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{
"id": "mp-1201707",
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"structure_string": "Fe12 P12 H48 C8 N8 O52 F8\n1.0\n10.459813 0.000000 0.000000\n0.000000 8.956022 0.000000\n0.000000 7.902702 17.210541\nFe P H C N O F\n12 12 48 8 8 52 8\ndirect\n0.684062 0.429043 0.800829 Fe\n0.815938 0.429043 0.300829 Fe\n0.315938 0.570957 0.199171 Fe\n0.184062 0.570957 0.699171 Fe\n0.846962 0.802254 0.768666 Fe\n0.653038 0.802254 0.268666 Fe\n0.153038 0.197746 0.231334 Fe\n0.346962 0.197746 0.731334 Fe\n0.652087 0.493083 0.596691 Fe\n0.847913 0.493083 0.096691 Fe\n0.347913 0.506917 0.403309 Fe\n0.152087 0.506917 0.903309 Fe\n0.658927 0.134590 0.742552 P\n0.841073 0.134590 0.242552 P\n0.341073 0.865410 0.257448 P\n0.158927 0.865410 0.757448 P\n0.881960 0.625129 0.660780 P\n0.618040 0.625129 0.160780 P\n0.118040 0.374871 0.339220 P\n0.381960 0.374871 0.839220 P\n0.867186 0.466456 0.930045 P\n0.632814 0.466456 0.430045 P\n0.132814 0.533544 0.069955 P\n0.367186 0.533544 0.569955 P\n0.564477 0.097256 0.048025 H\n0.935523 0.097256 0.548025 H\n0.435523 0.902744 0.951975 H\n0.064477 0.902744 0.451975 H\n0.611412 0.284482 0.986598 H\n0.888588 0.284482 0.486598 H\n0.388588 0.715518 0.013402 H\n0.111412 0.715518 0.513402 H\n0.680400 0.196535 0.073418 H\n0.819600 0.196535 0.573418 H\n0.319600 0.803465 0.926582 H\n0.180400 0.803465 0.426582 H\n0.378530 0.821064 0.676470 H\n0.121470 0.821064 0.176470 H\n0.621470 0.178936 0.323530 H\n0.878530 0.178936 0.823530 H\n0.517636 0.720578 0.695080 H\n0.982364 0.720578 0.195080 H\n0.482364 0.279422 0.304920 H\n0.017636 0.279422 0.804920 H\n0.496953 0.882668 0.717458 H\n0.003047 0.882668 0.217458 H\n0.503047 0.117332 0.282542 H\n0.996953 0.117332 0.782542 H\n0.465505 0.607023 0.919843 H\n0.034495 0.607023 0.419843 H\n0.534495 0.392977 0.080157 H\n0.965505 0.392977 0.580157 H\n0.521997 0.809783 0.861106 H\n0.978003 0.809783 0.361106 H\n0.478003 0.190217 0.138894 H\n0.021997 0.190217 0.638894 H\n0.590952 0.695768 0.955006 H\n0.909048 0.695768 0.455006 H\n0.409048 0.304232 0.044994 H\n0.090952 0.304232 0.544994 H\n0.469980 0.063012 0.578396 H\n0.030020 0.063012 0.078396 H\n0.530020 0.936988 0.421604 H\n0.969980 0.936988 0.921604 H\n0.626431 0.978635 0.606884 H\n0.873569 0.978635 0.106884 H\n0.373569 0.021365 0.393116 H\n0.126431 0.021365 0.893116 H\n0.521387 0.888870 0.560947 H\n0.978613 0.888870 0.060947 H\n0.478613 0.111130 0.439053 H\n0.021387 0.111130 0.939053 H\n0.503384 0.720138 0.920472 C\n0.996616 0.720138 0.420472 C\n0.496616 0.279862 0.079528 C\n0.003384 0.279862 0.579528 C\n0.526788 0.950252 0.600022 C\n0.973212 0.950252 0.100022 C\n0.473212 0.049748 0.399978 C\n0.026788 0.049748 0.899978 C\n0.594574 0.209735 0.044622 N\n0.905426 0.209735 0.544622 N\n0.405426 0.790265 0.955378 N\n0.094574 0.790265 0.455378 N\n0.476860 0.835726 0.677141 N\n0.023140 0.835726 0.177141 N\n0.523140 0.164274 0.322859 N\n0.976860 0.164274 0.822859 N\n0.688371 0.200543 0.804819 O\n0.811629 0.200543 0.304819 O\n0.311629 0.799457 0.195181 O\n0.188371 0.799457 0.695181 O\n0.864741 0.789230 0.669868 O\n0.635259 0.789230 0.169868 O\n0.135259 0.210770 0.330132 O\n0.364741 0.210770 0.830132 O\n0.844098 0.478313 0.736832 O\n0.655902 0.478313 0.236832 O\n0.155902 0.521687 0.263168 O\n0.344098 0.521687 0.763168 O\n0.800314 0.462913 0.003407 O\n0.699686 0.462913 0.503407 O\n0.199686 0.537087 0.996593 O\n0.300314 0.537087 0.496593 O\n0.000423 0.382186 0.950639 O\n0.499577 0.382186 0.450639 O\n0.999577 0.617814 0.049361 O\n0.500423 0.617814 0.549361 O\n0.796860 0.631684 0.591928 O\n0.703140 0.631684 0.091928 O\n0.203140 0.368316 0.408072 O\n0.296860 0.368316 0.908072 O\n0.693481 0.263493 0.659591 O\n0.806519 0.263493 0.159591 O\n0.306519 0.736507 0.340409 O\n0.193481 0.736507 0.840409 O\n0.781243 0.369707 0.897410 O\n0.718757 0.369707 0.397410 O\n0.218757 0.630293 0.102590 O\n0.281243 0.630293 0.602590 O\n0.891748 0.646974 0.871048 O\n0.608252 0.646974 0.371048 O\n0.108252 0.353026 0.128952 O\n0.391748 0.353026 0.628952 O\n0.517419 0.080026 0.745364 O\n0.982581 0.080026 0.245364 O\n0.482581 0.919974 0.254636 O\n0.017419 0.919974 0.754636 O\n0.021947 0.607288 0.639660 O\n0.478053 0.607288 0.139660 O\n0.978053 0.392712 0.360340 O\n0.521947 0.392712 0.860340 O\n0.746791 0.985165 0.760067 O\n0.753209 0.985165 0.260067 O\n0.253209 0.014835 0.239933 O\n0.246791 0.014835 0.739933 O\n0.643472 0.981834 0.973439 O\n0.856528 0.981834 0.473439 O\n0.356528 0.018166 0.026561 O\n0.143472 0.018166 0.526561 O\n0.682320 0.667954 0.783640 F\n0.817680 0.667954 0.283640 F\n0.317680 0.332046 0.216360 F\n0.182320 0.332046 0.716360 F\n0.591503 0.509756 0.697173 F\n0.908497 0.509756 0.197173 F\n0.408497 0.490244 0.302827 F\n0.091503 0.490244 0.802827 F\n",
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"elements": [
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],
"chemical_system": "C-F-Fe-H-N-O-P",
"density": 2.3506529618692156,
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"formula_full": "Fe12 P12 H48 C8 N8 O52 F8",
"formula_reduced": "Fe3P3H12C2N2O13F2",
"formula_anonymous": "A2B2C2D3E3F12G13",
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"updated_at": "2021-11-28T01:38:12.223000Z",
"spacegroup": 14
},
{
"id": "mp-706411",
"created_at": "2022-09-04T14:47:34.473980Z",
"structure_string": "Fe16 Sn4 C64 O64\n1.0\n19.343706 0.000000 0.000000\n0.000000 10.992767 0.000000\n0.000000 10.771213 11.936133\nFe Sn C O\n16 4 64 64\ndirect\n0.846883 0.910813 0.638320 Fe\n0.602762 0.232508 0.232591 Fe\n0.346883 0.089187 0.861680 Fe\n0.153117 0.089187 0.361680 Fe\n0.022418 0.055357 0.770230 Fe\n0.977582 0.944643 0.229770 Fe\n0.163147 0.304965 0.117116 Fe\n0.836853 0.695035 0.882884 Fe\n0.897238 0.232508 0.732591 Fe\n0.397238 0.767492 0.767409 Fe\n0.336853 0.304965 0.617116 Fe\n0.522418 0.944643 0.729770 Fe\n0.653117 0.910813 0.138320 Fe\n0.477582 0.055357 0.270230 Fe\n0.102762 0.767492 0.267409 Fe\n0.663147 0.695035 0.382884 Fe\n0.100584 0.021076 0.248702 Sn\n0.899416 0.978924 0.751298 Sn\n0.399416 0.021076 0.748702 Sn\n0.600584 0.978924 0.251298 Sn\n0.032640 0.162544 0.623628 C\n0.936586 0.861624 0.640058 C\n0.235293 0.190701 0.128047 C\n0.940148 0.375294 0.735774 C\n0.764707 0.809299 0.871953 C\n0.309533 0.708054 0.799774 C\n0.140859 0.372983 0.983811 C\n0.419294 0.188886 0.265427 C\n0.083948 0.392296 0.117372 C\n0.125184 0.913214 0.120246 C\n0.497676 0.929534 0.416890 C\n0.428751 0.890396 0.304521 C\n0.352041 0.915345 0.007494 C\n0.997676 0.070466 0.083110 C\n0.374816 0.913214 0.620246 C\n0.190467 0.708054 0.299774 C\n0.563414 0.861624 0.140058 C\n0.731859 0.999033 0.137974 C\n0.584565 0.354432 0.085319 C\n0.467360 0.162544 0.123628 C\n0.071249 0.890396 0.804521 C\n0.809154 0.753325 0.646201 C\n0.647959 0.084655 0.992506 C\n0.080706 0.188886 0.765427 C\n0.690846 0.753325 0.146201 C\n0.690467 0.291946 0.200226 C\n0.532640 0.837456 0.876372 C\n0.625184 0.086786 0.379754 C\n0.283203 0.458958 0.594202 C\n0.919294 0.811114 0.234573 C\n0.002324 0.929534 0.916890 C\n0.768141 0.999033 0.637974 C\n0.309154 0.246675 0.853799 C\n0.916052 0.607704 0.882628 C\n0.084565 0.645568 0.414681 C\n0.231859 0.000967 0.362026 C\n0.436586 0.138376 0.859942 C\n0.147959 0.915345 0.507494 C\n0.783203 0.541042 0.905798 C\n0.190846 0.246675 0.353799 C\n0.967360 0.837456 0.376372 C\n0.440148 0.624706 0.764226 C\n0.059852 0.624706 0.264226 C\n0.502324 0.070466 0.583110 C\n0.359141 0.372983 0.483811 C\n0.559852 0.375294 0.235774 C\n0.415435 0.645568 0.914681 C\n0.264707 0.190701 0.628047 C\n0.216797 0.458958 0.094202 C\n0.874816 0.086786 0.879754 C\n0.416052 0.392296 0.617372 C\n0.859141 0.627017 0.016189 C\n0.063414 0.138376 0.359942 C\n0.583948 0.607704 0.382628 C\n0.915435 0.354432 0.585319 C\n0.268141 0.000967 0.862026 C\n0.809533 0.291946 0.700226 C\n0.640859 0.627017 0.516189 C\n0.580706 0.811114 0.734573 C\n0.716797 0.541042 0.405798 C\n0.735293 0.809299 0.371953 C\n0.852041 0.084655 0.492506 C\n0.571249 0.109604 0.695479 C\n0.928751 0.109604 0.195479 C\n0.423513 0.558391 0.010838 O\n0.576487 0.441609 0.989162 O\n0.872699 0.579911 0.103847 O\n0.120366 0.270365 0.762726 O\n0.252610 0.664548 0.823421 O\n0.286233 0.346949 0.850919 O\n0.454329 0.222427 0.032609 O\n0.535244 0.471227 0.235733 O\n0.954329 0.777573 0.467391 O\n0.964756 0.471227 0.735733 O\n0.247390 0.664548 0.323421 O\n0.248813 0.558578 0.579462 O\n0.035244 0.528773 0.264267 O\n0.251187 0.558578 0.079462 O\n0.217127 0.125959 0.628029 O\n0.464756 0.528773 0.764267 O\n0.646840 0.198553 0.897527 O\n0.506243 0.835852 0.134263 O\n0.533093 0.543810 0.391458 O\n0.751187 0.441422 0.420538 O\n0.353160 0.801447 0.102473 O\n0.006243 0.164148 0.365737 O\n0.282873 0.125959 0.128029 O\n0.966907 0.543810 0.891458 O\n0.146840 0.801447 0.602473 O\n0.645396 0.002848 0.471195 O\n0.045671 0.222427 0.532609 O\n0.127301 0.420089 0.896153 O\n0.217096 0.935322 0.873829 O\n0.896876 0.219310 0.170313 O\n0.505846 0.842084 0.513046 O\n0.005846 0.157916 0.986954 O\n0.379634 0.270365 0.262726 O\n0.717096 0.064678 0.626171 O\n0.354604 0.997152 0.528805 O\n0.786233 0.653051 0.649081 O\n0.879634 0.729635 0.237274 O\n0.213767 0.346949 0.350919 O\n0.033093 0.456190 0.108542 O\n0.545671 0.777573 0.967391 O\n0.603124 0.219310 0.670313 O\n0.994154 0.842084 0.013046 O\n0.627301 0.579911 0.603847 O\n0.853160 0.198553 0.397527 O\n0.466907 0.456190 0.608542 O\n0.282904 0.935322 0.373829 O\n0.747390 0.335452 0.176579 O\n0.494154 0.157916 0.486954 O\n0.782904 0.064678 0.126171 O\n0.103124 0.780690 0.829687 O\n0.493757 0.164148 0.865737 O\n0.782873 0.874041 0.371971 O\n0.854604 0.002848 0.971195 O\n0.620366 0.729635 0.737274 O\n0.752610 0.335452 0.676579 O\n0.923513 0.441609 0.489162 O\n0.396876 0.780690 0.329687 O\n0.076487 0.558391 0.510838 O\n0.748813 0.441422 0.920538 O\n0.993757 0.835852 0.634263 O\n0.713767 0.653051 0.149081 O\n0.145396 0.997152 0.028805 O\n0.372699 0.420089 0.396153 O\n0.717127 0.874041 0.871971 O\n",
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],
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"density": 2.0680646804794462,
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"formula_full": "Fe16 Sn4 C64 O64",
"formula_reduced": "Fe4Sn(CO)16",
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"energy": -1148.07355999,
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{
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{
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"created_at": "2022-09-04T14:48:06.460574Z",
"structure_string": "Ca32 Ti8 Mn24 O84\n1.0\n11.030245 -0.064681 -0.161607\n-0.088423 15.548484 -0.014488\n-0.157550 -0.009290 11.037355\nCa Ti Mn O\n32 8 24 84\ndirect\n0.976123 0.118487 0.529803 Ca\n0.979483 0.117272 0.018815 Ca\n0.995756 0.623474 0.514756 Ca\n0.016819 0.620276 0.997967 Ca\n0.538998 0.120433 0.480050 Ca\n0.544414 0.124197 0.983901 Ca\n0.534430 0.628152 0.512481 Ca\n0.532592 0.621897 0.973923 Ca\n0.511155 0.383542 0.987268 Ca\n0.492690 0.377441 0.522448 Ca\n0.519540 0.857138 0.973292 Ca\n0.499400 0.860782 0.498819 Ca\n0.965376 0.392431 0.007812 Ca\n0.961501 0.389560 0.501295 Ca\n0.954941 0.872743 0.998756 Ca\n0.967345 0.866870 0.513927 Ca\n0.244466 0.393393 0.226063 Ca\n0.239102 0.406370 0.770092 Ca\n0.237500 0.882975 0.280227 Ca\n0.232918 0.855915 0.737154 Ca\n0.757131 0.382369 0.250146 Ca\n0.732308 0.388053 0.757395 Ca\n0.741135 0.859215 0.249799 Ca\n0.724898 0.864110 0.740379 Ca\n0.225303 0.121369 0.223783 Ca\n0.223331 0.121322 0.728778 Ca\n0.235565 0.620567 0.269911 Ca\n0.265074 0.626363 0.736882 Ca\n0.768037 0.120741 0.249634 Ca\n0.771054 0.123871 0.751537 Ca\n0.782846 0.621822 0.260908 Ca\n0.772672 0.624119 0.757247 Ca\n0.987744 0.993295 0.262338 Ti\n0.992898 0.991805 0.762250 Ti\n0.237618 0.983804 0.010741 Ti\n0.237736 0.001548 0.511503 Ti\n0.264735 0.237947 0.942468 Ti\n0.255304 0.242654 0.438055 Ti\n0.986959 0.253169 0.271505 Ti\n0.991001 0.259410 0.778106 Ti\n0.006585 0.501266 0.251536 Mn\n0.997157 0.500493 0.757106 Mn\n0.500829 0.989163 0.217796 Mn\n0.500437 0.998167 0.720258 Mn\n0.508447 0.488673 0.246966 Mn\n0.497687 0.500578 0.751144 Mn\n0.258134 0.520920 0.010377 Mn\n0.234319 0.491147 0.512263 Mn\n0.742064 0.997349 0.989320 Mn\n0.743858 0.995915 0.489196 Mn\n0.750322 0.503355 0.004641 Mn\n0.743864 0.499696 0.503897 Mn\n0.263581 0.749512 0.984133 Mn\n0.250279 0.741703 0.495732 Mn\n0.748506 0.250070 0.007361 Mn\n0.745125 0.249656 0.504553 Mn\n0.753647 0.745287 0.001294 Mn\n0.753259 0.745682 0.503113 Mn\n0.001794 0.751623 0.264192 Mn\n0.001770 0.747502 0.752329 Mn\n0.508070 0.257844 0.258578 Mn\n0.510011 0.246855 0.754469 Mn\n0.502153 0.751279 0.262404 Mn\n0.500177 0.744149 0.745147 Mn\n0.108347 0.771057 0.598265 O\n0.569410 0.254954 0.093608 O\n0.565973 0.247421 0.588716 O\n0.590329 0.761446 0.115266 O\n0.608289 0.761308 0.602096 O\n0.383876 0.187602 0.363063 O\n0.389429 0.181940 0.863800 O\n0.395759 0.706024 0.384289 O\n0.407118 0.728536 0.893835 O\n0.926766 0.239215 0.418457 O\n0.927162 0.242487 0.923503 O\n0.894096 0.731257 0.406333 O\n0.904406 0.733320 0.899425 O\n0.167911 0.255780 0.292319 O\n0.175093 0.258489 0.799745 O\n0.164889 0.750313 0.335984 O\n0.150226 0.735825 0.846211 O\n0.657357 0.224088 0.352377 O\n0.662180 0.229546 0.854843 O\n0.652427 0.726127 0.356081 O\n0.646846 0.730562 0.854314 O\n0.352450 0.754942 0.639532 O\n0.851972 0.260819 0.161046 O\n0.864655 0.269114 0.660465 O\n0.870307 0.773596 0.143272 O\n0.856463 0.773301 0.648318 O\n0.362683 0.516679 0.163852 O\n0.356549 0.487118 0.640684 O\n0.355952 0.033111 0.118160 O\n0.365867 0.049960 0.608314 O\n0.859493 0.486892 0.142889 O\n0.853668 0.477999 0.641332 O\n0.859416 0.977207 0.157623 O\n0.864969 0.980984 0.656207 O\n0.175498 0.015975 0.354199 O\n0.183904 0.008718 0.856003 O\n0.163734 0.493190 0.353761 O\n0.154566 0.526688 0.867185 O\n0.629387 0.023651 0.330965 O\n0.629872 0.035453 0.835090 O\n0.625779 0.526571 0.364047 O\n0.642915 0.517333 0.858191 O\n0.396042 0.511060 0.903552 O\n0.899216 0.014219 0.400211 O\n0.900966 0.008088 0.902470 O\n0.898769 0.515714 0.388342 O\n0.891492 0.518311 0.898794 O\n0.112311 0.480063 0.107533 O\n0.099127 0.470133 0.623725 O\n0.107089 0.971939 0.107160 O\n0.111092 0.989159 0.612967 O\n0.612549 0.482542 0.111134 O\n0.603671 0.483533 0.615376 O\n0.592233 0.985816 0.070836 O\n0.598114 0.983530 0.573440 O\n0.994579 0.372137 0.276282 O\n0.012108 0.377785 0.804167 O\n0.015975 0.876982 0.299278 O\n0.020690 0.875877 0.791845 O\n0.454307 0.379882 0.307506 O\n0.492241 0.374634 0.775613 O\n0.452615 0.873498 0.281083 O\n0.496220 0.871147 0.763665 O\n0.488688 0.622590 0.717906 O\n0.003516 0.124070 0.228527 O\n0.004578 0.127690 0.742640 O\n0.010097 0.631115 0.221704 O\n0.988650 0.625775 0.719611 O\n0.183587 0.159318 0.029108 O\n0.180299 0.163636 0.529925 O\n0.224399 0.649247 0.066263 O\n0.217399 0.613022 0.519331 O\n0.757231 0.122352 0.036405 O\n0.755217 0.123259 0.537688 O\n0.740781 0.625042 0.044858 O\n0.751745 0.623866 0.543660 O\n0.273742 0.350023 0.502814 O\n0.299473 0.339309 0.016764 O\n0.289114 0.892708 0.490536 O\n0.296388 0.875022 0.994298 O\n0.745298 0.374937 0.462842 O\n0.749648 0.377115 0.973313 O\n0.752003 0.871130 0.459696 O\n0.744482 0.871930 0.959065 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.7974606908467274,
"density_atomic": 0.07820404578733475,
"volume": 1892.4852098121091,
"volume_molar": 7.700548864666659,
"formula_full": "Ca32 Ti8 Mn24 O84",
"formula_reduced": "Ca8Ti2Mn6O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1176.98511338,
"energy_per_atom": -7.952602117432432,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1079.24511338,
"band_gap": 0.0409000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9991634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.427000Z",
"spacegroup": 1
},
{
"id": "mp-1247702",
"created_at": "2022-09-04T14:42:24.670405Z",
"structure_string": "Ca32 Ti4 Mn28 O84\n1.0\n11.017753 -0.046146 -0.137966\n-0.062255 15.422239 -0.001338\n-0.134624 0.001084 10.994601\nCa Ti Mn O\n32 4 28 84\ndirect\n0.991130 0.109442 0.518178 Ca\n0.987970 0.116832 0.011895 Ca\n0.006111 0.623851 0.513745 Ca\n0.018282 0.622193 0.991996 Ca\n0.543681 0.125543 0.474981 Ca\n0.549975 0.126679 0.986542 Ca\n0.529906 0.630361 0.512462 Ca\n0.533757 0.621343 0.974009 Ca\n0.510356 0.386351 0.985988 Ca\n0.496280 0.380123 0.510984 Ca\n0.519559 0.860111 0.980913 Ca\n0.489673 0.865107 0.506321 Ca\n0.964972 0.387586 0.005399 Ca\n0.959274 0.388908 0.504216 Ca\n0.955141 0.876207 0.996470 Ca\n0.966017 0.870109 0.514873 Ca\n0.238880 0.392164 0.246720 Ca\n0.237488 0.404908 0.773355 Ca\n0.236543 0.882850 0.276410 Ca\n0.223478 0.873257 0.729377 Ca\n0.748637 0.379251 0.246670 Ca\n0.733896 0.384607 0.754594 Ca\n0.746638 0.864493 0.249476 Ca\n0.732341 0.866348 0.745588 Ca\n0.228157 0.121534 0.242744 Ca\n0.221019 0.113673 0.729662 Ca\n0.238527 0.624676 0.265518 Ca\n0.264844 0.630145 0.738984 Ca\n0.776456 0.118093 0.252021 Ca\n0.780592 0.124049 0.751417 Ca\n0.779814 0.622294 0.258054 Ca\n0.773931 0.623776 0.756327 Ca\n0.989947 0.992524 0.260961 Ti\n0.235013 0.989020 0.018795 Ti\n0.269311 0.231745 0.945916 Ti\n0.992595 0.254351 0.271550 Ti\n0.991705 0.994579 0.754634 Mn\n0.002081 0.501546 0.252829 Mn\n0.997474 0.499879 0.755970 Mn\n0.504277 0.990184 0.228801 Mn\n0.505379 0.995375 0.732676 Mn\n0.507322 0.490341 0.243625 Mn\n0.496247 0.500536 0.749424 Mn\n0.237818 0.004147 0.508503 Mn\n0.253961 0.516068 0.013067 Mn\n0.237105 0.494556 0.510244 Mn\n0.744569 0.999662 0.993121 Mn\n0.741595 0.996781 0.496671 Mn\n0.752129 0.503500 0.002453 Mn\n0.743997 0.502606 0.502267 Mn\n0.266469 0.245767 0.449214 Mn\n0.263550 0.753541 0.980353 Mn\n0.248195 0.749763 0.499015 Mn\n0.757709 0.250222 0.004041 Mn\n0.749785 0.250748 0.504178 Mn\n0.754044 0.745168 0.000570 Mn\n0.752377 0.746235 0.503877 Mn\n0.993173 0.258484 0.762839 Mn\n0.997496 0.749007 0.263357 Mn\n0.999033 0.750713 0.751713 Mn\n0.516839 0.252684 0.250211 Mn\n0.511662 0.247475 0.752554 Mn\n0.510918 0.751799 0.260831 Mn\n0.502843 0.746671 0.748348 Mn\n0.100477 0.770468 0.608630 O\n0.590248 0.260786 0.094454 O\n0.569917 0.250640 0.586224 O\n0.598305 0.758620 0.111412 O\n0.605459 0.762798 0.600285 O\n0.400936 0.187870 0.344024 O\n0.394316 0.179366 0.861796 O\n0.400199 0.703647 0.370603 O\n0.409769 0.730612 0.899642 O\n0.928103 0.236352 0.418802 O\n0.909659 0.239212 0.922374 O\n0.894241 0.729671 0.407902 O\n0.899825 0.733036 0.902615 O\n0.162402 0.255243 0.285407 O\n0.171783 0.252586 0.810404 O\n0.157836 0.748416 0.337918 O\n0.145348 0.737502 0.851688 O\n0.658717 0.223422 0.344180 O\n0.660551 0.227190 0.857108 O\n0.656526 0.725670 0.354031 O\n0.650418 0.727739 0.856252 O\n0.353245 0.763248 0.641484 O\n0.859732 0.268892 0.155522 O\n0.854137 0.277059 0.655848 O\n0.867273 0.771170 0.142694 O\n0.852928 0.771288 0.648594 O\n0.356218 0.512778 0.166980 O\n0.352854 0.487977 0.644049 O\n0.352195 0.022817 0.143448 O\n0.345434 0.006277 0.653032 O\n0.858288 0.483583 0.146464 O\n0.856030 0.479915 0.646917 O\n0.854815 0.979662 0.146007 O\n0.842654 0.979584 0.642207 O\n0.150929 0.008975 0.353053 O\n0.171111 0.011604 0.866911 O\n0.150103 0.507517 0.355398 O\n0.150569 0.525544 0.864495 O\n0.636566 0.022053 0.341600 O\n0.636434 0.030421 0.846755 O\n0.621344 0.528015 0.362907 O\n0.643290 0.516736 0.857420 O\n0.392771 0.510597 0.905457 O\n0.891013 0.012652 0.391900 O\n0.892654 0.013060 0.896655 O\n0.893726 0.519915 0.390373 O\n0.893539 0.517424 0.899325 O\n0.112124 0.476363 0.107672 O\n0.099158 0.473301 0.619803 O\n0.102368 0.969741 0.108386 O\n0.093061 0.982494 0.616789 O\n0.610976 0.488176 0.106445 O\n0.601846 0.484965 0.613375 O\n0.595353 0.989680 0.080065 O\n0.590039 0.991578 0.577419 O\n0.995743 0.378781 0.287072 O\n0.015471 0.379548 0.801442 O\n0.003278 0.872760 0.290610 O\n0.009700 0.873140 0.794135 O\n0.475182 0.374540 0.291932 O\n0.490374 0.374603 0.775603 O\n0.460532 0.871923 0.282479 O\n0.511511 0.870845 0.772601 O\n0.485507 0.623493 0.719750 O\n0.998557 0.124909 0.225022 O\n0.998645 0.131459 0.726844 O\n0.006508 0.626910 0.214290 O\n0.989458 0.624603 0.719993 O\n0.201912 0.146714 0.037556 O\n0.212298 0.132904 0.523043 O\n0.228028 0.650896 0.060489 O\n0.227112 0.621306 0.525104 O\n0.756335 0.125452 0.040551 O\n0.754677 0.123552 0.534063 O\n0.745251 0.624432 0.042091 O\n0.745559 0.624780 0.544184 O\n0.281104 0.373180 0.470484 O\n0.305337 0.334718 0.016492 O\n0.278460 0.883657 0.478366 O\n0.295702 0.878217 0.995684 O\n0.743702 0.377123 0.461686 O\n0.749033 0.376344 0.970898 O\n0.747927 0.872753 0.459511 O\n0.743048 0.872605 0.963951 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8726549264837264,
"density_atomic": 0.07923475431762426,
"volume": 1867.867216533796,
"volume_molar": 7.600377904699944,
"formula_full": "Ca32 Ti4 Mn28 O84",
"formula_reduced": "Ca8TiMn7O21",
"formula_anonymous": "AB7C8D21",
"energy": -1161.82834999,
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"energy_uncorrected": -1057.41634999,
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"updated_at": "2021-11-28T01:35:44.867000Z",
"spacegroup": 1
},
{
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