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{
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"structure_string": "Sr24 Ca8 Fe12 Co20 O80\n1.0\n0.028445 -0.004308 10.840277\n11.260404 0.006509 0.029526\n-5.635942 15.934765 -5.440070\nSr Ca Fe Co O\n24 8 12 20 80\ndirect\n0.308963 0.063110 0.610165 Sr\n0.309090 0.563996 0.610392 Sr\n0.810500 0.067482 0.610953 Sr\n0.804496 0.562073 0.611533 Sr\n0.190997 0.436962 0.385361 Sr\n0.201453 0.439576 0.893798 Sr\n0.196112 0.933611 0.385217 Sr\n0.696023 0.436423 0.384730 Sr\n0.697558 0.437518 0.894204 Sr\n0.697456 0.933969 0.387178 Sr\n0.700540 0.936609 0.893861 Sr\n0.057049 0.298278 0.111685 Sr\n0.056289 0.293220 0.610878 Sr\n0.058181 0.799556 0.611982 Sr\n0.558619 0.298679 0.609832 Sr\n0.556786 0.791551 0.110180 Sr\n0.556981 0.797962 0.609767 Sr\n0.446161 0.202060 0.385012 Sr\n0.451560 0.207874 0.894591 Sr\n0.442835 0.702109 0.384202 Sr\n0.447313 0.704001 0.894179 Sr\n0.944311 0.201383 0.384757 Sr\n0.950567 0.205805 0.894283 Sr\n0.946587 0.693714 0.382917 Sr\n0.301941 0.068629 0.105303 Ca\n0.307307 0.564613 0.107057 Ca\n0.801552 0.066318 0.106427 Ca\n0.801615 0.562589 0.107521 Ca\n0.194530 0.933941 0.896216 Ca\n0.049812 0.789637 0.107106 Ca\n0.557459 0.291521 0.108137 Ca\n0.946726 0.715245 0.896012 Ca\n0.110543 0.090497 0.754756 Fe\n0.105678 0.598092 0.753851 Fe\n0.603730 0.090254 0.244067 Fe\n0.609132 0.091278 0.752307 Fe\n0.611337 0.593347 0.752407 Fe\n0.359361 0.409771 0.245522 Fe\n0.357908 0.410668 0.750864 Fe\n0.348687 0.907036 0.243018 Fe\n0.358034 0.909928 0.755868 Fe\n0.861384 0.415469 0.756308 Fe\n0.859964 0.907757 0.245817 Fe\n0.861182 0.906766 0.752122 Fe\n0.008686 0.002321 0.005982 Co\n0.002177 0.996779 0.494853 Co\n0.005832 0.501717 0.002118 Co\n0.007929 0.505266 0.506895 Co\n0.507254 0.002790 0.003258 Co\n0.503080 0.998487 0.497925 Co\n0.509435 0.500928 0.007301 Co\n0.502632 0.496742 0.494114 Co\n0.260682 0.252663 0.005786 Co\n0.253850 0.249803 0.499750 Co\n0.257718 0.753362 0.007745 Co\n0.254694 0.750730 0.502784 Co\n0.757304 0.253527 0.005850 Co\n0.751822 0.248695 0.494558 Co\n0.759390 0.751448 0.006518 Co\n0.754972 0.749383 0.500173 Co\n0.105929 0.090341 0.244729 Co\n0.104469 0.593550 0.242189 Co\n0.609143 0.588567 0.245661 Co\n0.853080 0.402098 0.242541 Co\n0.121463 0.113231 0.492276 O\n0.128789 0.118257 0.990166 O\n0.124073 0.622639 0.490271 O\n0.125257 0.635451 0.992380 O\n0.632296 0.131326 0.491664 O\n0.631587 0.126331 0.996824 O\n0.616570 0.617894 0.492115 O\n0.627377 0.620541 0.994549 O\n0.145753 0.375024 0.012848 O\n0.122065 0.381230 0.504053 O\n0.129291 0.888261 0.012950 O\n0.138485 0.867362 0.505104 O\n0.636618 0.383781 0.017869 O\n0.633645 0.376498 0.508134 O\n0.643243 0.872365 0.012912 O\n0.627699 0.884577 0.503819 O\n0.382504 0.115316 0.491668 O\n0.370290 0.125987 0.994605 O\n0.365673 0.629285 0.490918 O\n0.377023 0.615783 0.995376 O\n0.871967 0.120560 0.488713 O\n0.883712 0.113622 0.997412 O\n0.878368 0.611752 0.493215 O\n0.874334 0.631658 0.994188 O\n0.391881 0.385350 0.020542 O\n0.382560 0.386206 0.502364 O\n0.375688 0.881303 0.012544 O\n0.380119 0.876618 0.505988 O\n0.882096 0.382400 0.013021 O\n0.873610 0.369023 0.504499 O\n0.889230 0.883436 0.018733 O\n0.888604 0.882243 0.503536 O\n0.096315 0.099698 0.143206 O\n0.085815 0.089828 0.644267 O\n0.088879 0.597815 0.137684 O\n0.077702 0.593097 0.640901 O\n0.590274 0.100581 0.138508 O\n0.584410 0.095183 0.642827 O\n0.594449 0.597049 0.143581 O\n0.581398 0.595280 0.642334 O\n0.441760 0.408498 0.357056 O\n0.441891 0.402977 0.858187 O\n0.436670 0.907896 0.353863 O\n0.447709 0.908104 0.864874 O\n0.933056 0.406553 0.350018 O\n0.945085 0.407602 0.864559 O\n0.942395 0.905398 0.356656 O\n0.947490 0.897286 0.859828 O\n0.339119 0.284504 0.141274 O\n0.331025 0.299334 0.640554 O\n0.332858 0.782834 0.139017 O\n0.331109 0.798323 0.645088 O\n0.833544 0.285743 0.139986 O\n0.841044 0.302644 0.648205 O\n0.840639 0.782127 0.142335 O\n0.833674 0.797593 0.641192 O\n0.183861 0.193521 0.352675 O\n0.195382 0.209448 0.860217 O\n0.180634 0.698676 0.349108 O\n0.194436 0.715141 0.859739 O\n0.684074 0.202556 0.354339 O\n0.692596 0.202960 0.861534 O\n0.686631 0.692054 0.354013 O\n0.702488 0.705827 0.859735 O\n0.422268 0.059670 0.237767 O\n0.431252 0.063906 0.752630 O\n0.425712 0.563691 0.239756 O\n0.433375 0.567500 0.752677 O\n0.923115 0.062531 0.239065 O\n0.931509 0.064855 0.753019 O\n0.924488 0.556812 0.237431 O\n0.930828 0.577068 0.760384 O\n0.184148 0.439134 0.247243 O\n0.180524 0.441552 0.752161 O\n0.168942 0.925737 0.239627 O\n0.181485 0.933626 0.760628 O\n0.672585 0.425808 0.240188 O\n0.681214 0.434859 0.752235 O\n0.682465 0.936920 0.247247 O\n0.683425 0.934814 0.752251 O\n",
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:49.554000Z",
"spacegroup": 19
},
{
"id": "mp-1076879",
"created_at": "2022-09-04T14:48:06.722250Z",
"structure_string": "La20 Sm12 V8 Cr24 O80\n1.0\n0.003303 -0.103045 11.125574\n11.305432 0.002916 0.003042\n-5.651373 16.010299 -5.715066\nLa Sm V Cr O\n20 12 8 24 80\ndirect\n0.314133 0.056863 0.625190 La\n0.299684 0.560384 0.618821 La\n0.815703 0.060373 0.621107 La\n0.812358 0.561245 0.619188 La\n0.187576 0.436902 0.378885 La\n0.199355 0.437191 0.879159 La\n0.189708 0.940124 0.380703 La\n0.688303 0.434710 0.380786 La\n0.687129 0.941153 0.381165 La\n0.051412 0.311449 0.121429 La\n0.068821 0.305479 0.621461 La\n0.062178 0.818907 0.623470 La\n0.547017 0.311431 0.625045 La\n0.442885 0.188755 0.379284 La\n0.449267 0.182191 0.873770 La\n0.443035 0.692447 0.381126 La\n0.431738 0.674441 0.874795 La\n0.927301 0.192469 0.378410 La\n0.956397 0.186906 0.878085 La\n0.942997 0.689431 0.380197 La\n0.296031 0.060797 0.112061 Sm\n0.291675 0.562580 0.114988 Sm\n0.790778 0.058424 0.116803 Sm\n0.801054 0.563080 0.119427 Sm\n0.196647 0.943329 0.880974 Sm\n0.713173 0.436688 0.885647 Sm\n0.700940 0.940374 0.876855 Sm\n0.044816 0.807633 0.117840 Sm\n0.548358 0.305924 0.115430 Sm\n0.540043 0.811101 0.121519 Sm\n0.557866 0.819141 0.624789 Sm\n0.951840 0.698826 0.885555 Sm\n0.114338 0.635311 0.750854 V\n0.625518 0.126753 0.751694 V\n0.610262 0.622288 0.752130 V\n0.372026 0.390214 0.245639 V\n0.365409 0.363311 0.751668 V\n0.375546 0.856947 0.752440 V\n0.860843 0.380888 0.751649 V\n0.854212 0.884121 0.248071 V\n0.002473 0.000916 0.000751 Cr\n0.001370 0.997658 0.497788 Cr\n0.000508 0.503381 0.001129 Cr\n0.999450 0.501810 0.499230 Cr\n0.506256 0.990338 0.997197 Cr\n0.500937 -0.000400 0.501489 Cr\n0.504631 0.500709 0.001417 Cr\n0.502588 0.501277 0.504165 Cr\n0.258055 0.250665 0.000992 Cr\n0.248738 0.248023 0.498446 Cr\n0.250180 0.751595 0.000893 Cr\n0.253053 0.748096 0.499023 Cr\n0.752627 0.248289 0.000524 Cr\n0.752871 0.251068 0.506259 Cr\n0.747154 0.750037 0.998669 Cr\n0.750427 0.750035 0.500215 Cr\n0.120167 0.125943 0.247875 Cr\n0.135848 0.137032 0.750717 Cr\n0.119785 0.631247 0.249220 Cr\n0.609956 0.129067 0.242577 Cr\n0.621647 0.630374 0.247241 Cr\n0.362985 0.876421 0.248613 Cr\n0.860405 0.372332 0.246487 Cr\n0.880977 0.868848 0.750125 Cr\n0.108066 0.113132 0.471227 O\n0.132965 0.095336 0.978603 O\n0.116262 0.612286 0.477042 O\n0.123937 0.602306 0.972979 O\n0.614648 0.109871 0.478739 O\n0.636499 0.092815 0.976890 O\n0.618507 0.613793 0.478907 O\n0.618319 0.591213 0.960568 O\n0.123403 0.382681 0.027429 O\n0.133023 0.383625 0.521515 O\n0.121165 0.869534 0.024528 O\n0.137840 0.882326 0.523228 O\n0.628160 0.373442 0.027696 O\n0.640851 0.387460 0.540023 O\n0.630521 0.874324 0.039308 O\n0.635640 0.882522 0.528065 O\n0.363560 0.112796 0.477586 O\n0.375668 0.099768 0.960327 O\n0.360558 0.609364 0.470799 O\n0.378347 0.628114 0.981318 O\n0.864428 0.108692 0.476839 O\n0.876751 0.123160 0.970781 O\n0.864007 0.615098 0.473919 O\n0.876569 0.625911 0.973106 O\n0.384934 0.411396 0.034180 O\n0.382965 0.391972 0.528851 O\n0.374105 0.900994 0.024652 O\n0.390087 0.885384 0.525079 O\n0.870210 0.406950 0.024953 O\n0.884323 0.394312 0.522290 O\n0.874270 0.909204 0.027418 O\n0.885957 0.888344 0.522120 O\n0.089010 0.105604 0.124129 O\n0.076091 0.093529 0.623471 O\n0.084450 0.610358 0.124499 O\n0.068715 0.606949 0.622787 O\n0.575095 0.106539 0.118907 O\n0.566194 0.102118 0.624241 O\n0.595658 0.615281 0.123806 O\n0.595567 0.629246 0.643905 O\n0.452041 0.384101 0.363797 O\n0.417299 0.395315 0.880572 O\n0.437715 0.899103 0.375644 O\n0.473643 0.878106 0.878341 O\n0.940650 0.400067 0.373931 O\n0.925656 0.394675 0.878064 O\n0.937248 0.895650 0.373027 O\n0.948807 0.900313 0.875698 O\n0.341330 0.266758 0.125777 O\n0.314377 0.266697 0.621931 O\n0.330087 0.768980 0.124606 O\n0.329526 0.769363 0.622283 O\n0.832481 0.263141 0.123478 O\n0.870189 0.274600 0.643279 O\n0.856693 0.766265 0.138517 O\n0.828179 0.774731 0.624892 O\n0.198525 0.227537 0.374297 O\n0.173893 0.228921 0.874943 O\n0.183794 0.729240 0.375410 O\n0.189128 0.737499 0.878847 O\n0.689397 0.220805 0.367209 O\n0.676722 0.232129 0.878998 O\n0.679086 0.727957 0.374916 O\n0.726630 0.734587 0.856084 O\n0.414614 0.067449 0.242601 O\n0.461576 0.023904 0.748387 O\n0.425498 0.567432 0.242451 O\n0.451244 0.530622 0.743733 O\n0.921260 0.057129 0.246306 O\n0.958464 0.049370 0.746405 O\n0.924251 0.559694 0.245802 O\n0.942471 0.556688 0.756930 O\n0.192708 0.444431 0.250752 O\n0.203887 0.470839 0.752252 O\n0.167690 0.933816 0.246734 O\n0.209478 0.950589 0.755833 O\n0.660079 0.432814 0.245219 O\n0.694400 0.462014 0.758378 O\n0.676035 0.942912 0.248483 O\n0.706462 0.950663 0.749330 O\n",
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"elements": [
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"V",
"Cr",
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],
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"density": 6.219138166340873,
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"formula_full": "La20 Sm12 V8 Cr24 O80",
"formula_reduced": "La5Sm3V2Cr6O20",
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"energy": -1266.68980321,
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},
{
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"elements": [
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"P",
"O",
"F"
],
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"density": 3.13458834124839,
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"updated_at": "2021-11-28T01:35:18.555000Z",
"spacegroup": 135
},
{
"id": "mp-1076184",
"created_at": "2022-09-04T14:48:10.921945Z",
"structure_string": "Sr8 Ca24 Mn32 O80\n1.0\n0.000083 0.007176 10.997017\n11.188158 0.004319 0.000030\n-5.588234 15.396756 -5.488585\nSr Ca Mn O\n8 24 32 80\ndirect\n0.308161 0.561030 0.609941 Sr\n0.806386 0.059532 0.609800 Sr\n0.198318 0.440984 0.892382 Sr\n0.057087 0.298606 0.608697 Sr\n0.057782 0.800396 0.610010 Sr\n0.557909 0.299340 0.610108 Sr\n0.448237 0.200318 0.890535 Sr\n0.946214 0.199687 0.387370 Sr\n0.305744 0.063361 0.106975 Ca\n0.306102 0.060341 0.604347 Ca\n0.306216 0.564151 0.108431 Ca\n0.805159 0.062506 0.105205 Ca\n0.806164 0.563416 0.107098 Ca\n0.805331 0.562664 0.606091 Ca\n0.199441 0.436740 0.392279 Ca\n0.199427 0.935527 0.392379 Ca\n0.199649 0.938210 0.895693 Ca\n0.698119 0.437260 0.392803 Ca\n0.701124 0.438088 0.895566 Ca\n0.698276 0.935570 0.391998 Ca\n0.700215 0.936923 0.894030 Ca\n0.056279 0.293726 0.107490 Ca\n0.055894 0.793479 0.106965 Ca\n0.556648 0.293883 0.108087 Ca\n0.556425 0.793736 0.107174 Ca\n0.556531 0.794189 0.606258 Ca\n0.448929 0.206105 0.391720 Ca\n0.449087 0.706241 0.392654 Ca\n0.451098 0.707313 0.895323 Ca\n0.950152 0.206866 0.895285 Ca\n0.948594 0.705019 0.391717 Ca\n0.948860 0.707639 0.894387 Ca\n0.006081 0.000224 0.000448 Mn\n0.004661 0.997922 0.497840 Mn\n0.005768 0.501140 0.001875 Mn\n0.003174 0.500200 0.497363 Mn\n0.506831 0.000037 0.001583 Mn\n0.503806 0.998355 0.497748 Mn\n0.507617 0.501806 0.002290 Mn\n0.504933 0.500138 0.498007 Mn\n0.256047 0.250697 0.002472 Mn\n0.254530 0.247658 0.496965 Mn\n0.256289 0.752000 0.001656 Mn\n0.255179 0.749687 0.497589 Mn\n0.756695 0.250588 0.000843 Mn\n0.752864 0.249919 0.497851 Mn\n0.756208 0.750336 0.000327 Mn\n0.753309 0.747753 0.497314 Mn\n0.111442 0.094445 0.247417 Mn\n0.112092 0.095213 0.753266 Mn\n0.110057 0.596232 0.249794 Mn\n0.109171 0.600457 0.751153 Mn\n0.607508 0.095685 0.249175 Mn\n0.610929 0.094128 0.749516 Mn\n0.609348 0.596028 0.249475 Mn\n0.614987 0.601695 0.752973 Mn\n0.359168 0.403638 0.249980 Mn\n0.366126 0.404798 0.751955 Mn\n0.359065 0.903056 0.249896 Mn\n0.364043 0.903242 0.750477 Mn\n0.858583 0.405839 0.248731 Mn\n0.859819 0.406867 0.752608 Mn\n0.858763 0.899833 0.247441 Mn\n0.859410 0.900885 0.752142 Mn\n0.127238 0.116583 0.489252 O\n0.123266 0.119861 0.988992 O\n0.122395 0.620936 0.485552 O\n0.122547 0.625499 0.991630 O\n0.619850 0.118509 0.484763 O\n0.628013 0.119045 0.991365 O\n0.623345 0.619769 0.487584 O\n0.625459 0.621475 0.988945 O\n0.134376 0.379658 0.014516 O\n0.132671 0.377882 0.505373 O\n0.136060 0.881121 0.012472 O\n0.136085 0.879612 0.507218 O\n0.638246 0.382081 0.014002 O\n0.634793 0.382049 0.508235 O\n0.635653 0.879186 0.012310 O\n0.629982 0.874084 0.507439 O\n0.371533 0.114586 0.485768 O\n0.373445 0.116520 0.992403 O\n0.375012 0.619545 0.486678 O\n0.378386 0.623728 0.992375 O\n0.870649 0.115377 0.488130 O\n0.874556 0.117919 0.988195 O\n0.870520 0.616867 0.486464 O\n0.873478 0.618034 0.988412 O\n0.387208 0.384410 0.015726 O\n0.382857 0.378719 0.505111 O\n0.386129 0.882284 0.012299 O\n0.384939 0.880769 0.510202 O\n0.885629 0.382355 0.012654 O\n0.879306 0.384611 0.508298 O\n0.886092 0.882264 0.012393 O\n0.881630 0.876879 0.504645 O\n0.079845 0.093875 0.131036 O\n0.078647 0.082756 0.634770 O\n0.078301 0.594625 0.132466 O\n0.073542 0.586333 0.632746 O\n0.579128 0.093439 0.132912 O\n0.575503 0.085605 0.631009 O\n0.580167 0.595219 0.133271 O\n0.578168 0.591539 0.632819 O\n0.445571 0.406766 0.365541 O\n0.447847 0.412450 0.869434 O\n0.444367 0.904847 0.365440 O\n0.449166 0.908126 0.867855 O\n0.943919 0.413209 0.364238 O\n0.943968 0.405762 0.868103 O\n0.945346 0.907311 0.364215 O\n0.946546 0.904570 0.868944 O\n0.328767 0.289089 0.134570 O\n0.326390 0.291399 0.633350 O\n0.329139 0.790397 0.134381 O\n0.327033 0.795025 0.632245 O\n0.829921 0.289607 0.134071 O\n0.823367 0.297999 0.634515 O\n0.827479 0.786531 0.131754 O\n0.823759 0.791478 0.632707 O\n0.193821 0.208720 0.364483 O\n0.193748 0.206993 0.868778 O\n0.196709 0.711304 0.366809 O\n0.195481 0.710919 0.867633 O\n0.690076 0.210658 0.365226 O\n0.694955 0.210700 0.866961 O\n0.693951 0.709343 0.365594 O\n0.699080 0.715467 0.869653 O\n0.425143 0.071686 0.249329 O\n0.426740 0.065785 0.743303 O\n0.426577 0.572110 0.249817 O\n0.437170 0.573258 0.757431 O\n0.926738 0.061773 0.241317 O\n0.934258 0.070766 0.757468 O\n0.925087 0.572664 0.249116 O\n0.928209 0.574748 0.751549 O\n0.177071 0.425998 0.249642 O\n0.185620 0.439620 0.750591 O\n0.178027 0.925374 0.249432 O\n0.186516 0.934042 0.758611 O\n0.676509 0.425910 0.249458 O\n0.684610 0.435422 0.758200 O\n0.677429 0.927409 0.250068 O\n0.677183 0.925804 0.750773 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.119044160731038,
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"formula_full": "Sr8 Ca24 Mn32 O80",
"formula_reduced": "SrCa3Mn4O10",
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"updated_at": "2021-11-28T01:38:34.460000Z",
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},
{
"id": "mp-686208",
"created_at": "2022-09-04T14:39:45.707999Z",
"structure_string": "Li80 Si16 N48\n1.0\n8.170761 0.000000 0.000000\n-2.711363 7.733805 0.000000\n-2.617100 -3.817809 20.118530\nLi Si N\n80 16 48\ndirect\n0.058088 0.593475 0.920405 Li\n0.120505 0.091533 0.922324 Li\n0.334837 0.794476 0.922014 Li\n0.442615 0.712778 0.829002 Li\n0.407108 0.945386 0.586742 Li\n0.296948 0.576419 0.644010 Li\n0.376425 0.352125 0.906335 Li\n0.501365 0.966913 0.760457 Li\n0.600239 0.632445 0.925035 Li\n0.422066 0.159182 0.823914 Li\n0.731064 0.925845 0.846029 Li\n0.698073 0.119807 0.587409 Li\n0.766828 0.747167 0.753307 Li\n0.586656 0.281801 0.664463 Li\n0.647711 0.438834 0.839120 Li\n0.850916 0.107177 0.687766 Li\n0.772016 0.018202 0.480907 Li\n0.650079 0.903189 0.318098 Li\n0.744359 0.289538 0.253302 Li\n0.703678 0.684117 0.579229 Li\n0.826942 0.324144 0.422624 Li\n0.867458 0.843161 0.928118 Li\n0.080993 0.592652 0.431874 Li\n0.730821 0.240975 0.765443 Li\n0.816743 0.822278 0.401326 Li\n0.800287 0.348668 0.914494 Li\n0.800627 0.568406 0.663620 Li\n0.994449 0.000397 0.756780 Li\n0.908776 0.945145 0.584920 Li\n0.893513 0.655892 0.840313 Li\n0.750154 0.504921 0.495464 Li\n0.032253 0.251658 0.487182 Li\n0.027885 0.475553 0.259763 Li\n0.049596 0.832834 0.668805 Li\n0.949543 0.498311 0.746285 Li\n0.934714 0.180374 0.843640 Li\n0.963318 0.774002 0.493370 Li\n0.913262 0.629325 0.341058 Li\n0.066235 0.047301 0.404810 Li\n0.187545 0.445766 0.357088 Li\n0.106127 0.384074 0.158449 Li\n0.970039 0.236651 0.980889 Li\n0.033806 0.015722 0.243846 Li\n0.149625 0.641316 0.086283 Li\n0.137891 0.711342 0.579052 Li\n0.329353 0.334881 0.429252 Li\n0.224930 0.714599 0.734126 Li\n0.141169 0.887822 0.330432 Li\n0.090802 0.356066 0.680078 Li\n0.333740 0.045729 0.680916 Li\n0.086114 0.830861 0.157765 Li\n0.226085 0.975598 0.495392 Li\n0.237912 0.283984 0.252852 Li\n0.373075 0.597273 0.154226 Li\n0.375305 0.163469 0.334680 Li\n0.305989 0.830571 0.411018 Li\n0.228658 0.221632 0.747981 Li\n0.314205 0.097904 0.172110 Li\n0.235453 0.949218 0.001294 Li\n0.439855 0.410082 0.081722 Li\n0.518761 0.781092 0.011023 Li\n0.260568 0.520369 0.514152 Li\n0.402779 0.907519 0.094826 Li\n0.497032 0.042545 0.250617 Li\n0.662689 0.675433 0.089323 Li\n0.568747 0.060439 0.398222 Li\n0.473661 0.445739 0.591606 Li\n0.655425 0.392637 0.343801 Li\n0.429458 0.680724 0.343489 Li\n0.563446 0.302407 0.162699 Li\n0.454652 0.230634 0.993492 Li\n0.708640 0.485682 0.996472 Li\n0.616160 0.149947 0.070728 Li\n0.578538 0.574118 0.417074 Li\n0.602787 0.857050 0.180231 Li\n0.881888 0.380854 0.064839 Li\n0.975194 0.712127 0.007274 Li\n0.803796 0.765442 0.260033 Li\n0.761622 0.008676 0.006446 Li\n0.904481 0.901935 0.081834 Li\n0.579711 0.067179 0.914136 Si\n0.518467 0.225169 0.503594 Si\n0.481947 0.492159 0.737059 Si\n0.591038 0.831576 0.662925 Si\n0.933059 0.413964 0.579821 Si\n0.848026 0.563356 0.167485 Si\n0.925208 0.180840 0.330109 Si\n0.269857 0.750222 0.244473 Si\n0.173441 0.898559 0.831913 Si\n0.197584 0.183997 0.591009 Si\n0.172309 0.445449 0.828700 Si\n0.158096 0.167452 0.073547 Si\n0.263316 0.503814 0.994641 Si\n0.522729 0.509006 0.253058 Si\n0.511852 0.771115 0.500714 Si\n0.841693 0.114130 0.163405 Si\n0.340610 0.042689 0.903335 N\n0.139869 0.378872 0.910286 N\n0.388443 0.444682 0.812255 N\n0.584551 0.043048 0.673617 N\n0.689528 0.365081 0.574530 N\n0.489524 0.709681 0.726189 N\n0.591805 0.861523 0.919050 N\n0.457105 0.708884 0.582030 N\n0.691310 0.481350 0.746028 N\n0.723632 0.772220 0.498021 N\n0.699722 0.220554 0.986714 N\n0.817118 0.585937 0.920797 N\n0.806399 0.836960 0.667816 N\n0.658922 0.140847 0.843753 N\n0.022716 0.707510 0.236699 N\n0.920342 0.392819 0.337372 N\n0.831192 0.080921 0.393688 N\n0.979807 0.210283 0.582875 N\n0.967856 0.913529 0.839854 N\n0.799187 0.054385 0.244435 N\n0.235304 0.967071 0.758960 N\n0.015304 0.286714 0.765943 N\n0.066106 0.821410 0.414922 N\n0.064364 0.122709 0.153298 N\n0.042678 0.564388 0.653091 N\n0.164892 0.965274 0.591157 N\n0.165151 0.664796 0.829814 N\n0.140446 0.180065 0.332228 N\n0.995718 0.490647 0.509833 N\n0.015733 0.017207 0.007673 N\n0.306553 0.249307 0.521753 N\n0.169782 0.391452 0.063274 N\n0.301611 0.538965 0.242810 N\n0.245236 0.710220 0.005445 N\n0.561254 0.303110 0.431069 N\n0.357101 0.616572 0.436423 N\n0.369538 0.156035 0.083251 N\n0.487780 0.286490 0.251479 N\n0.385820 0.895449 0.317755 N\n0.508882 0.999324 0.500658 N\n0.335317 0.333782 0.665754 N\n0.331944 0.829349 0.174671 N\n0.476038 0.506830 0.000234 N\n0.629807 0.574200 0.180428 N\n0.894460 0.635905 0.094815 N\n0.686996 0.954299 0.100683 N\n0.653632 0.645482 0.324372 N\n0.837434 0.336854 0.164882 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Li",
"Si",
"N"
],
"chemical_system": "Li-N-Si",
"density": 2.190394384744106,
"density_atomic": 0.11326885809699568,
"volume": 1271.3114833089276,
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"formula_full": "Li80 Si16 N48",
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"updated_at": "2021-11-28T01:34:42.178000Z",
"spacegroup": 1
},
{
"id": "mp-1076881",
"created_at": "2022-09-04T14:45:56.765978Z",
"structure_string": "Ba12 Sr20 Co12 Cu20 O80\n1.0\n-0.050081 0.006244 11.219248\n11.171221 -0.006113 -0.051664\n-5.568302 16.260163 -5.575940\nBa Sr Co Cu O\n12 20 12 20 80\ndirect\n0.310533 0.055832 0.118797 Ba\n0.306565 0.554538 0.118981 Ba\n0.806665 0.059639 0.120887 Ba\n0.807211 0.554940 0.118201 Ba\n0.185411 0.947570 0.383348 Ba\n0.184280 0.941278 0.875471 Ba\n0.682553 0.437291 0.873318 Ba\n0.058636 0.315477 0.118228 Ba\n0.059864 0.810107 0.117338 Ba\n0.557274 0.310662 0.118850 Ba\n0.555717 0.812406 0.119713 Ba\n0.929866 0.687850 0.872739 Ba\n0.300316 0.058933 0.610525 Sr\n0.308211 0.554444 0.610842 Sr\n0.808187 0.054743 0.609751 Sr\n0.796467 0.556122 0.611459 Sr\n0.192567 0.446794 0.393162 Sr\n0.189675 0.434518 0.882342 Sr\n0.694372 0.444327 0.393116 Sr\n0.701243 0.947187 0.391268 Sr\n0.692623 0.940605 0.883845 Sr\n0.053768 0.304871 0.608802 Sr\n0.051049 0.804312 0.609495 Sr\n0.560012 0.304791 0.610659 Sr\n0.552748 0.799295 0.609295 Sr\n0.445603 0.193499 0.390539 Sr\n0.435599 0.190407 0.883187 Sr\n0.440337 0.694255 0.391913 Sr\n0.443930 0.694377 0.883638 Sr\n0.949309 0.196099 0.393125 Sr\n0.945680 0.191765 0.884804 Sr\n0.945264 0.698969 0.394155 Sr\n0.992319 0.001720 0.994230 Co\n0.994359 0.486270 0.982749 Co\n0.487784 0.994034 0.983015 Co\n0.501055 0.000321 0.502083 Co\n0.487169 0.491997 0.984915 Co\n0.496833 0.495755 0.497552 Co\n0.239376 0.738231 0.981927 Co\n0.249941 0.753260 0.503395 Co\n0.738369 0.239854 0.983134 Co\n0.752790 0.249820 0.500795 Co\n0.743206 0.747921 0.994275 Co\n0.748673 0.749662 0.497521 Co\n0.002394 0.004014 0.504997 Cu\n0.001438 0.501858 0.503351 Cu\n0.244643 0.244567 0.989850 Cu\n0.253695 0.253620 0.503805 Cu\n0.121144 0.112093 0.252008 Cu\n0.112241 0.100678 0.743920 Cu\n0.122586 0.607224 0.260721 Cu\n0.117827 0.591838 0.743122 Cu\n0.626332 0.112941 0.260165 Cu\n0.612096 0.092271 0.744744 Cu\n0.622402 0.609563 0.261189 Cu\n0.609954 0.605038 0.746179 Cu\n0.372336 0.398740 0.260096 Cu\n0.361352 0.398269 0.747854 Cu\n0.377101 0.898941 0.260318 Cu\n0.366572 0.898939 0.744642 Cu\n0.872119 0.403899 0.262793 Cu\n0.867253 0.390843 0.742834 Cu\n0.868636 0.895523 0.253050 Cu\n0.857262 0.903277 0.746981 Cu\n0.124736 0.130612 0.500238 O\n0.110519 0.115254 0.994365 O\n0.128127 0.633516 0.498497 O\n0.106837 0.611081 0.989483 O\n0.630277 0.127187 0.495786 O\n0.611970 0.108251 0.989525 O\n0.612956 0.617069 0.496388 O\n0.606457 0.613080 0.992567 O\n0.122900 0.367605 0.994412 O\n0.130166 0.377760 0.506014 O\n0.133169 0.860380 0.995948 O\n0.125729 0.880350 0.510096 O\n0.628162 0.358214 0.994887 O\n0.625255 0.378489 0.507861 O\n0.631491 0.862703 0.996844 O\n0.625010 0.874879 0.506164 O\n0.384231 0.120147 0.499924 O\n0.368346 0.122406 0.990296 O\n0.372282 0.616854 0.495149 O\n0.357233 0.626358 0.990384 O\n0.873791 0.121349 0.494347 O\n0.860584 0.133148 0.994478 O\n0.863308 0.628638 0.499818 O\n0.855563 0.632234 0.991923 O\n0.379289 0.381601 0.997406 O\n0.385012 0.381054 0.506000 O\n0.383802 0.878067 0.994029 O\n0.373604 0.872084 0.507978 O\n0.877523 0.383615 0.993974 O\n0.870001 0.375625 0.508343 O\n0.878564 0.885605 0.998108 O\n0.874957 0.879117 0.507030 O\n0.067388 0.083581 0.138715 O\n0.066073 0.089294 0.634931 O\n0.075694 0.588389 0.150650 O\n0.080054 0.586630 0.634060 O\n0.575984 0.088093 0.149546 O\n0.579265 0.084410 0.636108 O\n0.576648 0.586948 0.150517 O\n0.568375 0.588672 0.636989 O\n0.443788 0.408474 0.368656 O\n0.427259 0.410640 0.860334 O\n0.442137 0.912753 0.370295 O\n0.437977 0.912177 0.856282 O\n0.940865 0.416924 0.373066 O\n0.936757 0.407709 0.855029 O\n0.927690 0.903887 0.361424 O\n0.923731 0.928720 0.861211 O\n0.324737 0.312882 0.149393 O\n0.328065 0.307060 0.638296 O\n0.328040 0.808458 0.150024 O\n0.329986 0.797159 0.636521 O\n0.827031 0.314490 0.152401 O\n0.821467 0.292152 0.634113 O\n0.820732 0.809508 0.140199 O\n0.822882 0.801309 0.639027 O\n0.189691 0.205817 0.361854 O\n0.182943 0.191375 0.855318 O\n0.191746 0.699892 0.370898 O\n0.188192 0.685738 0.856021 O\n0.694248 0.209074 0.369746 O\n0.688610 0.184733 0.857960 O\n0.691522 0.707011 0.371636 O\n0.674328 0.698348 0.858684 O\n0.480203 0.039976 0.263762 O\n0.451527 0.055406 0.746256 O\n0.472565 0.542827 0.264254 O\n0.454579 0.545147 0.749388 O\n0.981892 0.035396 0.263823 O\n0.955421 0.048066 0.748055 O\n0.971141 0.546238 0.264372 O\n0.958563 0.530188 0.735093 O\n0.223981 0.469487 0.264046 O\n0.200917 0.438779 0.745753 O\n0.233602 0.985131 0.252094 O\n0.208444 0.959117 0.735661 O\n0.722016 0.470345 0.264840 O\n0.716606 0.469901 0.738411 O\n0.726471 0.975639 0.261110 O\n0.695524 0.940833 0.744910 O\n",
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"elements": [
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"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.425462528544143,
"density_atomic": 0.07066114174706081,
"volume": 2037.8951774578388,
"volume_molar": 8.52256361998353,
"formula_full": "Ba12 Sr20 Co12 Cu20 O80",
"formula_reduced": "Ba3Sr5Co3(CuO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -899.77042925,
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"updated_at": "2021-11-28T01:37:08.240000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:46:22.419882Z",
"structure_string": "Ba4 Sr28 Co20 Cu12 O80\n1.0\n0.072370 0.011540 11.018938\n11.079188 -0.006791 0.075912\n-5.584757 16.171436 -5.532973\nBa Sr Co Cu O\n4 28 20 12 80\ndirect\n0.309307 0.063377 0.118715 Ba\n0.310992 0.561054 0.117311 Ba\n0.809379 0.058240 0.119072 Ba\n0.055499 0.804763 0.114877 Ba\n0.308383 0.060992 0.614382 Sr\n0.309920 0.558737 0.613862 Sr\n0.806297 0.062092 0.613196 Sr\n0.805629 0.558832 0.111615 Sr\n0.807385 0.557574 0.613697 Sr\n0.198402 0.441691 0.391369 Sr\n0.192921 0.440162 0.883922 Sr\n0.196300 0.938819 0.391990 Sr\n0.195235 0.941653 0.884684 Sr\n0.691880 0.439590 0.387443 Sr\n0.691955 0.438045 0.883719 Sr\n0.694172 0.943140 0.386380 Sr\n0.690873 0.939412 0.885245 Sr\n0.056634 0.301367 0.108406 Sr\n0.056031 0.302722 0.613819 Sr\n0.056847 0.805364 0.614365 Sr\n0.554456 0.303370 0.111582 Sr\n0.559746 0.304794 0.613676 Sr\n0.559380 0.803936 0.112675 Sr\n0.557801 0.805700 0.614405 Sr\n0.444806 0.202427 0.391487 Sr\n0.444257 0.192641 0.884101 Sr\n0.445961 0.698516 0.390408 Sr\n0.442079 0.696997 0.883887 Sr\n0.946341 0.196480 0.390272 Sr\n0.943750 0.193339 0.883497 Sr\n0.944883 0.701592 0.390618 Sr\n0.941620 0.694323 0.883150 Sr\n0.991045 0.991969 0.982001 Co\n0.003848 0.003557 0.502883 Co\n0.993274 0.493052 0.986377 Co\n0.007016 0.503756 0.508360 Co\n0.496869 0.997821 0.993406 Co\n0.502025 0.002575 0.501758 Co\n0.495881 0.494069 0.987272 Co\n0.500523 0.500883 0.502962 Co\n0.243636 0.244925 0.990614 Co\n0.256752 0.256368 0.510969 Co\n0.246437 0.748210 0.989971 Co\n0.256310 0.755367 0.510450 Co\n0.748465 0.245720 0.990603 Co\n0.751758 0.251475 0.500940 Co\n0.745317 0.745678 0.989689 Co\n0.755829 0.754792 0.507726 Co\n0.118445 0.094981 0.257479 Co\n0.107525 0.586651 0.250893 Co\n0.621950 0.595108 0.253257 Co\n0.863213 0.406578 0.250443 Co\n0.113598 0.098483 0.748600 Cu\n0.114734 0.598703 0.748433 Cu\n0.618079 0.103676 0.253362 Cu\n0.615170 0.098244 0.749068 Cu\n0.612812 0.598657 0.748726 Cu\n0.357349 0.407512 0.253473 Cu\n0.363535 0.400685 0.749268 Cu\n0.371483 0.903151 0.255662 Cu\n0.362951 0.899989 0.748728 Cu\n0.862443 0.399945 0.748779 Cu\n0.862070 0.887727 0.253407 Cu\n0.862428 0.900101 0.747324 Cu\n0.128441 0.128145 0.495661 O\n0.115640 0.118535 0.990230 O\n0.133260 0.632229 0.496000 O\n0.110459 0.612938 0.989179 O\n0.631592 0.134228 0.496812 O\n0.613927 0.114604 0.993205 O\n0.633544 0.634031 0.495858 O\n0.612898 0.612648 0.991890 O\n0.131898 0.367167 0.996974 O\n0.123741 0.383859 0.506675 O\n0.129477 0.867623 0.996696 O\n0.121061 0.883788 0.506478 O\n0.636205 0.368091 0.003216 O\n0.622979 0.387142 0.504919 O\n0.628603 0.862907 0.999033 O\n0.621843 0.886293 0.506647 O\n0.380161 0.117693 0.497288 O\n0.366656 0.132722 0.993272 O\n0.384056 0.619291 0.498031 O\n0.364944 0.630448 0.991660 O\n0.880111 0.114363 0.497795 O\n0.866484 0.127187 0.991404 O\n0.881922 0.612598 0.494742 O\n0.859974 0.624572 0.991130 O\n0.387056 0.384825 0.999248 O\n0.377602 0.377105 0.509274 O\n0.383471 0.884316 0.998678 O\n0.370320 0.872083 0.507078 O\n0.885143 0.384004 0.000784 O\n0.872583 0.369901 0.505833 O\n0.877196 0.878258 0.996768 O\n0.871318 0.871575 0.507920 O\n0.084837 0.107243 0.156426 O\n0.076292 0.085205 0.637644 O\n0.074383 0.582818 0.145049 O\n0.074960 0.585056 0.635121 O\n0.571901 0.088024 0.140978 O\n0.575301 0.086735 0.636875 O\n0.587565 0.597638 0.149099 O\n0.575874 0.586307 0.637783 O\n0.435779 0.418500 0.364967 O\n0.439406 0.411645 0.860748 O\n0.439492 0.914844 0.367409 O\n0.437335 0.915954 0.860915 O\n0.939175 0.402022 0.354143 O\n0.935858 0.412293 0.860522 O\n0.937719 0.913980 0.365783 O\n0.936206 0.913467 0.858217 O\n0.326294 0.319613 0.140385 O\n0.323710 0.302233 0.638118 O\n0.331999 0.816496 0.142143 O\n0.324859 0.800301 0.636606 O\n0.833371 0.312228 0.142783 O\n0.823764 0.303721 0.637315 O\n0.818675 0.801262 0.140763 O\n0.824655 0.798662 0.635982 O\n0.196362 0.208220 0.356694 O\n0.189294 0.196508 0.860267 O\n0.190662 0.697358 0.352712 O\n0.188858 0.698691 0.861141 O\n0.694276 0.198646 0.365222 O\n0.688484 0.197540 0.863010 O\n0.695599 0.703882 0.356801 O\n0.685820 0.695472 0.860591 O\n0.464572 0.052248 0.262704 O\n0.450535 0.049936 0.748360 O\n0.463491 0.548767 0.260342 O\n0.449768 0.551987 0.748905 O\n0.966300 0.046283 0.260511 O\n0.949792 0.051802 0.747554 O\n0.934808 0.566539 0.253045 O\n0.950586 0.550746 0.748861 O\n0.178853 0.428122 0.250632 O\n0.198896 0.444942 0.748345 O\n0.205377 0.954436 0.259123 O\n0.196062 0.939168 0.748825 O\n0.690040 0.433024 0.250379 O\n0.696779 0.440913 0.749197 O\n0.701815 0.946794 0.249696 O\n0.699102 0.944413 0.750228 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.2344048621441335,
"density_atomic": 0.07293274707836929,
"volume": 1974.4217209488347,
"volume_molar": 8.25711494663564,
"formula_full": "Ba4 Sr28 Co20 Cu12 O80",
"formula_reduced": "BaSr7Co5Cu3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -932.80759592,
"energy_per_atom": -6.477830527222222,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -845.08759592,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 71.58742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.174000Z",
"spacegroup": 1
},
{
"id": "mp-1076194",
"created_at": "2022-09-04T14:42:53.208713Z",
"structure_string": "La24 Sm8 Cr16 Fe16 O80\n1.0\n0.000140 -0.007049 11.185609\n11.558163 -0.010144 0.000074\n-5.793618 16.145184 -5.602967\nLa Sm Cr Fe O\n24 8 16 16 80\ndirect\n0.301744 0.062893 0.613225 La\n0.301541 0.564349 0.613960 La\n0.802036 0.065071 0.614177 La\n0.802485 0.564168 0.616425 La\n0.188093 0.434986 0.385888 La\n0.184679 0.438565 0.886397 La\n0.186260 0.934936 0.383598 La\n0.688066 0.436357 0.386793 La\n0.687973 0.935838 0.386178 La\n0.687768 0.936304 0.886722 La\n0.050473 0.300366 0.114445 La\n0.051887 0.299676 0.613627 La\n0.051795 0.800935 0.615143 La\n0.552008 0.299082 0.114228 La\n0.551686 0.301576 0.615279 La\n0.549324 0.800392 0.114448 La\n0.551820 0.800015 0.613959 La\n0.435911 0.198261 0.383845 La\n0.438591 0.200809 0.886275 La\n0.435885 0.699005 0.383623 La\n0.435420 0.698560 0.885870 La\n0.935564 0.198044 0.383340 La\n0.936566 0.198687 0.886118 La\n0.935947 0.698221 0.383681 La\n0.297413 0.063242 0.112626 Sm\n0.297399 0.563857 0.112883 Sm\n0.798164 0.063232 0.112163 Sm\n0.799588 0.564993 0.112343 Sm\n0.186625 0.936128 0.888949 Sm\n0.687956 0.436533 0.890043 Sm\n0.049186 0.796610 0.111493 Sm\n0.938315 0.702425 0.888122 Sm\n0.998768 0.000014 0.002168 Cr\n0.998917 0.999364 0.499546 Cr\n0.996803 0.501711 0.000194 Cr\n0.998838 0.500014 0.499777 Cr\n0.496952 0.000773 0.000443 Cr\n0.498555 0.000041 0.499278 Cr\n0.498085 0.501160 0.001423 Cr\n0.499048 0.500021 0.499914 Cr\n0.248547 0.250012 0.000507 Cr\n0.248378 0.249438 0.499242 Cr\n0.247329 0.752532 0.001894 Cr\n0.248356 0.749765 0.499275 Cr\n0.749101 0.251837 0.001796 Cr\n0.748427 0.250448 0.500042 Cr\n0.748889 0.750254 0.000493 Cr\n0.749027 0.750156 0.499864 Cr\n0.109239 0.101287 0.245853 Fe\n0.113718 0.105034 0.752462 Fe\n0.109940 0.605401 0.246669 Fe\n0.111258 0.608461 0.752437 Fe\n0.610371 0.103370 0.247530 Fe\n0.613521 0.107507 0.751469 Fe\n0.610472 0.603789 0.246753 Fe\n0.615445 0.604072 0.753706 Fe\n0.360877 0.392564 0.246856 Fe\n0.364827 0.395588 0.751503 Fe\n0.356918 0.893042 0.246618 Fe\n0.360368 0.895632 0.752135 Fe\n0.860648 0.393493 0.247490 Fe\n0.859681 0.397431 0.752994 Fe\n0.861558 0.892483 0.245736 Fe\n0.865654 0.893553 0.752762 Fe\n0.110658 0.116315 0.476518 O\n0.111940 0.113023 0.975609 O\n0.111027 0.616338 0.476582 O\n0.105351 0.620998 0.975619 O\n0.610671 0.117235 0.476677 O\n0.610911 0.118535 0.978966 O\n0.610922 0.617402 0.477460 O\n0.611740 0.613995 0.975247 O\n0.134459 0.385365 0.025088 O\n0.134106 0.383263 0.522240 O\n0.133598 0.884439 0.028094 O\n0.133744 0.882870 0.522001 O\n0.634729 0.385818 0.023541 O\n0.634742 0.384474 0.523513 O\n0.634847 0.884691 0.024828 O\n0.634513 0.883948 0.522191 O\n0.360808 0.110002 0.476288 O\n0.356658 0.106598 0.973027 O\n0.361746 0.610901 0.477216 O\n0.359886 0.611183 0.978754 O\n0.862233 0.111690 0.478549 O\n0.861178 0.110607 0.978987 O\n0.862008 0.611250 0.476922 O\n0.857371 0.608089 0.971987 O\n0.383977 0.394940 0.028285 O\n0.383593 0.388504 0.521258 O\n0.380059 0.896149 0.026012 O\n0.384116 0.888402 0.521376 O\n0.881166 0.396659 0.026244 O\n0.883758 0.389951 0.522442 O\n0.886158 0.893031 0.029498 O\n0.884261 0.889025 0.522243 O\n0.114703 0.122220 0.144052 O\n0.103074 0.117646 0.644825 O\n0.112489 0.622783 0.142750 O\n0.101780 0.618858 0.644363 O\n0.613982 0.118410 0.143989 O\n0.603130 0.119617 0.643813 O\n0.616755 0.621566 0.144164 O\n0.602848 0.619365 0.645528 O\n0.457211 0.380847 0.355055 O\n0.468906 0.382033 0.856562 O\n0.456937 0.881869 0.354523 O\n0.464557 0.878859 0.856854 O\n0.957863 0.380471 0.355038 O\n0.962383 0.378608 0.857534 O\n0.957680 0.879863 0.354582 O\n0.969398 0.878047 0.857890 O\n0.358260 0.267240 0.143203 O\n0.352465 0.274933 0.643314 O\n0.357451 0.767168 0.143172 O\n0.351178 0.776924 0.644134 O\n0.856814 0.268524 0.143558 O\n0.852622 0.279346 0.645451 O\n0.865950 0.767626 0.143079 O\n0.853368 0.774165 0.644164 O\n0.206514 0.220827 0.354145 O\n0.214083 0.229678 0.856732 O\n0.208495 0.724136 0.355001 O\n0.213026 0.729870 0.858270 O\n0.707656 0.223352 0.355711 O\n0.711579 0.228720 0.858125 O\n0.706735 0.723634 0.355338 O\n0.723708 0.728823 0.856219 O\n0.417808 0.066360 0.244458 O\n0.422951 0.068597 0.750069 O\n0.418017 0.567188 0.243602 O\n0.424306 0.569798 0.749690 O\n0.917190 0.067034 0.243624 O\n0.922824 0.068224 0.750078 O\n0.917975 0.566994 0.243241 O\n0.923226 0.574248 0.756591 O\n0.173276 0.432693 0.250617 O\n0.174231 0.433018 0.749781 O\n0.165831 0.924154 0.243317 O\n0.172530 0.930986 0.756973 O\n0.672796 0.431010 0.250591 O\n0.671806 0.430827 0.757188 O\n0.674842 0.930548 0.250585 O\n0.675175 0.932248 0.750505 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.003122352608558,
"density_atomic": 0.06902443481426986,
"volume": 2086.217734161439,
"volume_molar": 8.72465059106142,
"formula_full": "La24 Sm8 Cr16 Fe16 O80",
"formula_reduced": "La3SmCr2(FeO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -1243.7813535,
"energy_per_atom": -8.637370510416666,
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"energy_uncorrected": -1120.7413535,
"band_gap": 0.9252000000000002,
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"updated_at": "2021-11-28T01:35:54.443000Z",
"spacegroup": 1
}
]
}