Name: Hydrogen_Fe_Steel Extended ID: Hydrogen_Fe_Steel__Aksoy-Ornek-Payam-Sesen-Yelkarasi-Ooi__DS_j30r8n9wcmko_0 Description: Spin-polarized density functional theory structural relaxations probing hydrogen-induced lattice strain in a chemically complex Fe-based (bcc) hybrid steel. A 55-atom supercell of composition VMoCrMnFe47NiAlSiC is relaxed with 0, 1, 2, and 5 hydrogen atoms inserted into interstitial sites; all ionic steps of each cell-and-ion optimization are included, yielding configurations with total energies, atomic forces, and stresses. Calculations used VASP 6.4.2 (within the MedeA environment) with the GGA-PBE functional, a 400 eV plane-wave cutoff, spin polarization (ISPIN=2), Methfessel-Paxton smearing (SIGMA=0.2 eV), a 2x2x2 Gamma-centered k-point mesh, and full relaxation of lattice vectors and atomic positions (IBRION=2, ISIF=3, EDIFFG=-0.02 eV/Angstrom). Configuration sets group the relaxations by hydrogen content. Authors: Ammar Aksoy Cem Örnek Beste Payam Bilgehan M. Şeşen Çağatay Yelkarası Steve Ooi DOI: 10.60732/d265fa77 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Al (1.74%) C (1.74%) Cr (1.74%) Fe (81.61%) H (4.5%) Mn (1.74%) Mo (1.74%) Ni (1.74%) Si (1.74%) V (1.74%) Methods: DFT-PBE Software: VASP 6.4.2 Number of Configurations: 214 Number of Atoms: 12,324 Publication Link: https://doi.org/10.1038/s43246-026-01178-x Data Source Link: https://doi.org/10.5281/zenodo.19038479