This dataset contains the input and output files from the calculation of the atomistic properties of metallic magnesium, such as bulk, surface, adsorption, and diffusion properties. The discussion o
The vibrational and structural properties of Ag and Au overlayers on Cu(001) and Ni(001) surfaces are compared. Sample raw data and calculated phonon density of states obtained from MD simulations usi
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient...
