structuretoolkit.build.aimsgb.get_grainboundary_info

structuretoolkit.build.aimsgb.get_grainboundary_info(axis: ndarray, max_sigma: int)

Provides a list of possible GB structures for a given rotational axis and upto the given maximum sigma value.

Parameters:

• axis – Rotational axis for the GB you want to construct (for example, axis=[1,0,0])

• max_sigma (int) – The maximum value of sigma upto which you want to consider for your

• GB (for example, sigma=5)

Returns:

{sigma value: {‘theta’: [theta value],

’plane’: the GB planes”) ‘rot_matrix’: array([the rotational matrix]), ‘csl’: [array([the csl matrix])]}}

Return type:

A list of possible GB structures in the format

To construct the grain boundary select a GB plane and sigma value from the list and pass it to the GBBuilder.gb_build() function along with the rotational axis and initial bulk structure.