn\n0.302019 0.302019 0.191719 Mn\n0.902229 0.902229 0.088668 Mn\n0.103670 0.600570 0.890100 Mn\n0.600570 0.103670 0.890100 Mn\n0.301914 0.301914 0.692394 Mn\n0.503058 0.000841 0.494788 Mn\n0.000841 0.503058 0.494788 Mn\n0.752044 0.752044 0.725611 O\n0.471035 0.933752 0.545202 O\n0.933752 0.471035 0.545202 O\n0.152692 0.152692 0.326198 O\n0.652580 0.652580 0.326352 O\n0.752351 0.752351 0.262793 O\n0.869455 0.336196 0.143714 O\n0.336196 0.869455 0.143714 O\n0.471119 0.933738 0.045331 O\n0.933738 0.471119 0.045331 O\n0.553253 0.553253 0.922710 O\n0.053435 0.053435 0.922259 O\n0.152746 0.152746 0.863739 O\n0.652513 0.652513 0.864003 O\n0.270370 0.736481 0.738908 O\n0.736481 0.270370 0.738908 O\n0.869716 0.336377 0.643178 O\n0.336377 0.869716 0.643178 O\n0.952400 0.952400 0.519862 O\n0.453319 0.453319 0.519304 O\n0.553284 0.553284 0.460050 O\n0.052879 0.052879 0.460253 O\n0.671959 0.133637 0.337745 O\n0.133637 0.671959 0.337745 O\n0.269949 0.736200 0.239153 O\n0.736200 0.269949 0.239153 O\n0.352541 0.352541 0.120970 O\n0.852940 0.852940 0.120279 O\n0.952951 0.952951 0.056732 O\n0.453162 0.453162 0.056799 O\n0.073489 0.531812 0.941348 O\n0.531812 0.073489 0.941348 O\n0.671901 0.133252 0.837879 O\n0.133252 0.671901 0.837879 O\n0.252495 0.252495 0.725428 O\n0.352527 0.352527 0.658204 O\n0.852239 0.852239 0.658377 O\n0.073082 0.531677 0.441538 O\n0.531677 0.073082 0.441538 O\n0.252452 0.252452 0.262918 O\n",
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{
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"id": "mp-699937",
"created_at": "2022-09-04T14:40:58.732312Z",
"structure_string": "K16 Mn16 Be24 F96\n1.0\n10.265938 0.000000 0.000000\n0.000000 10.234967 0.000000\n0.000000 0.017264 20.427818\nK Mn Be F\n16 16 24 96\ndirect\n0.563880 0.197978 0.969112 K\n0.302593 0.039515 0.656375 K\n0.785276 0.934954 0.851377 K\n0.935210 0.314758 0.716971 K\n0.285276 0.065046 0.148623 K\n0.699897 0.539830 0.099443 K\n0.687131 0.545327 0.603725 K\n0.063880 0.802022 0.030888 K\n0.553851 0.171405 0.476712 K\n0.435210 0.685242 0.283029 K\n0.927767 0.322544 0.220588 K\n0.427767 0.677456 0.779412 K\n0.199897 0.460170 0.900557 K\n0.053851 0.828595 0.523288 K\n0.802593 0.960485 0.343625 K\n0.187131 0.454673 0.396275 K\n0.156019 0.099506 0.333266 Mn\n0.848961 0.585990 0.923766 Mn\n0.083942 0.683932 0.700675 Mn\n0.425464 0.844817 0.950168 Mn\n0.896220 0.191656 0.540963 Mn\n0.575514 0.325468 0.788813 Mn\n0.633181 0.899886 0.168029 Mn\n0.583942 0.316068 0.299325 Mn\n0.925464 0.155183 0.049832 Mn\n0.348961 0.414010 0.076234 Mn\n0.338294 0.388576 0.584726 Mn\n0.656019 0.900494 0.666734 Mn\n0.838294 0.611424 0.415274 Mn\n0.396220 0.808344 0.459037 Mn\n0.075514 0.674532 0.211187 Mn\n0.133181 0.100114 0.831971 Mn\n0.247091 0.381039 0.739035 Be\n0.622681 0.215847 0.133397 Be\n0.455307 0.012423 0.805865 Be\n0.731909 0.869743 0.014717 Be\n0.955307 0.987577 0.194135 Be\n0.959062 0.992825 0.686433 Be\n0.862645 0.270120 0.888682 Be\n0.122092 0.785864 0.361494 Be\n0.034409 0.481998 0.065459 Be\n0.534409 0.518002 0.934541 Be\n0.622092 0.214136 0.638506 Be\n0.872589 0.289244 0.383033 Be\n0.541666 0.503564 0.447724 Be\n0.231909 0.130257 0.985283 Be\n0.041666 0.496436 0.552276 Be\n0.362645 0.729880 0.111318 Be\n0.763461 0.616307 0.757944 Be\n0.122681 0.784153 0.866603 Be\n0.728177 0.883148 0.509594 Be\n0.263461 0.383693 0.242056 Be\n0.228177 0.116852 0.490406 Be\n0.372589 0.710756 0.616967 Be\n0.747091 0.618961 0.260965 Be\n0.459062 0.007175 0.313567 Be\n0.305108 0.015864 0.794057 F\n0.181169 0.518697 0.747065 F\n0.501303 0.147990 0.831808 F\n0.675989 0.491589 0.960814 F\n0.723015 0.272488 0.589236 F\n0.591226 0.070649 0.617408 F\n0.560673 0.401543 0.392047 F\n0.687538 0.800054 0.078712 F\n0.933184 0.406189 0.889907 F\n0.581497 0.887599 0.488397 F\n0.800014 0.773068 0.965628 F\n0.897401 0.597037 0.722594 F\n0.462258 0.622468 0.421686 F\n0.119995 0.768223 0.791692 F\n0.495942 0.902347 0.854944 F\n0.619995 0.231777 0.208308 F\n0.673270 0.224106 0.710540 F\n0.285214 0.974182 0.494143 F\n0.432427 0.448840 0.980566 F\n0.805108 0.984136 0.205943 F\n0.513751 0.666813 0.930849 F\n0.785214 0.025818 0.505857 F\n0.495189 0.796848 0.626809 F\n0.317723 0.729050 0.546786 F\n0.495082 0.295039 0.633154 F\n0.113604 0.064898 0.020945 F\n0.893814 0.604944 0.245034 F\n0.393814 0.395056 0.754966 F\n0.072019 0.924880 0.883428 F\n0.091226 0.929351 0.382592 F\n0.678909 0.722346 0.722223 F\n0.681169 0.481303 0.252935 F\n0.687019 0.485081 0.748090 F\n0.510828 0.459424 0.865296 F\n0.060673 0.598457 0.607953 F\n0.826120 0.958602 0.720646 F\n0.724158 0.674236 0.331393 F\n0.520279 0.133137 0.343837 F\n0.177413 0.289942 0.790138 F\n0.763632 0.241444 0.106037 F\n0.187019 0.514919 0.251910 F\n0.272692 0.757112 0.670522 F\n0.010828 0.540576 0.134704 F\n0.279269 0.343655 0.168728 F\n0.326120 0.041398 0.279354 F\n0.250665 0.175536 0.420336 F\n0.933650 0.098158 0.632239 F\n0.178909 0.277654 0.277777 F\n0.311125 0.196506 0.541543 F\n0.056887 0.056166 0.735581 F\n0.962258 0.377532 0.578314 F\n0.397401 0.402963 0.277406 F\n0.001303 0.852010 0.168192 F\n0.177583 0.448350 0.526800 F\n0.339124 0.028176 0.966207 F\n0.779269 0.656345 0.831272 F\n0.034415 0.678911 0.901868 F\n0.750665 0.824464 0.579664 F\n0.223015 0.727512 0.410764 F\n0.020279 0.866863 0.656163 F\n0.938806 0.169598 0.845408 F\n0.613604 0.935102 0.979055 F\n0.811125 0.803494 0.458457 F\n0.932427 0.551160 0.019434 F\n0.839124 0.971824 0.033793 F\n0.013751 0.333187 0.069151 F\n0.175989 0.508411 0.039186 F\n0.226585 0.717111 0.143842 F\n0.019934 0.026622 0.260624 F\n0.263632 0.758556 0.893963 F\n0.995942 0.097653 0.145056 F\n0.677583 0.551650 0.473200 F\n0.433184 0.593811 0.110093 F\n0.995082 0.704961 0.366846 F\n0.995189 0.203152 0.373191 F\n0.534415 0.321089 0.098132 F\n0.224158 0.325764 0.668607 F\n0.556887 0.943834 0.264419 F\n0.572019 0.075120 0.116572 F\n0.841195 0.212020 0.958914 F\n0.438806 0.830402 0.154592 F\n0.519934 0.973378 0.739376 F\n0.726585 0.282889 0.856158 F\n0.772692 0.242888 0.329478 F\n0.470308 0.431367 0.505160 F\n0.173270 0.775894 0.289460 F\n0.677413 0.710058 0.209862 F\n0.909612 0.435463 0.370858 F\n0.300014 0.226932 0.034372 F\n0.970308 0.568633 0.494840 F\n0.081497 0.112401 0.511603 F\n0.187538 0.199946 0.921288 F\n0.433650 0.901842 0.367761 F\n0.409612 0.564537 0.629142 F\n0.341195 0.787980 0.041086 F\n0.817723 0.270950 0.453214 F\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Mn",
"Be",
"F"
],
"chemical_system": "Be-F-K-Mn",
"density": 2.7423573268605357,
"density_atomic": 0.070816836831246,
"volume": 2146.3822277491804,
"volume_molar": 8.503826250176278,
"formula_full": "K16 Mn16 Be24 F96",
"formula_reduced": "K2Mn2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -939.08087855,
"energy_per_atom": -6.178163674671052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.0408785500001,
"band_gap": 4.7164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0033448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.784000Z",
"spacegroup": 4
},
{
"id": "mp-850511",
"created_at": "2022-09-04T14:40:30.939555Z",
"structure_string": "Li16 Fe16 O32\n1.0\n5.257937 0.000000 0.000000\n0.000000 10.784181 0.000000\n0.000000 0.000000 13.486830\nLi Fe O\n16 16 32\ndirect\n0.203854 0.786518 0.306506 Li\n0.203854 0.713482 0.806506 Li\n0.315583 0.458695 0.439269 Li\n0.315583 0.041305 0.939269 Li\n0.184417 0.958695 0.439269 Li\n0.184417 0.541305 0.939269 Li\n0.296146 0.286518 0.306506 Li\n0.296146 0.213482 0.806506 Li\n0.703854 0.786518 0.193494 Li\n0.703854 0.713482 0.693494 Li\n0.815583 0.458695 0.060731 Li\n0.815583 0.041305 0.560731 Li\n0.684417 0.958695 0.060731 Li\n0.684417 0.541305 0.560731 Li\n0.796146 0.286518 0.193494 Li\n0.796146 0.213482 0.693494 Li\n0.197967 0.791145 0.061616 Fe\n0.197967 0.708855 0.561616 Fe\n0.159760 0.039200 0.184930 Fe\n0.159760 0.460800 0.684930 Fe\n0.340240 0.539200 0.184930 Fe\n0.340240 0.960800 0.684930 Fe\n0.302033 0.291145 0.061616 Fe\n0.302033 0.208855 0.561616 Fe\n0.697967 0.791145 0.438384 Fe\n0.697967 0.708855 0.938384 Fe\n0.659760 0.460800 0.815070 Fe\n0.659760 0.039200 0.315070 Fe\n0.840240 0.539200 0.315070 Fe\n0.840240 0.960800 0.815070 Fe\n0.802033 0.291145 0.438384 Fe\n0.802033 0.208855 0.938384 Fe\n0.165584 0.283503 0.445959 O\n0.165584 0.216497 0.945959 O\n0.180725 0.480572 0.302900 O\n0.180725 0.019428 0.802900 O\n0.199946 0.460658 0.070077 O\n0.199946 0.039342 0.570077 O\n0.329711 0.716309 0.179698 O\n0.329711 0.783691 0.679698 O\n0.170289 0.283691 0.679698 O\n0.170289 0.216309 0.179698 O\n0.300054 0.960658 0.070077 O\n0.300054 0.539342 0.570077 O\n0.319275 0.519428 0.802900 O\n0.319275 0.980572 0.302900 O\n0.334416 0.783503 0.445959 O\n0.334416 0.716497 0.945959 O\n0.665584 0.283503 0.054041 O\n0.665584 0.216497 0.554041 O\n0.680725 0.019428 0.697100 O\n0.680725 0.480572 0.197100 O\n0.699946 0.039342 0.929923 O\n0.699946 0.460658 0.429923 O\n0.829711 0.716309 0.320302 O\n0.829711 0.783691 0.820302 O\n0.670289 0.216309 0.320302 O\n0.670289 0.283691 0.820302 O\n0.800054 0.539342 0.929923 O\n0.800054 0.960658 0.429923 O\n0.819275 0.519428 0.697100 O\n0.819275 0.980572 0.197100 O\n0.834416 0.716497 0.554041 O\n0.834416 0.783503 0.054041 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.2930274304547438,
"density_atomic": 0.08368883922144804,
"volume": 764.7375754686997,
"volume_molar": 7.195870818646301,
"formula_full": "Li16 Fe16 O32",
"formula_reduced": "LiFeO2",
"formula_anonymous": "ABC2",
"energy": -443.73295055,
"energy_per_atom": -6.93332735234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.65295055,
"band_gap": 1.6485,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0030973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.926000Z",
"spacegroup": 61
}
]
}