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0.782501 0.397411 Ba\n0.089662 0.524518 0.751915 Ba\n0.354433 0.979303 0.874728 Ba\n0.117375 0.371685 0.902458 Ba\n0.104434 0.125364 0.979449 Ba\n0.143662 0.893663 0.250000 Ba\n0.145916 0.625364 0.520931 Ba\n0.411476 0.748868 0.974566 Ba\n0.469227 0.871685 0.754310 Ba\n0.355669 0.875116 0.478305 Ba\n0.356275 0.606275 0.750000 Ba\n0.225081 0.974636 0.061983 Ba\n0.272602 0.337746 0.748085 Ba\n0.226867 0.751281 0.162775 Ba\n0.104575 0.479303 0.124870 Ba\n0.274301 0.436910 0.525434 Ba\n0.144696 0.021941 0.625059 Ba\n0.604434 0.624985 0.979069 Ba\n0.088505 0.064091 0.337225 Ba\n0.117599 0.245547 0.214568 Ba\n0.589662 0.837746 0.565144 Ba\n0.617375 0.714917 0.745690 Ba\n0.356975 0.251818 0.607409 Ba\n0.396882 0.521941 0.377245 Ba\n0.530979 0.903031 0.285432 Ba\n0.617599 0.403031 0.872052 Ba\n0.385372 0.603168 0.128092 Ba\n0.475076 0.103168 0.717796 Ba\n0.604575 0.479705 0.625272 Ba\n0.644409 0.751818 0.394843 Ba\n0.385090 0.282501 0.257437 Ba\n0.412653 0.163098 0.438017 Ba\n0.885372 0.757279 0.782204 Ba\n0.911476 0.936910 0.662609 Ba\n0.396811 0.375116 0.019447 Ba\n0.854433 0.979705 0.375130 Ba\n0.726867 0.564091 0.475586 Ba\n0.896882 0.519637 0.874941 Ba\n0.774301 0.248868 0.837391 Ba\n0.725081 0.663098 0.250445 Ba\n0.772602 0.024518 0.934856 Ba\n0.643663 0.393663 0.250000 Ba\n0.645916 0.124985 0.520551 Ba\n0.525064 0.127653 0.242563 Ba\n0.588505 0.251281 0.024414 Ba\n0.855669 0.377364 0.480553 Ba\n0.856275 0.106275 0.750000 Ba\n0.896811 0.877364 0.021695 Ba\n0.885090 0.627653 0.102589 Ba\n0.644696 0.019637 0.122755 Ba\n0.912653 0.474636 0.249555 Ba\n0.969227 0.214917 0.597542 Ba\n0.975076 0.257279 0.371908 Ba\n0.856975 0.249566 0.105157 Ba\n0.250012 0.125288 0.874836 Mn\n0.250452 0.625288 0.375276 Mn\n0.750012 0.875176 0.124724 Mn\n0.750452 0.375176 0.625164 Mn\n0.121742 0.935980 0.819511 Sb\n0.157821 0.585739 0.979290 Sb\n0.249995 0.743504 0.756395 Sb\n0.250087 0.881947 0.618141 Sb\n0.106652 0.427992 0.585438 Sb\n0.115691 0.180351 0.801219 Sb\n0.007748 0.753827 0.003831 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0.870918 0.947674 O\n0.749374 0.878456 0.947674 O\n0.129082 0.250626 0.947674 O\n0.250626 0.129082 0.447674 O\n0.870918 0.121544 0.447674 O\n0.878456 0.749374 0.447674 O\n","nsites":36,"nelements":4,"elements":["Tl","Mo","Se","O"],"chemical_system":"Mo-O-Se-Tl","density":5.59105595179007,"density_atomic":0.06263954388899538,"volume":574.7168284589719,"volume_molar":9.613960105890841,"formula_full":"Tl4 Mo6 Se2 O24","formula_reduced":"Tl2Mo3SeO12","formula_anonymous":"AB2C3D12","energy":-262.44288316,"energy_per_atom":-7.290080087777778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-226.74288316,"band_gap":2.3865,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0006146,"is_theoretical":false,"updated_at":"2021-11-28T01:36:16.137000Z","spacegroup":159}]}