So I have this list of ABX3 perovskites (not only cubic) and I need to make a simple script that tells from the structure only which ion is A and which ion is B.
Example: CaTiO3 -> A = Ca and B = Ti because Ti is at the center of the octahedron(s))
At first, I simply used the coordination number because it will be always 6 for B… But there are some corner cases that A also has a cn = 6 such as this guy here
So I was wondering how I can fully make use of the structural analysis tools from pymatgen for this particular problem…
Is there a module that given a structure and a site outputs the local environment such as ‘octahedral’, ‘tetrahedral’, ‘triangular prism’, etc?