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O\n0.468363 0.431045 0.830197 O\n0.531637 0.931045 0.830197 O\n0.968363 0.431045 0.669803 O\n0.968363 0.068955 0.330197 O\n0.531637 0.568955 0.169803 O\n0.600043 0.900487 0.186664 O\n0.899957 0.400487 0.313336 O\n0.899957 0.099513 0.686664 O\n0.600043 0.599513 0.813336 O\n0.399957 0.099513 0.813336 O\n0.100043 0.599513 0.686664 O\n0.100043 0.900487 0.313336 O\n0.399957 0.400487 0.186664 O\n0.664365 0.710419 0.299395 O\n0.835635 0.210419 0.200605 O\n0.835635 0.289581 0.799395 O\n0.664365 0.789581 0.700605 O\n0.335635 0.289581 0.700605 O\n0.164365 0.789581 0.799395 O\n0.164365 0.710419 0.200605 O\n0.335635 0.210419 0.299395 O\n0.669450 0.883039 0.320558 O\n0.830550 0.383039 0.179442 O\n0.830550 0.116961 0.820558 O\n0.669450 0.616961 0.679442 O\n0.330550 0.116961 0.679442 O\n0.169450 0.616961 0.820558 O\n0.169450 0.883039 0.179442 O\n0.330550 0.383039 0.320558 O\n0.421397 0.224047 0.182876 O\n0.078603 0.724047 0.317124 O\n0.078603 0.775953 0.682876 O\n0.421397 0.275953 0.817124 O\n0.578603 0.775953 0.817124 O\n0.921397 0.275953 0.682876 O\n0.921397 0.224047 0.317124 O\n0.578603 0.724047 0.182876 O\n0.881101 0.813386 0.230091 O\n0.618899 0.313386 0.269909 O\n0.618899 0.186614 0.730091 O\n0.881101 0.686614 0.769909 O\n0.118899 0.186614 0.769909 O\n0.381101 0.686614 0.730091 O\n0.381101 0.813386 0.269909 O\n0.118899 0.313386 0.230091 O\n0.135946 0.116830 0.216636 O\n0.364054 0.616830 0.283364 O\n0.364054 0.883170 0.716636 O\n0.135946 0.383170 0.783364 O\n0.864054 0.883170 0.783364 O\n0.635946 0.383170 0.716636 O\n0.635946 0.116830 0.283364 O\n0.864054 0.616830 0.216636 O\n0.650563 0.259278 0.076314 O\n0.849437 0.759278 0.423686 O\n0.849437 0.740722 0.576314 O\n0.650563 0.240722 0.923686 O\n0.349437 0.740722 0.923686 O\n0.150563 0.240722 0.576314 O\n0.150563 0.259278 0.423686 O\n0.349437 0.759278 0.076314 O\n0.357186 0.170524 0.050574 O\n0.142814 0.670524 0.449426 O\n0.142814 0.829476 0.550574 O\n0.357186 0.329476 0.949426 O\n0.642814 0.829476 0.949426 O\n0.857186 0.329476 0.550574 O\n0.857186 0.170524 0.449426 O\n0.642814 0.670524 0.050574 O\n0.041718 0.384332 0.924182 O\n0.458282 0.884332 0.575818 O\n0.458282 0.615668 0.424182 O\n0.041718 0.115668 0.075818 O\n0.958282 0.615668 0.075818 O\n0.541718 0.115668 0.424182 O\n0.541718 0.384332 0.575818 O\n0.958282 0.884332 0.924182 O\n0.011210 0.188536 0.060203 O\n0.488790 0.688536 0.439797 O\n0.488790 0.811464 0.560203 O\n0.011210 0.311464 0.939797 O\n0.988790 0.811464 0.939797 O\n0.511210 0.311464 0.560203 O\n0.511210 0.188536 0.439797 O\n0.988790 0.688536 0.060203 O\n","nsites":160,"nelements":3,"elements":["Ba","Mo","O"],"chemical_system":"Ba-Mo-O","density":3.9290190845599446,"density_atomic":0.06217787397381899,"volume":2573.2626378857954,"volume_molar":9.68534363612323,"formula_full":"Ba8 Mo32 O120","formula_reduced":"BaMo4O15","formula_anonymous":"AB4C15","energy":-1208.26126986,"energy_per_atom":-7.551632936625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1086.47726986,"band_gap":1.2307,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0066679,"is_theoretical":true,"updated_at":"2021-11-28T01:38:12.888000Z","spacegroup":60},{"id":"mp-1247602","created_at":"2022-09-04T14:43:18.400453Z","structure_string":"Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 O\n0.853695 0.269097 0.141666 O\n0.854546 0.270016 0.646314 O\n0.853748 0.770617 0.146688 O\n0.854022 0.770555 0.647090 O\n0.358088 0.487040 0.142693 O\n0.353880 0.481139 0.647522 O\n0.358146 0.980013 0.145568 O\n0.354090 0.979080 0.648200 O\n0.854334 0.479851 0.146434 O\n0.854013 0.479511 0.647053 O\n0.852984 0.980356 0.142046 O\n0.854499 0.979918 0.646313 O\n0.142184 0.011797 0.360496 O\n0.142941 0.017529 0.852500 O\n0.144618 0.522284 0.355114 O\n0.145587 0.521654 0.851737 O\n0.645870 0.019895 0.353609 O\n0.646631 0.020580 0.852364 O\n0.646320 0.521079 0.354330 O\n0.645109 0.519903 0.853928 O\n0.398992 0.018097 0.399213 O\n0.396757 0.018331 0.892080 O\n0.395307 0.520010 0.396717 O\n0.394764 0.522607 0.893594 O\n0.886274 0.014018 0.391652 O\n0.895660 0.018839 0.897829 O\n0.895372 0.521649 0.397569 O\n0.896121 0.520494 0.896974 O\n0.102164 0.482204 0.101768 O\n0.103378 0.480070 0.603682 O\n0.106742 0.981123 0.105928 O\n0.105177 0.978231 0.605312 O\n0.610074 0.484608 0.108775 O\n0.604380 0.480719 0.601990 O\n0.603258 0.978870 0.102008 O\n0.603671 0.979185 0.603005 O\n0.001109 0.378717 0.285127 O\n0.009884 0.375457 0.789260 O\n0.007343 0.871205 0.285161 O\n0.010156 0.874509 0.789555 O\n0.509620 0.375623 0.287707 O\n0.510670 0.375146 0.779009 O\n0.511240 0.874422 0.290373 O\n0.510522 0.874880 0.789635 O\n0.498137 0.123648 0.212055 O\n0.490865 0.124508 0.709361 O\n0.490446 0.626499 0.211652 O\n0.490302 0.625429 0.709538 O\n0.993020 0.124598 0.217829 O\n0.988026 0.124916 0.720185 O\n0.988991 0.625373 0.209980 O\n0.989362 0.625068 0.710340 O\n0.240406 0.124196 0.025246 O\n0.247189 0.124683 0.538373 O\n0.238928 0.625991 0.039223 O\n0.240042 0.625352 0.540243 O\n0.741247 0.124204 0.038398 O\n0.740780 0.124788 0.540336 O\n0.740541 0.625842 0.039030 O\n0.739708 0.625187 0.539918 O\n0.261259 0.375879 0.471095 O\n0.252715 0.377881 0.964686 O\n0.261241 0.874069 0.461072 O\n0.258674 0.872275 0.962948 O\n0.759321 0.375913 0.461948 O\n0.757806 0.375469 0.961017 O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n","nsites":160,"nelements":5,"elements":["Sr","Ca","Ti","Mn","O"],"chemical_system":"Ca-Mn-O-Sr-Ti","density":4.424887277266685,"density_atomic":0.08998019036918718,"volume":1778.169165274298,"volume_molar":6.692740630233454,"formula_full":"Sr4 Ca28 Ti4 Mn28 O96","formula_reduced":"SrCa7TiMn7O24","formula_anonymous":"ABC7D7E24","energy":-1244.23106492,"energy_per_atom":-7.776444155750001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1131.57506492,"band_gap":0.3636999999999997,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":84.0000051,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.420000Z","spacegroup":1},{"id":"mp-1101036","created_at":"2022-09-04T14:48:08.142689Z","structure_string":"Tl90 Sb10 Te60\n1.0\n7.793327 -0.032717 -4.432237\n-2.490477 7.385100 -4.432370\n1.218186 1.687365 92.629826\nTl Sb Te\n90 10 60\ndirect\n0.007142 0.513110 0.931508 Tl\n0.196771 0.991777 0.968397 Tl\n0.487373 0.692369 0.968429 Tl\n0.307871 0.801916 0.931493 Tl\n0.009481 0.511326 0.831416 Tl\n0.199015 0.992354 0.868643 Tl\n0.692434 0.196859 0.968424 Tl\n0.513012 0.307906 0.931496 Tl\n0.502239 0.502234 0.900436 Tl\n0.487502 0.694197 0.868655 Tl\n0.304653 0.802836 0.831410 Tl\n0.802005 0.007092 0.931508 Tl\n0.991815 0.487188 0.968405 Tl\n0.008417 0.512183 0.731470 Tl\n0.196784 0.990830 0.768501 Tl\n0.694212 0.199062 0.868655 Tl\n0.511244 0.304675 0.831414 Tl\n0.498455 0.498445 0.799688 Tl\n0.488330 0.694221 0.768505 Tl\n0.306155 0.802506 0.731458 Tl\n0.802830 0.009472 0.831416 Tl\n0.992293 0.487378 0.868642 Tl\n0.008902 0.511838 0.631454 Tl\n0.197672 0.991468 0.668570 Tl\n0.694236 0.196772 0.768508 Tl\n0.512068 0.306185 0.731459 Tl\n0.500730 0.500731 0.700156 Tl\n0.488099 0.694227 0.668569 Tl\n0.305520 0.802666 0.631435 Tl\n0.802538 0.008385 0.731469 Tl\n0.990800 0.488238 0.768501 Tl\n0.008844 0.511953 0.531474 Tl\n0.197291 0.991296 0.568534 Tl\n0.694268 0.197695 0.668577 Tl\n0.511691 0.305571 0.631441 Tl\n0.499553 0.499557 0.599917 Tl\n0.488156 0.694097 0.568537 Tl\n0.305843 0.802690 0.531454 Tl\n0.802683 0.008792 0.631447 Tl\n0.991365 0.488036 0.668567 Tl\n0.008635 0.511964 0.431433 Tl\n0.197317 0.991208 0.468553 Tl\n0.694158 0.197310 0.568546 Tl\n0.511844 0.305903 0.531463 Tl\n0.500447 0.500443 0.500083 Tl\n0.488309 0.694429 0.468559 Tl\n0.305732 0.802305 0.431423 Tl\n0.802709 0.008704 0.531466 Tl\n0.991156 0.488047 0.568526 Tl\n0.009200 0.511762 0.331499 Tl\n0.197462 0.991615 0.368531 Tl\n0.694480 0.197334 0.468565 Tl\n0.511901 0.305773 0.431431 Tl\n0.499270 0.499269 0.399844 Tl\n0.487932 0.693815 0.368541 Tl\n0.305764 0.803228 0.331492 Tl\n0.802328 0.008532 0.431430 Tl\n0.991098 0.488162 0.468546 Tl\n0.007707 0.512622 0.231358 Tl\n0.197170 0.990528 0.268584 Tl\n0.693845 0.197493 0.368542 Tl\n0.511670 0.305780 0.331495 Tl\n0.501545 0.501555 0.300312 Tl\n0.488756 0.695325 0.268586 Tl\n0.305788 0.800938 0.231345 Tl\n0.803216 0.009170 0.331499 Tl\n0.991583 0.487817 0.368530 Tl\n0.008185 0.512812 0.131595 Tl\n0.197995 0.992908 0.168492 Tl\n0.695347 0.197164 0.268591 Tl\n0.512498 0.305803 0.231345 Tl\n0.003468 0.003484 0.100691 Tl\n0.497761 0.497766 0.199564 Tl\n0.486988 0.692094 0.168504 Tl\n0.307566 0.803141 0.131576 Tl\n0.800985 0.007646 0.231357 Tl\n0.990518 0.488674 0.268584 Tl\n0.007811 0.513547 0.031314 Tl\n0.200275 0.992125 0.068674 Tl\n0.692129 0.198084 0.168507 Tl\n0.512627 0.307631 0.131571 Tl\n0.996532 0.996516 0.999309 Tl\n0.486706 0.694854 0.068718 Tl\n0.305129 0.799584 0.031291 Tl\n0.803229 0.008223 0.131603 Tl\n0.992858 0.486890 0.168492 Tl\n0.694871 0.200416 0.068709 Tl\n0.513295 0.305146 0.031282 Tl\n0.799725 0.007875 0.031326 Tl\n0.992189 0.486453 0.068686 Tl\n0.995613 0.995623 0.899108 Sb\n0.508551 0.508590 0.001727 Sb\n0.002291 0.002288 0.800454 Sb\n0.998765 0.998782 0.699752 Sb\n0.000700 0.000701 0.600139 Sb\n0.001235 0.001218 0.400248 Sb\n0.997709 0.997712 0.299546 Sb\n0.999300 0.999298 0.499861 Sb\n0.004387 0.004377 0.200892 Sb\n0.491449 0.491410 0.098273 Sb\n0.246394 0.246287 0.949285 Te\n0.148568 0.318858 0.899905 Te\n0.318831 0.850599 0.899912 Te\n0.230693 0.230599 0.846116 Te\n0.752292 0.752342 0.950443 Te\n0.149200 0.320173 0.800043 Te\n0.680107 0.148508 0.899884 Te\n0.320302 0.851284 0.800055 Te\n0.850533 0.680234 0.899899 Te\n0.236331 0.236156 0.747231 Te\n0.770342 0.770408 0.854083 Te\n0.148666 0.319461 0.699985 Te\n0.680093 0.149155 0.800026 Te\n0.319574 0.851131 0.699997 Te\n0.851250 0.680235 0.800038 Te\n0.233396 0.233231 0.646649 Te\n0.763078 0.763283 0.752655 Te\n0.148894 0.319830 0.600011 Te\n0.680287 0.148648 0.699970 Te\n0.319827 0.851182 0.600011 Te\n0.851021 0.680323 0.699977 Te\n0.235157 0.235069 0.547015 Te\n0.766871 0.766998 0.653392 Te\n0.148862 0.319751 0.499995 Te\n0.680294 0.148906 0.600008 Te\n0.319706 0.851094 0.499992 Te\n0.851139 0.680249 0.600005 Te\n0.233129 0.233002 0.446608 Te\n0.764843 0.764931 0.552985 Te\n0.148979 0.319677 0.400023 Te\n0.680173 0.148818 0.499989 Te\n0.319713 0.851352 0.400030 Te\n0.851106 0.680170 0.499989 Te\n0.236922 0.236717 0.347345 Te\n0.766604 0.766769 0.453351 Te\n0.148750 0.319765 0.299962 Te\n0.680426 0.148869 0.400003 Te\n0.319907 0.850845 0.299974 Te\n0.851334 0.680539 0.400015 Te\n0.229659 0.229592 0.245917 Te\n0.763669 0.763844 0.352769 Te\n0.149467 0.319766 0.200101 Te\n0.679698 0.148716 0.299945 Te\n0.319893 0.851492 0.200116 Te\n0.850800 0.679827 0.299957 Te\n0.247708 0.247658 0.149557 Te\n0.769307 0.769401 0.253884 Te\n0.178619 0.349081 0.099686 Te\n0.681169 0.149401 0.200088 Te\n0.349477 0.818513 0.099749 Te\n0.851432 0.681141 0.200095 Te\n0.273697 0.273632 0.054752 Te\n0.753606 0.753713 0.150715 Te\n0.181282 0.351793 0.000222 Te\n0.647975 0.178753 0.099720 Te\n0.352025 0.821247 0.000280 Te\n0.818718 0.648207 0.099778 Te\n0.726302 0.726368 0.045248 Te\n0.650523 0.181487 0.000251 Te\n0.821381 0.650919 0.000314 Te\n","nsites":160,"nelements":3,"elements":["Tl","Sb","Te"],"chemical_system":"Sb-Te-Tl","density":8.322443048216527,"density_atomic":0.029408094607123295,"volume":5440.6789061826685,"volume_molar":20.477833876871788,"formula_full":"Tl90 Sb10 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0.462577 Li\n0.138066 0.704321 0.378660 Li\n0.138066 0.795679 0.878660 Li\n0.708285 0.527703 0.624543 Li\n0.603140 0.438769 0.021348 Li\n0.828421 0.662132 0.227801 Li\n0.328421 0.662132 0.272199 Li\n0.863980 0.422089 0.962577 Li\n0.042448 0.380760 0.126425 Li\n0.691333 0.894075 0.284243 Li\n0.136020 0.922089 0.537423 Li\n0.828421 0.837868 0.727801 Li\n0.171579 0.162132 0.272199 Li\n0.603140 0.061231 0.521348 Li\n0.808667 0.105925 0.784243 Li\n0.191333 0.605925 0.715757 Li\n0.638066 0.795679 0.621340 Li\n0.899150 0.847816 0.877532 Li\n0.291715 0.472297 0.375457 Li\n0.600850 0.347816 0.877532 Li\n0.042448 0.119240 0.626425 Li\n0.208285 0.527703 0.875457 Li\n0.328421 0.837868 0.772199 Li\n0.457552 0.880760 0.126425 Li\n0.100850 0.347816 0.622468 Li\n0.308667 0.105925 0.715757 Li\n0.103140 0.438769 0.478652 Li\n0.399150 0.652184 0.122468 Li\n0.363980 0.077911 0.037423 Li\n0.671579 0.337868 0.727801 Li\n0.396860 0.561231 0.978652 Li\n0.136020 0.577911 0.037423 Li\n0.361934 0.204321 0.378660 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0.254308 Sr\n0.267876 0.124482 0.754191 Sr\n0.267732 0.625497 0.253191 Sr\n0.021872 0.625057 0.994655 Ca\n0.522914 0.124743 0.495576 Ca\n0.522771 0.124829 0.995905 Ca\n0.522302 0.625290 0.496155 Ca\n0.523291 0.625182 0.995600 Ca\n0.478127 0.874943 0.505345 Ca\n0.977086 0.375257 0.004423 Ca\n0.977229 0.375171 0.504095 Ca\n0.977698 0.874710 0.003845 Ca\n0.976709 0.874818 0.504400 Ca\n0.226343 0.874671 0.744466 Ca\n0.729987 0.374963 0.246495 Ca\n0.729794 0.374998 0.746191 Ca\n0.729627 0.875022 0.246944 Ca\n0.728264 0.875033 0.745156 Ca\n0.273656 0.625329 0.755535 Ca\n0.770013 0.125037 0.253505 Ca\n0.770206 0.125002 0.753808 Ca\n0.770373 0.624978 0.253056 Ca\n0.771736 0.624967 0.754845 Ca\n0.997157 0.998227 0.250947 Mn\n0.997997 0.997683 0.751052 Mn\n0.996996 0.499372 0.248941 Mn\n0.998868 0.500321 0.751537 Mn\n0.503004 0.000628 0.251059 Mn\n0.501132 0.999679 0.748463 Mn\n0.502843 0.501773 0.249053 Mn\n0.502003 0.502317 0.748948 Mn\n0.250281 0.999188 0.998391 Mn\n0.250614 0.998589 0.501222 Mn\n0.249386 0.501411 0.998778 Mn\n0.249719 0.500812 0.501609 Mn\n0.749839 0.999567 0.999674 Mn\n0.748390 0.998995 0.499563 Mn\n0.751610 0.501005 0.000437 Mn\n0.750161 0.500433 0.500326 Mn\n0.249901 0.250041 0.999866 Mn\n0.250099 0.249959 0.500134 Mn\n0.249704 0.749409 0.996942 Mn\n0.250296 0.750591 0.503058 Mn\n0.750128 0.250167 0.999926 Mn\n0.749872 0.249833 0.500074 Mn\n0.751422 0.749355 0.000191 Mn\n0.748578 0.750645 0.499809 Mn\n0.997172 0.251560 0.250850 Mn\n0.997352 0.251769 0.750997 Mn\n0.997087 0.750766 0.249009 Mn\n0.999553 0.750191 0.751545 Mn\n0.502828 0.248440 0.249150 Mn\n0.502648 0.248231 0.749003 Mn\n0.502913 0.749234 0.250991 Mn\n0.500447 0.749809 0.748455 Mn\n0.103045 0.268572 0.105382 O\n0.103015 0.268464 0.605545 O\n0.102155 0.767343 0.101957 O\n0.104957 0.771551 0.606446 O\n0.610827 0.265562 0.107523 O\n0.610798 0.265505 0.607626 O\n0.610418 0.766288 0.108177 O\n0.604519 0.769592 0.602500 O\n0.396955 0.231427 0.394619 O\n0.396985 0.231535 0.894456 O\n0.397844 0.732656 0.398043 O\n0.395042 0.728448 0.893555 O\n0.889173 0.234437 0.392475 O\n0.889202 0.234494 0.892375 O\n0.889582 0.733711 0.391824 O\n0.895481 0.730407 0.897501 O\n0.140925 0.235682 0.357640 O\n0.140935 0.235644 0.857429 O\n0.141000 0.735272 0.358559 O\n0.145736 0.730352 0.851849 O\n0.644898 0.230128 0.355509 O\n0.644789 0.230151 0.855462 O\n0.645822 0.729373 0.354673 O\n0.645117 0.730161 0.853950 O\n0.359075 0.264317 0.142360 O\n0.359065 0.264355 0.642571 O\n0.358999 0.764727 0.141441 O\n0.354263 0.769647 0.648152 O\n0.855102 0.269871 0.144491 O\n0.855211 0.269848 0.644538 O\n0.854178 0.770626 0.145327 O\n0.854883 0.769838 0.646051 O\n0.358907 0.486320 0.141627 O\n0.357326 0.487172 0.644410 O\n0.359191 0.984621 0.142231 O\n0.356026 0.978953 0.646254 O\n0.854224 0.479436 0.145263 O\n0.855200 0.480498 0.645626 O\n0.855074 0.980070 0.144562 O\n0.854874 0.979806 0.644928 O\n0.141093 0.013679 0.358373 O\n0.142674 0.012827 0.855591 O\n0.140808 0.515378 0.357769 O\n0.143973 0.521046 0.853747 O\n0.645776 0.020563 0.354737 O\n0.644800 0.019501 0.854373 O\n0.644925 0.519929 0.355438 O\n0.645125 0.520193 0.855073 O\n0.398423 0.016905 0.397434 O\n0.397546 0.019002 0.894942 O\n0.396359 0.519042 0.395243 O\n0.394460 0.520965 0.893155 O\n0.889161 0.015416 0.392611 O\n0.889812 0.014921 0.892153 O\n0.889535 0.516426 0.391716 O\n0.894917 0.520092 0.897724 O\n0.101577 0.483094 0.102567 O\n0.102454 0.480997 0.605059 O\n0.103640 0.980957 0.104758 O\n0.105539 0.979034 0.606846 O\n0.610838 0.484583 0.107389 O\n0.610187 0.485078 0.607847 O\n0.610465 0.983573 0.108285 O\n0.605083 0.979907 0.602277 O\n0.001481 0.375319 0.288009 O\n0.001580 0.376223 0.789477 O\n0.001737 0.874681 0.288244 O\n0.009125 0.873718 0.789090 O\n0.510879 0.375044 0.277194 O\n0.510487 0.375331 0.776975 O\n0.510605 0.874965 0.287024 O\n0.511736 0.874720 0.779395 O\n0.498518 0.124681 0.211992 O\n0.498419 0.123777 0.710523 O\n0.498263 0.625319 0.211757 O\n0.490875 0.626282 0.710911 O\n0.989120 0.124956 0.222807 O\n0.989512 0.124669 0.723025 O\n0.989394 0.625035 0.212977 O\n0.988263 0.625280 0.720606 O\n0.245332 0.124794 0.027836 O\n0.246366 0.124176 0.528513 O\n0.237877 0.625220 0.029227 O\n0.246295 0.625935 0.538299 O\n0.742751 0.124873 0.037222 O\n0.741998 0.124319 0.537820 O\n0.741139 0.625152 0.037990 O\n0.741679 0.625672 0.538335 O\n0.254667 0.375206 0.472164 O\n0.253633 0.375824 0.971487 O\n0.262123 0.874780 0.470774 O\n0.253705 0.874065 0.961702 O\n0.757248 0.375127 0.462778 O\n0.758001 0.375681 0.962180 O\n0.758861 0.874848 0.462010 O\n0.758321 0.874328 0.961666 O\n","nsites":160,"nelements":4,"elements":["Sr","Ca","Mn","O"],"chemical_system":"Ca-Mn-O-Sr","density":4.7506367304119905,"density_atomic":0.08893483995026888,"volume":1799.0699717846207,"volume_molar":6.771407879485134,"formula_full":"Sr12 Ca20 Mn32 O96","formula_reduced":"Sr3Ca5Mn8O24","formula_anonymous":"A3B5C8D24","energy":-1221.9098941,"energy_per_atom":-7.636936838125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1102.5818941,"band_gap":0.1762999999999999,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":96.000012,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.877000Z","spacegroup":2}]}