After implementing GA, a large number of metastable structures was successfully obtained in the database. Some of them exhibited energy levels comparable to that of the most stable structure within the same compositions. The analysis of these structures would provide valuable insight into the distributions of key parameters, including the coordination number of surface Mg 2+ cations, the adsorption mode of ID, and the stereo-electronic environments of Ti species, which would aid our comprehension of how catalyst nanostructures are formed through the coadsorption of TiCl4 and ID.