Data for "First-principles anharmonic vibrational study of the structure of calcium silicate perovskite under lower mantle conditions"
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Description
Input and output files, as well as code used, to produce the results presented in the associated publication. Mostly generated using the CASTEP DFT code, as well as Fortran and Bash code contained within the dataset itself. See the README file for further information and for instructions for accessing the dataset.
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All files can be read using a normal text editor. The files were created using the CASTEP DFT code.
Keywords
Anharmonic lattice dynamics, Geophysics, Phonons, Crystal structures, Density functional theory
