Data underlying the publication: Global optimization of extraframework ensembles in zeolites: on the structure of extra-framework aluminum species in MOR and MFI zeolites.

This dataset contains detailed information on the structures studied in the following paper: "Global optimization of extraframework ensembles in zeolites: on the structure of extra-framework aluminium species in MOR and MFI zeolites". Our data include the computational results of the genetic algorithm runs conducted for each configuration and figures presented in the manuscript.