The light/impact sensitive orientations of energetic material dihydroxyl ammonium 5,5 '-bistetrazole-1,1 '-diolate (TKX-50) from first-principles calculations

•Electronic, phonon and mechanical properties of TKX-50 have been calculated.•Optically sensitive orientations appear in [1 0 0] and [0 1 0] directions.•The direction [1 1 0] is a sensitive orientation for TKX-50 under impact.