Dataset for publication (DOI: to be assigned) including input structures, self-consistent field (SCF) outputs, density functional theory (DFT) calculation files generated using the WIEN2k package, as well as processed data and plotting scripts used to produce all figures presented in this work.

All calculations were performed using the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k. The dataset contains Ti-doped
Mg(BH4)2 configurations, including structural optimization, electronic structure, magnetic, and optical property calculations.
