coflandscaper.Supercell

class coflandscaper.Supercell[source]

Build a supercell $atimes btimes c$ from each input unit cell.

Physically, this replicates the periodic unit cell in-plane and along $c$ to create a larger slab for visualization or downstream calculations.

Methods

run

Expand all CIF structures in a folder into supercell CIF files.
run(input_folder, output_folder, supercell_size=(2, 2, 2))[source]

Expand all CIF structures in a folder into supercell CIF files.

Parameters:

  • input_folder (str) – Folder containing input .cif files.

  • output_folder (str) – Destination folder for expanded .cif files.

  • supercell_size (tuple[int, int, int]) – Supercell replication (a, b, c). Defaults to (2, 2, 2).

Return type:

None