Computational dataset for divergent dopant trends in O2 adsorption and strain-dependent local coordination at 3d-metal-doped MoS2 sulfur vacancies

This record contains the computational data associated with the manuscript “Divergent dopant trends in O₂ adsorption and strain-dependent local coordination at 3d-metal-doped MoS₂ sulfur vacancies” by Park and Kim. Version 2 updates the original deposit to reflect the revised cross-dopant analysis and expanded validation. The dataset includes optimized bare and zero-strain O2-adsorbed structures, structures from side-on/end-on adsorption-motif tests, validated SP and SR structures used to determine near-crossing thermodynamic energy differences, and representative initial, highest-energy, and final structures for the Fe and Co CI-NEB pathways. The archive also provides tabulated absolute and relative energies, SP/SR validation metadata, interpolated thermodynamic crossings, NEB image-energy profiles, processed plot data, representative VASP input templates, k-point specifications, and the PAW-PBE potential labels used in the calculations. POTCAR files are not included because of licensing restrictions. Detailed descriptions of the individual files and folders are provided in the accompanying README file.