CrystalNN for disordered structures

[SongjiaKong]

I am about to obtain the coordinates of the anion coordinated to the cation in the structure, thus I tried the CrystalNN, but when it meets disordered structure, it fails. I dont know is there any methods for disordered structures? I have already tried OrderDisorderedStructureTransformation and it did work, but the time was so long.

By the way, the coordinate polyhedra even for disordered structures could be visualized in Vesta, I think the vesta principle for polyhedra identification may be helpful.

Thanks for help!

[janosh]

you could give SQSTransformation a try (but be careful to keep the scaling small or it'll take a long time as well)

[SongjiaKong]

By the way, I am not familiar with pymatgen, is there any functions to identify the connection of coordinate polyhedra?