First-Principles DFT Dataset for Structural, Electronic, Optical, Thermodynamical and Vibrational Properties of MgAgF3

This dataset contains all computational files generated during first-principles Density Functional Theory (DFT) calculations performed using the CASTEP module in BIOVIA Materials Studio. The data were produced as part of research on the structural, electronic, optical, thermodynamical and vibrational properties of MgAgF3, focusing on their stability, bonding characteristics, and potential functional applications. The repository includes the input and output files needed to reproduce the calculations, enabling transparency, repeatability, and further analysis by other researchers. All calculations were performed under well-defined convergence criteria using standard DFT workflows.