aim2dat.strct.ext_analysis.warren_cowley_order_parameters¶

Functions to calculate the Warren-Cowley like order parameters.

Module Contents¶

Functions¶

aim2dat.strct.ext_analysis.warren_cowley_order_parameters.calculate_warren_cowley_order_p(structure: aim2dat.strct.strct.Structure, r_max: float = 20.0, max_shells: int = 3)[source]¶

Calculate Warren-Cowley like order parameters as defined in doi:10.1103/PhysRevB.96.024104.

Parameters:¶

• structure (aim2dat.strct.Structure) – Structure object.

• r_max (float (optional)) – Cut-off value for the maximum distance between two atoms in angstrom.

• max_shells (int) – Number of neighbour shells that are evaluated.

Returns:¶

dict – Dictionary containing the order parameters.