Questions tagged [coordination]

Questions related to the coordination sphere.

Filter by
Sorted by
Tagged with
5
votes
0answers
65 views

Why calculation of coordination numbers from Element-specific RDFs (ASE) doesn't make sense?

The link to the trajectory is here.I am using the module and similar code of the ASAP calculator from ASE. The problem is as follows, the running Coordination Number doesn't match the number of atoms ...
5
votes
2answers
69 views

How to calculate displacement in each coordinate and wrap w.r.t. lattice parameter?

The problem is my box is not orthorhombic (base angles different than 90 degrees). So, I am getting wrong results with the formula, ...
5
votes
0answers
74 views

How to get the coordination number from RDF in python ovito?

Basically, I am trying to get the running coordination number (CN), but the result isn't correct? I am multiplying the Radial Distribution Function (RDF) with ...
17
votes
2answers
206 views

Extract coordination sphere from crystal structure

Some tools allow for a relatively inexpensive analysis of crystal field effects in metal complexes, starting from the coordination sphere. Additionally, there are multiple sources of crystal ...