Relaxed structures for site 1 and 2 can be found in 'GdRu2Si2_site1-out.cell' and 'GdRu2Si2_site2-out.cell' respectively.

Input and output files for the hyperfine coupling constant calculations for muons at each site can be found in the 'hyperfine' directory.

Input and output files for the transition state searches can be found in the 'tss' directory.
The subdirectories '11' and '12' contain files for the transition state search between adjacent instances of site 1 and between site 1 and site 2, respectively.
Files for the nudged elastic band calculation for moving between site 1 and site 2 can be found in the 'NEB' subdirectory.

Input and output files for phonon calculations at each site can be found in the 'phonons' subdirectory.