Diffusion-Limited Retention of Molecular Hydrogen in Olivine: Insights From Atomistic Simulations

This dataset contains all numerical data and processed outputs supporting the figures presented in the manuscript “Stability and Diffusion Mechanisms of Molecular Hydrogen in Olivine under Mantle Conditions” submitted to Geochimica et Cosmochimica Acta. The study investigates how molecular hydrogen (H₂) is incorporated, stabilized, and diffuses within olivine across a range of upper-mantle pressure–temperature conditions (1–13 GPa, 1300–1900 K) and H₂ concentrations (0.09–1.41 wt.%).