In the "Big cell" folder, there are the structures of the big cell made by 4500 atoms in the .xyz format.
In the first line of the file, there is the number of atoms of the structure
In the second line, the size of the cell and the space group. This line must be removed before loading the structure with a visualization software as VMD
From the third line, the format is as follows:
ATOM NAME, X, Y, Z

In the "Snapshot_X" foldes there are electronic structure calculations for small subsets coming from the big cell.
The structures are made by 500 atoms obtained by cutting the big cell and relaxng it.

For the original creation of the BIG structures, please refer to the work:
ACS Appl. Electron. Mater. 2020, 2, 9, 2961–2969