This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• Molecular dynamics data.zip: The initial and final configurations of Na deposition on Al, HPA-AlSi and HPJH-AlSi using molecular dynamics simulations.
• Density functional theory data.zip: This dataset contains data related to the optimized configurations for the diffusion pathway and calculated energy profile of Na along the diffusion path of Na on the Al, Si and nanotwin Si. Moreover, it includes binding energies of different crystal facets of Al, Si and nanotwin Si with Na atoms.