This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• alpha-AgI.zip: Zipped directory containing inputs and results of the LAMMPS simulation of alpha-AgI at different temperatures and system sizes
• Argon.zip: Zipped directory containing inputs and results of the LAMMPS simulation of FCC argon at different temperatures and system sizes
• CaF2.zip: Zipped directory containing inputs and results of the LAMMPS simulation of CaF2 at different temperatures and system sizes
• PbF2.zip: Zipped directory containing inputs and results of the LAMMPS simulation of PbF2 at different temperatures and system sizes
• PbF2_XM.zip: Zipped directory containing inputs and results of the LAMMPS simulation of PbF2 at different temperatures and system sizes, with modified masses
• UO2.zip: Zipped directory containing inputs and results of the LAMMPS simulation of UO2 at different temperatures and system sizes
• UO2_heat.zip: Zipped directory containing inputs and results of the LAMMPS simulation of heat transport in UO2 at different temperatures and system sizes
• thermocepstrum-develop.zip: SportTran-Thermocepstrum version employed in the analysis of thermal transport from simulations
• analisi.zip: ANALISI - code employed to perform the calculation of diffusion coefficient. Instructions on compilation and use are provided in the main directory
• lammps-stable.tar.gz: LAMMPS version employed in the simulations
• NOTEBOOK_MC_FSE_SI.ipynb: Jupyter Notebook employed to analyze the data. The directories containing the data (uploaded in this record) must be unzipped and the Jupyter notebook must be run in their parent directory. Simulations shall be thus accessed with the default path used inside the notebook; in this way, for instance, "./PbF2/NVE_L_T_6p056_heat/" specifies the set of NVE simulations of heat transport of PbF2 at 6.056 angstrom lattice.
• README.txt: README file a more extensive description of the data.