each folder in this directory contains 6 structure folders
each structure folder contains 5 temperature folders

all instructions below applies to all structure folders and all temperature sub-folders

the first folder is for equilibration of the structures
the output new_data.lmp of the equilibration is used as the data.lmp input for the production_run_1
the output new_data.lmp of production_run_1 is used as the data.lmp input for the production_run_2
the output new_data.lmp of production_run_2 is used as the data.lmp input for the production_run_3
the output new_data.lmp of production_run_3 is used as the data.lmp input for the production_run_4

the heat flux of all production runs (for a given structure and temperature) is catanated together and processed as described in the paper to produce the thermal conductivity and the HFACF spectra