\(\newcommand{\AA}{\text{Å}}\)

CRYSTALpytools.adsorb module

Created on Fri Nov 19 18:29:54 2021

sub_ads_indices(structure)

Identify the indices of substrate and adsorbate atoms in the given structure.

Parameters:

structure (pymatgen.core.structure.Structure) – The input structure.

Returns:

dict – A dictionary containing the indices of adsorbate and substrate atoms. The dictionary has two keys: - ‘adsorbate’: A list of indices corresponding to the adsorbate atoms. - ‘substrate’: A list of indices corresponding to the substrate atoms.