DFT raw data for the publication https://doi.org/10.1039/D2TC01773C
It includes all predicted structures, the structure optimizations and the phonon computations in VASP format. Phonon computations were performed with the finite displacement method.
These are the harmonic phonon and Grüneisen parameter computations for the publication "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity" (https://doi.org/10.1002/aenm.202200717). VASP and Phonopy outputs are included in this data set.