questions about the graphene dataset

[Dengsongquanch]

The dataset on https://zenodo.org/records/6555484 only contains the results of DFT calculations on graphene, but it does not include the original crystal structure CIF files. I wonder where I can obtain the CIF files for the 450 structures in the dataset, or how I can generate these structures?

[mzjb]

You can generate the crystal structures using the lat.dat and site_positions.dat files in the dataset, which contain the lattice vectors and atomic Cartesian coordinates (stored as column vectors), respectively. From these, you can reconstruct the crystal structures and save them in CIF format.