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0.340796 S\n0.875643 0.613015 0.659204 S\n0.410098 0.913883 0.622254 I\n0.910098 0.086117 0.377746 I\n0.910098 0.586117 0.122254 I\n0.410098 0.413883 0.877746 I\n","nsites":16,"nelements":4,"elements":["Cu","Hg","S","I"],"chemical_system":"Cu-Hg-I-S","density":6.463515296809632,"density_atomic":0.03679857784419772,"volume":434.7994117528873,"volume_molar":16.365145374631783,"formula_full":"Cu4 Hg4 S4 I4","formula_reduced":"CuHgSI","formula_anonymous":"ABCD","energy":-47.05188029,"energy_per_atom":-2.940742518125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-43.52388029,"band_gap":0.4529000000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001661,"is_theoretical":false,"updated_at":"2021-11-28T01:35:48.116000Z","spacegroup":33}]}