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0.022362 Ca\n0.993802 0.614115 0.518842 Ca\n0.987344 0.614455 0.018479 Ca\n0.542732 0.130377 0.476585 Ca\n0.546181 0.121925 0.981685 Ca\n0.545569 0.628847 0.479800 Ca\n0.549175 0.628306 0.976843 Ca\n0.517971 0.372111 0.996255 Ca\n0.516873 0.373074 0.482181 Ca\n0.526374 0.871791 0.984357 Ca\n0.517526 0.870990 0.475688 Ca\n0.960384 0.383753 0.009465 Ca\n0.958122 0.386834 0.511082 Ca\n0.956907 0.879215 0.007323 Ca\n0.953788 0.880465 0.515146 Ca\n0.246344 0.394416 0.259856 Ca\n0.238910 0.398589 0.756459 Ca\n0.243872 0.884968 0.279685 Ca\n0.237205 0.894001 0.750187 Ca\n0.757251 0.375953 0.255651 Ca\n0.765167 0.377926 0.764626 Ca\n0.743993 0.869986 0.253350 Ca\n0.747162 0.869243 0.753813 Ca\n0.226315 0.125769 0.239109 Ca\n0.223957 0.117114 0.736431 Ca\n0.225317 0.619483 0.249535 Ca\n0.225946 0.618324 0.741322 Ca\n0.773785 0.118431 0.252131 Ca\n0.776438 0.122296 0.752678 Ca\n0.780095 0.622323 0.255093 Ca\n0.783444 0.623340 0.755146 Ca\n0.992789 0.992276 0.268744 Ti\n0.243602 0.974923 0.025972 Ti\n0.262700 0.245925 0.946739 Ti\n0.994546 0.252993 0.278757 Ti\n0.991632 0.996532 0.758779 Mn\n0.995436 0.496578 0.261632 Mn\n0.997778 0.497242 0.760161 Mn\n0.502603 0.995841 0.228570 Mn\n0.502648 0.987209 0.723631 Mn\n0.505327 0.494983 0.233070 Mn\n0.505762 0.488724 0.732989 Mn\n0.242563 0.003370 0.512884 Mn\n0.236406 0.509827 0.023512 Mn\n0.244292 0.501605 0.516228 Mn\n0.749403 0.000234 0.995296 Mn\n0.740531 0.001960 0.498699 Mn\n0.744518 0.501112 0.998760 Mn\n0.743953 0.502296 0.500141 Mn\n0.270908 0.246626 0.457115 Mn\n0.273616 0.738303 0.951581 Mn\n0.271957 0.741325 0.463578 Mn\n0.754302 0.247011 0.003814 Mn\n0.753682 0.248978 0.504982 Mn\n0.758144 0.747785 0.003608 Mn\n0.755458 0.747971 0.503684 Mn\n0.993055 0.253875 0.765376 Mn\n0.997118 0.751565 0.268850 Mn\n0.001487 0.754980 0.766082 Mn\n0.513856 0.247881 0.247256 Mn\n0.504227 0.252353 0.756204 Mn\n0.507582 0.745304 0.245307 Mn\n0.507746 0.746169 0.746689 Mn\n0.593373 0.251398 0.093391 O\n0.557636 0.252756 0.592232 O\n0.592929 0.755480 0.091970 O\n0.588076 0.757466 0.591235 O\n0.397911 0.186439 0.345500 O\n0.390388 0.187930 0.874141 O\n0.398811 0.681197 0.353465 O\n0.400813 0.675734 0.849315 O\n0.934144 0.233827 0.423463 O\n0.903268 0.238190 0.919261 O\n0.906857 0.735200 0.422704 O\n0.910114 0.737020 0.921218 O\n0.162735 0.260203 0.296902 O\n0.172337 0.256755 0.803390 O\n0.166395 0.752304 0.308441 O\n0.174799 0.756150 0.793346 O\n0.663015 0.225881 0.351330 O\n0.656030 0.226396 0.856126 O\n0.658181 0.728801 0.353196 O\n0.659819 0.729172 0.853496 O\n0.865525 0.265838 0.154159 O\n0.855103 0.272964 0.653446 O\n0.859153 0.773690 0.152566 O\n0.859459 0.774469 0.652099 O\n0.346558 0.512977 0.162171 O\n0.350782 0.510787 0.662458 O\n0.352922 0.033828 0.127672 O\n0.346959 0.012912 0.656056 O\n0.847733 0.484357 0.142095 O\n0.849708 0.483494 0.643100 O\n0.864837 0.979329 0.156971 O\n0.838842 0.980365 0.643585 O\n0.162259 0.008957 0.356958 O\n0.196567 0.012069 0.878060 O\n0.157550 0.505598 0.367139 O\n0.160472 0.506884 0.869548 O\n0.638977 0.023795 0.347469 O\n0.624930 0.022042 0.834670 O\n0.633645 0.524124 0.348504 O\n0.634929 0.521523 0.842730 O\n0.893690 0.013902 0.400466 O\n0.896426 0.017022 0.899669 O\n0.887791 0.518214 0.397183 O\n0.889293 0.513660 0.894513 O\n0.097480 0.469527 0.125732 O\n0.099223 0.474074 0.625094 O\n0.109971 0.964015 0.117314 O\n0.095243 0.977407 0.622724 O\n0.591508 0.497798 0.083206 O\n0.589881 0.494719 0.584910 O\n0.600744 0.990882 0.082955 O\n0.584508 0.995025 0.575407 O\n0.978684 0.376178 0.300815 O\n0.993978 0.374220 0.800671 O\n0.002421 0.874322 0.306257 O\n0.008347 0.877600 0.805546 O\n0.473558 0.372441 0.273615 O\n0.458062 0.378167 0.796416 O\n0.460669 0.872099 0.274994 O\n0.463155 0.873236 0.783604 O\n0.002378 0.123976 0.233827 O\n0.002302 0.127924 0.730172 O\n0.999438 0.627286 0.227271 O\n0.001552 0.629837 0.728527 O\n0.181565 0.177367 0.044596 O\n0.211463 0.133928 0.531323 O\n0.205785 0.636448 0.040210 O\n0.212256 0.630729 0.535903 O\n0.757328 0.122582 0.040496 O\n0.753559 0.125662 0.541576 O\n0.757689 0.626621 0.038133 O\n0.752691 0.624982 0.542710 O\n0.299313 0.378219 0.486271 O\n0.298352 0.354781 0.004362 O\n0.295693 0.876703 0.490274 O\n0.304565 0.865374 0.006418 O\n0.741882 0.374673 0.465258 O\n0.741488 0.372813 0.973150 O\n0.740872 0.876176 0.463420 O\n0.746195 0.875080 0.963484 O\n","nsites":144,"nelements":4,"elements":["Ca","Ti","Mn","O"],"chemical_system":"Ca-Mn-O-Ti","density":3.73794374770729,"density_atomic":0.07552106434010536,"volume":1906.7527882221461,"volume_molar":7.974120614719608,"formula_full":"Ca32 Ti4 Mn28 O80","formula_reduced":"Ca8TiMn7O20","formula_anonymous":"AB7C8D20","energy":-1132.9523685,"energy_per_atom":-7.86772478125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1031.2883685,"band_gap":0.1053000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":116.0000008,"is_theoretical":true,"updated_at":"2021-11-28T01:35:19.558000Z","spacegroup":1},{"id":"mp-1076880","created_at":"2022-09-04T14:44:19.657707Z","structure_string":"La28 Sm4 Co20 Cu12 O80\n1.0\n0.000673 0.002853 10.778794\n11.389130 0.006767 0.000599\n-5.685622 16.133691 -5.384971\nLa Sm Co Cu O\n28 4 20 12 80\ndirect\n0.301876 0.064367 0.111407 La\n0.307130 0.063428 0.609514 La\n0.306091 0.567492 0.611935 La\n0.804835 0.064973 0.610417 La\n0.805871 0.567618 0.111384 La\n0.807000 0.567074 0.612283 La\n0.194310 0.433375 0.388435 La\n0.192943 0.435688 0.890336 La\n0.198122 0.933467 0.386729 La\n0.193991 0.933744 0.888832 La\n0.693789 0.435016 0.388680 La\n0.693370 0.932772 0.388367 La\n0.694656 0.933730 0.888957 La\n0.053909 0.295284 0.111694 La\n0.057556 0.296049 0.610117 La\n0.055884 0.796239 0.612131 La\n0.559166 0.294253 0.111246 La\n0.559093 0.297501 0.612706 La\n0.553310 0.797040 0.112435 La\n0.556839 0.794857 0.611833 La\n0.447833 0.204887 0.388505 La\n0.449079 0.206107 0.888829 La\n0.442923 0.702638 0.385975 La\n0.444682 0.703200 0.888538 La\n0.945900 0.203037 0.387134 La\n0.942614 0.205669 0.888927 La\n0.943976 0.703694 0.387862 La\n0.943963 0.702916 0.888994 La\n0.299568 0.568861 0.108552 Sm\n0.802776 0.066741 0.109392 Sm\n0.693284 0.433179 0.891845 Sm\n0.053897 0.792525 0.110170 Sm\n0.004006 0.997927 0.497982 Co\n0.255485 0.251347 0.001442 Co\n0.255443 0.250156 0.499681 Co\n0.754614 0.250560 0.499912 Co\n0.105414 0.093931 0.250375 Co\n0.109088 0.097937 0.750980 Co\n0.109265 0.595320 0.248364 Co\n0.108982 0.593389 0.750773 Co\n0.611060 0.095845 0.251624 Co\n0.608580 0.097259 0.750901 Co\n0.604631 0.593990 0.247701 Co\n0.609763 0.594150 0.752166 Co\n0.355587 0.404177 0.245090 Co\n0.358781 0.402927 0.748178 Co\n0.354895 0.903129 0.247738 Co\n0.359160 0.906076 0.750609 Co\n0.857633 0.403821 0.248831 Co\n0.854984 0.403192 0.748991 Co\n0.860610 0.905778 0.250207 Co\n0.859034 0.906243 0.750988 Co\n0.002702 0.999244 0.002208 Cu\n0.001794 0.500797 0.000632 Cu\n0.002887 0.500516 0.499289 Cu\n0.503557 0.000028 0.000928 Cu\n0.503529 0.999038 0.499809 Cu\n0.503233 0.501611 0.001192 Cu\n0.503079 0.500991 0.499926 Cu\n0.252647 0.751005 0.001182 Cu\n0.252985 0.748611 0.498876 Cu\n0.753388 0.249646 0.000350 Cu\n0.753542 0.751009 0.001605 Cu\n0.752148 0.748746 0.499045 Cu\n0.120820 0.119074 0.484307 O\n0.117777 0.118747 0.985924 O\n0.119803 0.620252 0.486555 O\n0.120558 0.623361 0.990936 O\n0.619796 0.119286 0.486541 O\n0.622297 0.120889 0.989472 O\n0.620237 0.620862 0.486707 O\n0.619970 0.617584 0.984162 O\n0.134613 0.384789 0.015990 O\n0.133016 0.380979 0.513074 O\n0.131740 0.878380 0.017417 O\n0.137535 0.879116 0.515754 O\n0.631736 0.378138 0.009720 O\n0.632430 0.380690 0.512602 O\n0.636843 0.883630 0.017136 O\n0.632386 0.878323 0.511811 O\n0.371841 0.114419 0.486173 O\n0.372099 0.114984 0.985594 O\n0.369894 0.616444 0.486603 O\n0.369553 0.616405 0.989315 O\n0.870304 0.115760 0.485042 O\n0.869619 0.114750 0.990386 O\n0.870985 0.616622 0.487220 O\n0.867783 0.613424 0.985400 O\n0.385175 0.390585 0.017472 O\n0.385012 0.384909 0.512816 O\n0.382174 0.884212 0.012423 O\n0.383326 0.882121 0.511218 O\n0.879555 0.383349 0.009485 O\n0.885532 0.385772 0.513894 O\n0.886699 0.886920 0.020474 O\n0.882345 0.882637 0.514560 O\n0.100921 0.117525 0.147846 O\n0.088813 0.107535 0.640103 O\n0.104325 0.616267 0.145145 O\n0.097874 0.614589 0.646613 O\n0.607519 0.114122 0.147772 O\n0.595517 0.114769 0.645372 O\n0.603302 0.615769 0.145039 O\n0.597910 0.612850 0.646772 O\n0.449527 0.386003 0.351017 O\n0.459324 0.386490 0.852806 O\n0.446940 0.885087 0.353153 O\n0.453597 0.885311 0.855006 O\n0.951405 0.385382 0.353855 O\n0.954269 0.386230 0.853763 O\n0.950363 0.893732 0.360824 O\n0.951204 0.885415 0.855686 O\n0.338629 0.279813 0.136488 O\n0.335686 0.282628 0.636935 O\n0.346855 0.780212 0.143444 O\n0.348008 0.783169 0.645428 O\n0.843295 0.280093 0.143202 O\n0.833880 0.284229 0.637571 O\n0.858870 0.781654 0.146956 O\n0.845464 0.782635 0.645757 O\n0.197915 0.214538 0.361074 O\n0.201580 0.218374 0.862153 O\n0.200256 0.718023 0.354670 O\n0.200808 0.716109 0.856844 O\n0.697462 0.217823 0.362119 O\n0.700206 0.220089 0.856879 O\n0.699320 0.715388 0.354072 O\n0.702574 0.719319 0.857203 O\n0.420810 0.070896 0.249512 O\n0.418142 0.073698 0.749656 O\n0.413546 0.570374 0.242920 O\n0.419347 0.570653 0.749995 O\n0.914178 0.071787 0.245242 O\n0.920268 0.073816 0.750090 O\n0.920899 0.571185 0.249725 O\n0.919865 0.569475 0.750441 O\n0.169354 0.427848 0.250031 O\n0.170425 0.424975 0.750215 O\n0.164061 0.924476 0.244497 O\n0.170710 0.931834 0.751133 O\n0.668625 0.427693 0.249818 O\n0.669930 0.427668 0.755920 O\n0.671892 0.928548 0.250644 O\n0.670130 0.930675 0.750674 O\n","nsites":144,"nelements":5,"elements":["La","Sm","Co","Cu","O"],"chemical_system":"Co-Cu-La-O-Sm","density":6.4638339803917715,"density_atomic":0.07268398999593106,"volume":1981.1790740720382,"volume_molar":8.285374482519641,"formula_full":"La28 Sm4 Co20 Cu12 O80","formula_reduced":"La7SmCo5Cu3O20","formula_anonymous":"AB3C5D7E20","energy":-1081.23776468,"energy_per_atom":-7.508595588055556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-993.51776468,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.1767131,"is_theoretical":true,"updated_at":"2021-11-28T01:36:41.279000Z","spacegroup":1},{"id":"mp-1076159","created_at":"2022-09-04T14:43:12.148959Z","structure_string":"Sr28 Ca4 Fe16 Co16 O80\n1.0\n-0.029044 -0.007094 10.867659\n11.305967 0.005591 -0.030129\n-5.630787 16.034688 -5.428072\nSr Ca Fe Co O\n28 4 16 16 80\ndirect\n0.306165 0.063440 0.610381 Sr\n0.309261 0.565222 0.609826 Sr\n0.808664 0.064528 0.610134 Sr\n0.806294 0.563600 0.108433 Sr\n0.806863 0.563761 0.610552 Sr\n0.198107 0.434130 0.388499 Sr\n0.197474 0.437872 0.893351 Sr\n0.195380 0.935423 0.387444 Sr\n0.201084 0.936189 0.892946 Sr\n0.695973 0.434431 0.389410 Sr\n0.699574 0.438007 0.893813 Sr\n0.696800 0.935735 0.388479 Sr\n0.699822 0.938824 0.893130 Sr\n0.055647 0.295712 0.109845 Sr\n0.055415 0.294989 0.609996 Sr\n0.059514 0.797066 0.609732 Sr\n0.557067 0.295191 0.108836 Sr\n0.558932 0.298121 0.609632 Sr\n0.558449 0.796298 0.108896 Sr\n0.555776 0.795106 0.609736 Sr\n0.446937 0.202619 0.385894 Sr\n0.449418 0.206362 0.893659 Sr\n0.444129 0.701937 0.386881 Sr\n0.450240 0.707497 0.893035 Sr\n0.943379 0.199459 0.387028 Sr\n0.948461 0.205000 0.893500 Sr\n0.947747 0.704814 0.388080 Sr\n0.950311 0.703919 0.892802 Sr\n0.306759 0.066315 0.105123 Ca\n0.301721 0.565296 0.105752 Ca\n0.798865 0.069127 0.105468 Ca\n0.054984 0.784253 0.106272 Ca\n0.103671 0.085405 0.244519 Fe\n0.108531 0.091654 0.751525 Fe\n0.109737 0.592298 0.248659 Fe\n0.108618 0.591269 0.750131 Fe\n0.604029 0.088654 0.246073 Fe\n0.608382 0.090769 0.749693 Fe\n0.603892 0.590323 0.247613 Fe\n0.609458 0.592287 0.751670 Fe\n0.356574 0.407613 0.246907 Fe\n0.357689 0.409549 0.750579 Fe\n0.350644 0.906956 0.245290 Fe\n0.358904 0.909730 0.751244 Fe\n0.857979 0.406898 0.250378 Fe\n0.858620 0.409018 0.751411 Fe\n0.857618 0.911073 0.246366 Fe\n0.858671 0.908084 0.750696 Fe\n0.009279 0.005273 0.009918 Co\n0.004580 0.000020 0.499443 Co\n0.007279 0.501280 0.004025 Co\n0.004496 0.499178 0.498974 Co\n0.508739 0.003159 0.004384 Co\n0.504265 0.001214 0.500196 Co\n0.506107 0.502352 0.003253 Co\n0.504465 0.499870 0.498971 Co\n0.257681 0.252849 0.004324 Co\n0.254867 0.249335 0.500306 Co\n0.259071 0.752781 0.007658 Co\n0.254029 0.749439 0.498381 Co\n0.756044 0.251220 0.002613 Co\n0.753742 0.249427 0.499458 Co\n0.759068 0.753047 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22.138129\nCu Mo Br O\n12 32 8 92\ndirect\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.970378 0.020040 0.095967 Cu\n0.029622 0.979960 0.595967 Cu\n0.970378 0.479960 0.904033 Cu\n0.029622 0.520040 0.404033 Cu\n0.029622 0.979960 0.904033 Cu\n0.970378 0.020040 0.404033 Cu\n0.029622 0.520040 0.095967 Cu\n0.970378 0.479960 0.595967 Cu\n0.933968 0.824899 0.250000 Mo\n0.066032 0.175101 0.750000 Mo\n0.933968 0.675101 0.750000 Mo\n0.066032 0.324899 0.250000 Mo\n0.086525 0.960443 0.250000 Mo\n0.913475 0.039557 0.750000 Mo\n0.086525 0.539557 0.750000 Mo\n0.913475 0.460443 0.250000 Mo\n0.069896 0.870654 0.105205 Mo\n0.930104 0.129346 0.605205 Mo\n0.069896 0.629346 0.894795 Mo\n0.930104 0.370654 0.394795 Mo\n0.930104 0.129346 0.894795 Mo\n0.069896 0.870654 0.394795 Mo\n0.930104 0.370654 0.105205 Mo\n0.069896 0.629346 0.605205 Mo\n0.074577 0.714469 0.161365 Mo\n0.925423 0.285531 0.661365 Mo\n0.074577 0.785531 0.838635 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