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0.750000 Mg\n0.669481 0.750000 0.750000 Tl\n0.332131 0.250000 0.250000 Tl\n0.822410 0.334024 0.981636 Pb\n0.354924 0.194679 0.613340 Pb\n0.176524 0.665424 0.018536 Pb\n0.645025 0.386358 0.694304 Pb\n0.645025 0.113642 0.805696 Pb\n0.645025 0.805696 0.386358 Pb\n0.176524 0.834576 0.481464 Pb\n0.822410 0.981636 0.165976 Pb\n0.354924 0.613340 0.305321 Pb\n0.176524 0.481464 0.665424 Pb\n0.822410 0.165976 0.518364 Pb\n0.354924 0.886660 0.194679 Pb\n0.354924 0.305321 0.886660 Pb\n0.176524 0.018536 0.834576 Pb\n0.645025 0.694304 0.113642 Pb\n0.822410 0.518364 0.334024 Pb\n0.884797 0.867821 0.962992 Br\n0.113875 0.132967 0.037970 Br\n0.113875 0.462030 0.132967 Br\n0.599349 0.432014 0.130027 Br\n0.403208 0.567468 0.870494 Br\n0.403208 0.629506 0.567468 Br\n0.113875 0.367033 0.462030 Br\n0.113875 0.037970 0.367033 Br\n0.599349 0.067986 0.369973 Br\n0.000287 0.750000 0.250000 Br\n0.884797 0.962992 0.632179 Br\n0.403208 0.932532 0.629506 Br\n0.884797 0.537008 0.867821 Br\n0.599349 0.369973 0.432014 Br\n0.403208 0.870494 0.932532 Br\n0.884797 0.632179 0.537008 Br\n0.599349 0.130027 0.067986 Br\n0.000287 0.250000 0.750000 Br\n0.627857 0.204013 0.641794 O\n0.372007 0.141696 0.795912 O\n0.372007 0.704088 0.141696 O\n0.627857 0.641794 0.295987 O\n0.627857 0.858206 0.204013 O\n0.372007 0.358304 0.704088 O\n0.627857 0.295987 0.858206 O\n0.372007 0.795912 0.358304 O\n","nsites":45,"nelements":5,"elements":["Mg","Tl","Pb","Br","O"],"chemical_system":"Br-Mg-O-Pb-Tl","density":6.57040188712705,"density_atomic":0.033503468377115146,"volume":1343.1445214411792,"volume_molar":17.974678598092485,"formula_full":"Mg1 Tl2 Pb16 Br18 O8","formula_reduced":"MgTl2Pb16(Br9O4)2","formula_anonymous":"AB2C8D16E18","energy":-185.47689827,"energy_per_atom":-4.121708850444445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-179.98089827,"band_gap":1.3271000000000002,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:49.759000Z","spacegroup":75}]}