This subdirectory handles site- and density-based analysis. It contains three Jupyter notebooks. Further it contains the raw vasp trajectories in the trajectories directory. This directory contains 54 consecutive numbered runs, as well as an equilibration run (r_eq). Each run directory consists of the following files: OUTCAR, POSCAR (starting structure), CONTCAR (final structure), vasprun.xml, INCAR, and XDATCAR For all full description of contents see the README.MD in the archive.