README file for the Materials Cloud Repository concerning the article 
"Investigating finite-size effects in computer simulations of superionic materials" 
by Federico Grasselli - COSMO - EPFL (2022).

The zipped folders: 

alpha-AgI.zip
Argon.zip
CaF2.zip
PbF2.zip
PbF2_XM.zip
UO2.zip
UO2_heat.zip

contain inputs and results of the LAMMPS simulations of the considered systems, at different temperatures and system sizes.
Once unzipped, they contain subdirectories "NV?_L_T_*" where ? may be T or E, depending on the kind of molecular dynamics simulations (constant Temperature or constant Energy, respectively).

Each of these subdirectories contain the following bash scripts:
 1- run_all_T_and_L.sh : generates inputs and runs the simulations
 2- run_extract_log.sh : extracts the important quantities of the dynamics from LAMMPS log files
 3- run_msd_analisi.sh : computes the mean square displacements by running the ANALISI code
The last two bash scripts must be run, therefore, after the set of simulations is completed.

Results are collected in subdirectories like LxLxL, where L is the repetition of the conventional cell employed.
Each of these contains a set of subdirectories "T_*" which contain the results of the simulations at that temperature, and the data generated by running scripts 2- and 3- above. The trajectories are not stored for limited space, but they can be generated immediately with the given input files.

The codes employed are zipped as:
 - thermocepstrum-develop.zip
 - analisi.zip
 - lammps-stable.tar.gz