B2CN-supercell.vaspFirst-principles prediction of new stable 2D orthorhombic (o)-B2CN and o-B2C2 materials for hydrogen storage applications via lithium decoration.

We provide the dataset supporting our study on hydrogen storage in 2D B₂C₂ and B₂CN structures. This includes input and output files for structural optimizations, data on dynamical stability, mechanical stability, adsorption energies, desorption temperatures, and gravimetric capacities. The dataset serves as a comprehensive summary of the computational results that underpin our findings.