Data for: First-Principles Identification of O-Bound Proton Defects in Mg-Compensated FeOCl

VASP 6.5.1 input and output files for every calculation reported in "First-Principles Identification of O-Bound Proton Defects in Mg-Compensated FeOCl" (Journal of Physical Chemistry C, submitted): pristine-host relaxation and electronic structure, collinear magnetic-order comparisons, Mg/H defect relaxations, HSE06 single points, CI-NEB and dimer transition-state refinement with finite-difference Hessians, Hubbard-U scans, finite-size supercells, and the excluded (structurally unstable) proton configurations. Each calculation directory contains INCAR, KPOINTS, POSCAR, CONTCAR, OSZICAR, and OUTCAR (plus DOSCAR/EIGENVAL where computed). The provenance folder holds the calculation manifest, force-audit records, and SHA-256 hashes of the pseudopotentials used. VASP PAW potentials are not redistributable and are not included; the exact versions (PAW_PBE H 15Jun2001, Mg_pv 06Sep2000, Fe_pv 06Sep2000, O 08Apr2002, Cl 17Jan2003) are identified in the article's Supporting Information and by hash in provenance/potcar_hashes.tsv.