How to identify the type of central atoms in Coordination analysis?

OVITO
1

Hi Ovito developers!

I have questions about the type of central reference atoms in CoordinationAnalysisModifier. For example, I select type ‘Pb’ and ‘I’ by SelectTypeModifier and then use CoordinationAnalysisModifier calculating the partial radial distribution functions. For this function, is the central reference atom type is Pb or I?

Many thanks for the help!

Tieyuan BIAN

2

Hi,

In short: it can be both! OVITO’s Coordination Analysis modifier bins all pairwise distances within your specified cutoff range, so it doesn’t matter if it’s a Pb-I or I-Pb bond – they’re treated the same. If you’re looking to calculate site-specific coordination numbers, you could try a Python-based approach where you explicitly visit each central atom and inspect its local environment.
Feel free to contact OVITO Pro support if you need our guidance.