DFT dataset for hydrogen-induced lattice strain in a hybrid Fe-based steel (VMoCrMnFe47NiAlSiC)

This dataset contains density functional theory (DFT) calculations performed using VASP for a chemically complex bcc hybrid steel alloy with composition VMoCrMnFe47NiAlSiC. The dataset includes full structural optimizations for the base alloy and hydrogen-containing structures with 1, 2, and 5 hydrogen atoms. Calculations were performed using the GGA-PBE exchange-correlation functional with a plane-wave cutoff energy of 400 eV and a 2×2×2 Γ-centered k-point mesh. Each calculation directory contains the VASP input and output files required to reproduce the simulations, including INCAR, POSCAR, KPOINTS, CONTCAR, OUTCAR, and OSZICAR. The files initial.sci correspond to the starting supercell structure prior to relaxation, while final.sci contain the relaxed minimum-energy structures. Due to licensing restrictions, VASP pseudopotential files (POTCAR) are not included. The convergence analysis is summarised in the file "convergence_suammary.csv"