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esta.cell

esta.cell

transform_geometry(P, input_atoms, label='Transformation')

P: Transformation matrix (New basis in terms of old) input_atoms: List of [x, y, z] coordinates

generate_supercell(unit_cell_atoms, dims)

unit_cell_atoms: List of [x, y, z] in the small cell dims: Tuple or list (Nx, Ny, Nz) for expansion