Calculated phonon dispersion data with LO–TO splitting for C12H17ClN4OS·HCl·H2O crystals
Output file of phonon dispersion with LO–TO splitting for C12H17ClN4OS·HCl·H2O crystals calculated using CASTEP code
Steps to reproduce
Phonon dispersion with LO–TO splitting was obtained by solid-state first-principles calculations incorporating relativistic effects and dispersion corrections using the CASTEP code (ver. 2018).