O2 adsorption gates coordination switching at strained Co single-atom sites in MoS2

This dataset supports a spin-polarized density functional theory study of how O2 adsorption reshapes the strain-dependent competition between S-preserved (SP) and S-reconstructed (SR) coordination states of Co atoms anchored at sulfur vacancies in monolayer MoS2. It contains optimized PBE structures for bare and O2-bound branches, representative initial/transition/final structures for regular NEB and climbing-image NEB reconstruction pathways at 4.5% strain, relaxed PBE+U sensitivity structures, Co@VSe-MoSe2 host-transfer structures, a local Co-Sbelow stability scan, representative VASP input files, and CSV source data corresponding to the main figures and Supplementary Information tables. The data document the strain-dependent SP/SR energetic landscape, O2-induced SR-selective differential adsorption bias, reconstruction barriers, frozen-fragment energy decomposition, host transfer, and method sensitivity. Licensed VASP POTCAR files are excluded; the PAW-PBE potential labels used are documented in README.md.