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{
"id": "mp-1197574",
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{
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{
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{
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"created_at": "2022-09-04T14:45:27.532844Z",
"structure_string": "Ca32 Mn28 Cr4 O84\n1.0\n10.967618 -0.051564 -0.166400\n-0.067344 15.435192 0.015687\n-0.160977 0.013332 10.971595\nCa Mn Cr O\n32 28 4 84\ndirect\n0.997082 0.107415 0.511578 Ca\n0.997671 0.111890 0.007019 Ca\n0.010371 0.623708 0.510977 Ca\n0.016362 0.622156 0.991803 Ca\n0.543170 0.125641 0.477110 Ca\n0.545161 0.128843 0.988128 Ca\n0.528462 0.629239 0.511983 Ca\n0.532440 0.621956 0.973378 Ca\n0.511897 0.386719 0.985193 Ca\n0.495447 0.379896 0.511907 Ca\n0.517453 0.860857 0.981804 Ca\n0.491291 0.868890 0.511424 Ca\n0.964439 0.386366 0.005585 Ca\n0.960460 0.387742 0.502542 Ca\n0.956340 0.880558 0.002047 Ca\n0.968565 0.872538 0.509744 Ca\n0.233217 0.393229 0.251741 Ca\n0.236077 0.403856 0.770218 Ca\n0.229354 0.889244 0.270679 Ca\n0.222025 0.873266 0.734705 Ca\n0.748718 0.379806 0.247659 Ca\n0.732955 0.384052 0.752910 Ca\n0.758990 0.869302 0.254266 Ca\n0.736739 0.867236 0.749004 Ca\n0.226654 0.118777 0.240816 Ca\n0.221546 0.111602 0.734760 Ca\n0.238091 0.625713 0.261627 Ca\n0.265865 0.631181 0.740409 Ca\n0.782053 0.116018 0.255144 Ca\n0.781282 0.122565 0.753277 Ca\n0.782892 0.622158 0.254082 Ca\n0.773121 0.623469 0.757242 Ca\n0.993593 0.993653 0.756374 Mn\n0.001361 0.501324 0.253065 Mn\n0.996820 0.499877 0.754478 Mn\n0.504467 0.984971 0.233185 Mn\n0.507140 0.995595 0.736229 Mn\n0.506038 0.490856 0.244395 Mn\n0.496016 0.501142 0.748777 Mn\n0.239735 0.003348 0.511507 Mn\n0.252600 0.515869 0.012208 Mn\n0.238040 0.496232 0.510094 Mn\n0.742258 0.001320 0.997089 Mn\n0.745695 0.997857 0.496374 Mn\n0.751507 0.503033 0.001401 Mn\n0.744307 0.503019 0.501348 Mn\n0.265689 0.244493 0.447919 Mn\n0.260796 0.756324 0.979084 Mn\n0.248995 0.751889 0.498221 Mn\n0.757015 0.249076 0.003708 Mn\n0.751400 0.250540 0.503537 Mn\n0.753951 0.746154 0.000489 Mn\n0.752744 0.746114 0.504797 Mn\n0.992965 0.256664 0.762402 Mn\n0.998296 0.750961 0.262609 Mn\n0.997700 0.750459 0.750125 Mn\n0.516518 0.253054 0.252259 Mn\n0.509417 0.247514 0.751396 Mn\n0.519166 0.749364 0.261980 Mn\n0.503454 0.747350 0.747403 Mn\n0.995394 0.997109 0.254093 Cr\n0.238270 0.995273 0.016623 Cr\n0.268764 0.232849 0.946664 Cr\n0.992226 0.253043 0.267022 Cr\n0.099640 0.770833 0.608826 O\n0.588663 0.262925 0.095585 O\n0.569656 0.250999 0.586950 O\n0.595681 0.755239 0.107719 O\n0.603198 0.762055 0.600064 O\n0.400893 0.187534 0.342154 O\n0.391138 0.180748 0.857447 O\n0.406547 0.696924 0.360268 O\n0.408094 0.731035 0.895566 O\n0.927291 0.235550 0.413176 O\n0.908792 0.235218 0.920604 O\n0.893929 0.729067 0.407737 O\n0.898410 0.733186 0.900922 O\n0.160154 0.253968 0.283361 O\n0.172884 0.250715 0.810840 O\n0.160490 0.749095 0.337277 O\n0.145350 0.738095 0.850668 O\n0.659802 0.223443 0.344222 O\n0.657241 0.226693 0.856391 O\n0.659215 0.722161 0.352656 O\n0.649281 0.728022 0.854225 O\n0.355200 0.766367 0.641791 O\n0.865793 0.275270 0.153238 O\n0.855422 0.277614 0.652769 O\n0.866308 0.770847 0.141555 O\n0.851407 0.770349 0.647700 O\n0.354120 0.510754 0.166493 O\n0.352475 0.487787 0.643833 O\n0.347480 0.008389 0.166810 O\n0.346526 0.001925 0.658621 O\n0.858248 0.483203 0.146020 O\n0.854521 0.479436 0.645704 O\n0.845369 0.979371 0.142632 O\n0.848833 0.978846 0.647245 O\n0.148193 0.013418 0.361252 O\n0.149475 0.008645 0.862625 O\n0.149126 0.511616 0.357128 O\n0.149117 0.524876 0.862756 O\n0.632422 0.022580 0.342269 O\n0.634995 0.032081 0.851290 O\n0.623765 0.527654 0.362469 O\n0.642111 0.516279 0.856764 O\n0.391358 0.509727 0.905643 O\n0.886785 0.014855 0.393437 O\n0.887037 0.014539 0.895772 O\n0.893244 0.521005 0.389514 O\n0.893024 0.516327 0.897839 O\n0.110961 0.476902 0.107234 O\n0.098523 0.474765 0.618473 O\n0.099327 0.972379 0.109858 O\n0.095634 0.980700 0.618777 O\n0.609801 0.489250 0.105945 O\n0.601092 0.485877 0.611656 O\n0.586337 0.992065 0.080542 O\n0.593747 0.993824 0.582032 O\n0.001728 0.380146 0.294268 O\n0.015502 0.378265 0.799814 O\n0.000857 0.872414 0.294085 O\n0.003088 0.873264 0.794731 O\n0.473103 0.374559 0.293462 O\n0.490176 0.374634 0.774018 O\n0.473063 0.870574 0.291327 O\n0.515344 0.871278 0.773695 O\n0.484935 0.623775 0.719868 O\n0.998199 0.127783 0.217691 O\n0.999200 0.129892 0.724521 O\n0.006614 0.627576 0.213587 O\n0.988839 0.624476 0.718862 O\n0.218586 0.137288 0.030363 O\n0.220673 0.132942 0.529105 O\n0.230361 0.651704 0.055589 O\n0.232632 0.623458 0.525927 O\n0.750388 0.125981 0.044199 O\n0.754615 0.124821 0.536402 O\n0.746980 0.624421 0.038337 O\n0.744331 0.624430 0.545599 O\n0.278304 0.372249 0.472627 O\n0.302446 0.331935 0.016260 O\n0.279863 0.883863 0.474603 O\n0.296646 0.878188 0.994831 O\n0.742403 0.377436 0.461468 O\n0.747553 0.375437 0.969562 O\n0.746729 0.872226 0.463239 O\n0.739893 0.874336 0.965614 O\n",
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"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.910301622496516,
"density_atomic": 0.07970281572616374,
"volume": 1856.8980110876635,
"volume_molar": 7.555744053874291,
"formula_full": "Ca32 Mn28 Cr4 O84",
"formula_reduced": "Ca8Mn7CrO21",
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"energy": -1150.52418456,
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"updated_at": "2021-11-28T01:37:03.514000Z",
"spacegroup": 1
},
{
"id": "mp-1197776",
"created_at": "2022-09-04T14:44:41.361487Z",
"structure_string": "Fe4 Te12 S12 Cl12 O36 F72\n1.0\n16.058292 0.000000 0.000000\n0.000000 9.790239 0.000000\n0.000000 7.107342 17.349139\nFe Te S Cl O F\n4 12 12 12 36 72\ndirect\n0.848644 0.244473 0.258196 Fe\n0.651356 0.244473 0.758196 Fe\n0.151356 0.755527 0.741804 Fe\n0.348644 0.755527 0.241804 Fe\n0.978686 0.296897 0.396021 Te\n0.521314 0.296897 0.896021 Te\n0.021314 0.703103 0.603979 Te\n0.478686 0.703103 0.103979 Te\n0.015374 0.148496 0.164016 Te\n0.484626 0.148496 0.664016 Te\n0.984626 0.851504 0.835984 Te\n0.515375 0.851504 0.335984 Te\n0.858278 0.628617 0.144973 Te\n0.641722 0.628617 0.644973 Te\n0.141722 0.371383 0.855027 Te\n0.358278 0.371383 0.355027 Te\n0.824273 0.882595 0.381816 S\n0.675727 0.882595 0.881816 S\n0.175727 0.117405 0.618184 S\n0.324273 0.117405 0.118184 S\n0.704958 0.228120 0.118228 S\n0.795042 0.228120 0.618228 S\n0.295042 0.771880 0.881772 S\n0.204958 0.771880 0.381772 S\n0.671261 0.300301 0.357484 S\n0.828739 0.300301 0.857484 S\n0.328739 0.699699 0.642516 S\n0.171261 0.699699 0.142516 S\n0.777684 0.701121 0.375339 Cl\n0.722316 0.701121 0.875339 Cl\n0.222316 0.298879 0.624661 Cl\n0.277684 0.298879 0.124661 Cl\n0.700846 0.016381 0.134908 Cl\n0.799154 0.016381 0.634908 Cl\n0.299154 0.983619 0.865092 Cl\n0.200846 0.983619 0.365092 Cl\n0.619007 0.166148 0.453943 Cl\n0.880993 0.166148 0.953943 Cl\n0.380993 0.833852 0.546057 Cl\n0.119007 0.833852 0.046057 Cl\n0.925915 0.199107 0.340400 O\n0.574085 0.199107 0.840400 O\n0.074085 0.800893 0.659600 O\n0.425915 0.800893 0.159600 O\n0.911799 0.219724 0.178150 O\n0.588201 0.219724 0.678150 O\n0.088201 0.780276 0.821850 O\n0.411799 0.780276 0.321850 O\n0.836913 0.451085 0.226509 O\n0.663087 0.451085 0.726509 O\n0.163087 0.548915 0.773491 O\n0.336913 0.548915 0.273491 O\n0.819538 0.999389 0.306088 O\n0.680462 0.999389 0.806088 O\n0.180462 0.000611 0.693912 O\n0.319538 0.000611 0.193912 O\n0.795917 0.903134 0.448739 O\n0.704083 0.903134 0.948739 O\n0.204083 0.096866 0.551261 O\n0.295917 0.096866 0.051261 O\n0.734162 0.243232 0.187800 O\n0.765838 0.243232 0.687800 O\n0.265838 0.756768 0.812200 O\n0.234162 0.756768 0.312200 O\n0.738598 0.312747 0.044875 O\n0.761402 0.312747 0.544875 O\n0.261402 0.687253 0.955125 O\n0.238598 0.687253 0.455125 O\n0.743699 0.227500 0.342880 O\n0.756301 0.227500 0.842880 O\n0.256301 0.772500 0.657120 O\n0.243699 0.772500 0.157120 O\n0.674655 0.446930 0.354589 O\n0.825345 0.446930 0.854589 O\n0.325345 0.553070 0.645411 O\n0.174655 0.553070 0.145411 O\n0.918537 0.835841 0.393687 F\n0.581463 0.835841 0.893687 F\n0.081463 0.164159 0.606313 F\n0.418537 0.164159 0.106313 F\n0.609059 0.261388 0.116628 F\n0.890941 0.261388 0.616628 F\n0.390941 0.738612 0.883372 F\n0.109059 0.738612 0.383372 F\n0.603271 0.293017 0.298476 F\n0.896729 0.293017 0.798476 F\n0.396729 0.706983 0.701524 F\n0.103271 0.706983 0.201524 F\n0.077623 0.190577 0.402880 F\n0.422377 0.190577 0.902880 F\n0.922377 0.809423 0.597120 F\n0.577623 0.809423 0.097120 F\n0.019156 0.450666 0.307628 F\n0.480844 0.450666 0.807628 F\n0.980844 0.549334 0.692372 F\n0.519156 0.549334 0.192372 F\n0.884032 0.409870 0.397935 F\n0.615968 0.409870 0.897935 F\n0.115968 0.590130 0.602065 F\n0.384032 0.590130 0.102065 F\n0.944828 0.151674 0.490496 F\n0.555172 0.151674 0.990496 F\n0.055172 0.848326 0.509504 F\n0.444828 0.848326 0.009504 F\n0.032753 0.391562 0.453692 F\n0.467247 0.391562 0.953692 F\n0.967247 0.608438 0.546308 F\n0.532753 0.608438 0.046308 F\n0.009131 0.977909 0.255334 F\n0.490869 0.977909 0.755334 F\n0.990869 0.022091 0.744666 F\n0.509131 0.022091 0.244666 F\n0.967871 0.042068 0.108777 F\n0.532129 0.042068 0.608777 F\n0.032129 0.957932 0.891223 F\n0.467871 0.957932 0.391223 F\n0.033182 0.306614 0.070070 F\n0.466818 0.306614 0.570070 F\n0.966818 0.693386 0.929930 F\n0.533182 0.693386 0.429930 F\n0.075471 0.247042 0.216422 F\n0.424529 0.247042 0.716422 F\n0.924529 0.752958 0.783578 F\n0.575471 0.752958 0.283578 F\n0.118847 0.072694 0.148027 F\n0.381153 0.072694 0.648027 F\n0.881153 0.927306 0.851973 F\n0.618847 0.927306 0.351973 F\n0.815199 0.563743 0.069783 F\n0.684801 0.563743 0.569783 F\n0.184801 0.436257 0.930217 F\n0.315199 0.436257 0.430217 F\n0.752347 0.701701 0.155665 F\n0.747653 0.701701 0.655665 F\n0.247653 0.298299 0.844335 F\n0.252347 0.298299 0.344335 F\n0.900707 0.714583 0.211727 F\n0.599293 0.714583 0.711727 F\n0.099293 0.285417 0.788273 F\n0.400707 0.285417 0.288273 F\n0.966762 0.574914 0.127416 F\n0.533238 0.574914 0.627416 F\n0.033238 0.425086 0.872584 F\n0.466762 0.425086 0.372584 F\n0.877449 0.811543 0.064186 F\n0.622551 0.811543 0.564186 F\n0.122551 0.188457 0.935814 F\n0.377449 0.188457 0.435814 F\n",
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"elements": [
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"Te",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-Fe-O-S-Te",
"density": 2.74489639937475,
"density_atomic": 0.05426141865296941,
"volume": 2727.5365015157195,
"volume_molar": 11.098384283895685,
"formula_full": "Fe4 Te12 S12 Cl12 O36 F72",
"formula_reduced": "FeTe3S3Cl3(OF2)9",
"formula_anonymous": "AB3C3D3E9F18",
"energy": -751.88857091,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.355000Z",
"spacegroup": 14
},
{
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{
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"created_at": "2022-09-04T14:48:01.619959Z",
"structure_string": "H8 Os16 Pt4 C60 O60\n1.0\n8.975831 0.000000 0.000000\n0.000000 13.465683 0.000000\n0.000000 0.311284 20.511188\nH Os Pt C O\n8 16 4 60 60\ndirect\n0.664183 0.149937 0.187328 H\n0.164183 0.850063 0.312672 H\n0.335817 0.850063 0.812672 H\n0.835817 0.149937 0.687328 H\n0.737076 0.330859 0.198775 H\n0.237076 0.669141 0.301225 H\n0.262924 0.669141 0.801225 H\n0.762924 0.330859 0.698775 H\n0.498939 0.157220 0.132765 Os\n0.998939 0.842780 0.367235 Os\n0.501061 0.842780 0.867235 Os\n0.001061 0.157220 0.632765 Os\n0.600487 0.365297 0.133985 Os\n0.100487 0.634703 0.366015 Os\n0.399513 0.634703 0.866015 Os\n0.899513 0.365297 0.633985 Os\n0.655517 0.238759 0.253022 Os\n0.155517 0.761241 0.246978 Os\n0.344483 0.761241 0.746978 Os\n0.844483 0.238759 0.753022 Os\n0.736090 0.220337 0.041890 Os\n0.236090 0.779663 0.458110 Os\n0.263910 0.779663 0.958110 Os\n0.763910 0.220337 0.541890 Os\n0.372205 0.299090 0.218836 Pt\n0.872205 0.700910 0.281164 Pt\n0.627795 0.700910 0.781164 Pt\n0.127795 0.299090 0.718836 Pt\n0.306284 0.302127 0.307301 C\n0.806284 0.697873 0.192699 C\n0.693716 0.697873 0.692699 C\n0.193716 0.302127 0.807301 C\n0.197387 0.337048 0.170845 C\n0.697387 0.662952 0.329155 C\n0.802613 0.662952 0.829155 C\n0.302613 0.337048 0.670845 C\n0.358749 0.094785 0.191199 C\n0.858749 0.905215 0.308801 C\n0.641251 0.905215 0.808801 C\n0.141251 0.094785 0.691199 C\n0.353805 0.177200 0.065814 C\n0.853805 0.822800 0.434186 C\n0.646195 0.822800 0.934186 C\n0.146195 0.177200 0.565814 C\n0.559536 0.032385 0.100116 C\n0.059536 0.967615 0.399884 C\n0.440464 0.967615 0.899884 C\n0.940464 0.032385 0.600116 C\n0.538545 0.467195 0.192043 C\n0.038545 0.532805 0.307957 C\n0.461455 0.532805 0.807957 C\n0.961455 0.467195 0.692043 C\n0.461406 0.411817 0.070935 C\n0.961406 0.588183 0.429065 C\n0.538594 0.588183 0.929065 C\n0.038594 0.411817 0.570935 C\n0.764051 0.440048 0.099185 C\n0.264051 0.559952 0.400815 C\n0.235949 0.559952 0.900815 C\n0.735949 0.440048 0.599185 C\n0.853975 0.192845 0.271759 C\n0.353975 0.807155 0.228241 C\n0.146025 0.807155 0.728241 C\n0.646025 0.192845 0.771759 C\n0.671982 0.341523 0.315656 C\n0.171982 0.658477 0.184344 C\n0.328018 0.658477 0.684344 C\n0.828018 0.341523 0.815656 C\n0.563598 0.148862 0.313781 C\n0.063598 0.851138 0.186219 C\n0.436402 0.851138 0.686219 C\n0.936402 0.148862 0.813781 C\n0.872892 0.171637 0.108566 C\n0.372892 0.828363 0.391434 C\n0.127108 0.828363 0.891434 C\n0.627108 0.171637 0.608566 C\n0.589568 0.270698 0.979392 C\n0.089568 0.729302 0.520608 C\n0.410432 0.729302 0.020608 C\n0.910432 0.270698 0.479392 C\n0.893684 0.295727 0.002323 C\n0.393684 0.704273 0.497677 C\n0.106316 0.704273 0.997677 C\n0.606316 0.295727 0.502323 C\n0.766942 0.104023 0.992049 C\n0.266942 0.895977 0.507951 C\n0.233058 0.895977 0.007951 C\n0.733058 0.104023 0.492049 C\n0.262834 0.301065 0.360421 O\n0.762834 0.698935 0.139579 O\n0.737166 0.698935 0.639579 O\n0.237166 0.301065 0.860421 O\n0.091228 0.358598 0.142107 O\n0.591228 0.641402 0.357893 O\n0.908772 0.641402 0.857893 O\n0.408772 0.358598 0.642107 O\n0.276566 0.045598 0.221604 O\n0.776566 0.954402 0.278396 O\n0.723434 0.954402 0.778396 O\n0.223434 0.045598 0.721604 O\n0.263399 0.192866 0.026181 O\n0.763399 0.807134 0.473819 O\n0.736601 0.807134 0.973819 O\n0.236601 0.192866 0.526181 O\n0.590545 0.953136 0.082165 O\n0.090545 0.046864 0.417835 O\n0.409455 0.046864 0.917835 O\n0.909455 0.953136 0.582165 O\n0.514059 0.537004 0.223447 O\n0.014059 0.462996 0.276553 O\n0.485941 0.462996 0.776553 O\n0.985941 0.537004 0.723447 O\n0.369031 0.442571 0.036304 O\n0.869031 0.557429 0.463696 O\n0.630969 0.557429 0.963696 O\n0.130969 0.442571 0.536304 O\n0.862010 0.490734 0.082538 O\n0.362010 0.509266 0.417462 O\n0.137990 0.509266 0.917462 O\n0.637990 0.490734 0.582538 O\n0.970666 0.164942 0.288804 O\n0.470666 0.835058 0.211196 O\n0.029334 0.835058 0.711196 O\n0.529334 0.164942 0.788804 O\n0.688346 0.406141 0.351653 O\n0.188346 0.593859 0.148347 O\n0.311654 0.593859 0.648347 O\n0.811654 0.406141 0.851653 O\n0.503379 0.097875 0.351372 O\n0.003379 0.902125 0.148628 O\n0.496621 0.902125 0.648628 O\n0.996621 0.097875 0.851372 O\n0.963423 0.139788 0.143162 O\n0.463423 0.860212 0.356838 O\n0.036577 0.860212 0.856838 O\n0.536577 0.139788 0.643162 O\n0.511224 0.300032 0.938613 O\n0.011224 0.699968 0.561387 O\n0.488776 0.699968 0.061387 O\n0.988776 0.300032 0.438613 O\n0.993180 0.337619 0.978326 O\n0.493180 0.662381 0.521674 O\n0.006820 0.662381 0.021674 O\n0.506820 0.337619 0.478326 O\n0.788119 0.034230 0.960474 O\n0.288119 0.965770 0.539526 O\n0.211881 0.965770 0.039526 O\n0.711881 0.034230 0.460474 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.6924825112159487,
"density_atomic": 0.059699108642817245,
"volume": 2479.0989909998725,
"volume_molar": 10.087488568767032,
"formula_full": "H8 Os16 Pt4 C60 O60",
"formula_reduced": "H2Os4Pt(CO)15",
"formula_anonymous": "AB2C4D15E15",
"energy": -1212.31836716,
"energy_per_atom": -8.191340318648649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1171.09836716,
"band_gap": 1.8919,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.469000Z",
"spacegroup": 14
},
{
"id": "mp-1247614",
"created_at": "2022-09-04T14:47:55.096315Z",
"structure_string": "Ca32 Ti12 Mn20 O84\n1.0\n11.149354 -0.042988 -0.131916\n-0.058359 15.464355 -0.008642\n-0.129132 -0.002747 11.121044\nCa Ti Mn O\n32 12 20 84\ndirect\n0.974567 0.122597 0.531545 Ca\n0.978549 0.118690 0.024092 Ca\n0.996931 0.619556 0.526434 Ca\n0.994594 0.618146 0.001145 Ca\n0.539634 0.120038 0.482290 Ca\n0.540594 0.124215 0.986489 Ca\n0.533533 0.627356 0.513314 Ca\n0.544613 0.621705 0.971851 Ca\n0.509477 0.388763 0.987831 Ca\n0.487281 0.376079 0.523285 Ca\n0.535538 0.857907 0.975220 Ca\n0.489384 0.863586 0.500163 Ca\n0.963507 0.387076 0.007927 Ca\n0.956304 0.386209 0.510049 Ca\n0.956548 0.878404 0.997168 Ca\n0.964953 0.868460 0.515302 Ca\n0.243670 0.390554 0.225419 Ca\n0.233048 0.403292 0.759740 Ca\n0.241291 0.880983 0.275492 Ca\n0.229708 0.863326 0.720199 Ca\n0.745982 0.375405 0.251653 Ca\n0.724628 0.388604 0.762325 Ca\n0.741956 0.861831 0.241585 Ca\n0.717874 0.864893 0.736862 Ca\n0.223451 0.121322 0.217367 Ca\n0.228869 0.115219 0.733074 Ca\n0.244702 0.618370 0.273580 Ca\n0.263200 0.625436 0.718784 Ca\n0.765790 0.121243 0.252064 Ca\n0.765053 0.127342 0.753896 Ca\n0.768524 0.612788 0.256436 Ca\n0.771173 0.625496 0.751981 Ca\n0.988639 0.994918 0.265662 Ti\n0.982772 0.994035 0.757357 Ti\n0.002095 0.498866 0.258852 Ti\n0.241333 0.973373 0.019312 Ti\n0.232649 0.002776 0.507500 Ti\n0.253171 0.521655 0.007037 Ti\n0.263681 0.245054 0.938652 Ti\n0.255515 0.238967 0.440302 Ti\n0.264863 0.743321 0.978960 Ti\n0.988279 0.251933 0.271875 Ti\n0.994319 0.257561 0.777207 Ti\n0.999402 0.746973 0.271662 Ti\n0.994296 0.499262 0.757535 Mn\n0.501296 0.989112 0.223387 Mn\n0.499012 0.999578 0.721636 Mn\n0.504730 0.489702 0.247781 Mn\n0.493292 0.501976 0.750488 Mn\n0.232184 0.488667 0.507192 Mn\n0.741584 0.000649 0.988863 Mn\n0.742592 0.995693 0.487234 Mn\n0.751336 0.502056 0.004600 Mn\n0.738718 0.498176 0.506602 Mn\n0.244999 0.743844 0.491432 Mn\n0.745271 0.250513 0.007794 Mn\n0.742960 0.249866 0.504288 Mn\n0.760214 0.747806 0.998185 Mn\n0.749714 0.747882 0.501228 Mn\n0.000896 0.751673 0.752553 Mn\n0.503742 0.256778 0.260475 Mn\n0.507809 0.247248 0.756582 Mn\n0.514439 0.750580 0.262394 Mn\n0.497768 0.747350 0.742963 Mn\n0.098142 0.769494 0.605179 O\n0.561330 0.258544 0.094201 O\n0.566718 0.247914 0.590869 O\n0.606646 0.764814 0.118809 O\n0.605782 0.763459 0.595701 O\n0.384168 0.185156 0.365849 O\n0.388096 0.184235 0.867385 O\n0.407981 0.694666 0.368155 O\n0.411664 0.733073 0.924432 O\n0.924481 0.240274 0.415845 O\n0.923489 0.239417 0.916955 O\n0.910518 0.728518 0.402071 O\n0.916459 0.738725 0.902172 O\n0.168370 0.252959 0.297343 O\n0.176064 0.255143 0.794210 O\n0.165841 0.749308 0.313268 O\n0.175506 0.741626 0.845699 O\n0.658121 0.228365 0.349273 O\n0.661131 0.232525 0.853986 O\n0.662970 0.723334 0.349361 O\n0.643472 0.732416 0.849234 O\n0.355437 0.758189 0.640164 O\n0.857703 0.264078 0.159240 O\n0.874925 0.265991 0.656760 O\n0.891434 0.777321 0.146790 O\n0.849048 0.774085 0.643677 O\n0.357520 0.512185 0.162810 O\n0.347597 0.489336 0.640418 O\n0.354035 0.028903 0.117111 O\n0.364573 0.043321 0.602902 O\n0.866121 0.481586 0.152232 O\n0.845646 0.477084 0.643362 O\n0.862766 0.978125 0.160821 O\n0.859437 0.978206 0.654866 O\n0.176212 0.017568 0.350433 O\n0.236237 0.994533 0.860290 O\n0.160230 0.492924 0.346364 O\n0.161707 0.527415 0.866193 O\n0.628518 0.029537 0.336882 O\n0.625022 0.040233 0.835164 O\n0.630284 0.521839 0.360841 O\n0.640748 0.516036 0.855670 O\n0.395198 0.516152 0.912619 O\n0.900137 0.017232 0.402153 O\n0.897768 0.014186 0.899520 O\n0.907586 0.516848 0.391237 O\n0.895178 0.511102 0.898794 O\n0.118856 0.476259 0.097946 O\n0.092668 0.473073 0.617714 O\n0.101129 0.989702 0.097592 O\n0.109855 0.988056 0.613184 O\n0.606982 0.494988 0.111793 O\n0.594240 0.485180 0.612803 O\n0.595164 0.983886 0.074872 O\n0.601448 0.979612 0.577468 O\n0.005361 0.372777 0.276412 O\n0.018144 0.376244 0.803254 O\n0.021169 0.879080 0.302093 O\n0.028739 0.882432 0.797420 O\n0.449262 0.379255 0.311551 O\n0.487957 0.376665 0.777414 O\n0.454790 0.869737 0.285756 O\n0.493287 0.873397 0.770748 O\n0.479383 0.623833 0.720848 O\n0.003056 0.126666 0.231568 O\n0.012831 0.122438 0.743078 O\n0.011890 0.625272 0.220494 O\n0.987413 0.623882 0.726673 O\n0.177116 0.176522 0.033145 O\n0.182099 0.158718 0.532746 O\n0.223981 0.641630 0.057947 O\n0.217190 0.614273 0.508482 O\n0.752867 0.124435 0.041005 O\n0.754170 0.124665 0.540020 O\n0.760533 0.624893 0.039202 O\n0.749610 0.624636 0.541991 O\n0.272310 0.347055 0.506542 O\n0.292661 0.353642 0.998146 O\n0.278965 0.889938 0.487143 O\n0.262984 0.854285 0.053662 O\n0.748634 0.374084 0.462267 O\n0.746403 0.375085 0.977242 O\n0.757599 0.870848 0.450239 O\n0.748451 0.876731 0.955690 O\n",
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"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.7240645703296624,
"density_atomic": 0.07719705018260256,
"volume": 1917.1717008605838,
"volume_molar": 7.800998543020978,
"formula_full": "Ca32 Ti12 Mn20 O84",
"formula_reduced": "Ca8Ti3Mn5O21",
"formula_anonymous": "A3B5C8D21",
"energy": -1191.93625345,
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"total_magnetization": 84.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.352000Z",
"spacegroup": 1
}
]
}