Dear Kousika Anbalagan,

Running coordination number means coordination of your molecule throughout the calculation or coordination number with respect to time/steps. Please let me clarify then I I may suggest you some worthwhile points.

Regards

Nandan

Kousika: There is limited facility for doing as you ask within the ICSD (Inorganic Crystal Structure Database, http://www.rsc.org/NCD/denial.asp?path=http://icsd.cds.rsc.org/)

For example, see histograms attached which give number of occurrences as a function of Ba2+---N3- distance for a chosen structure (lower) and whole database (upper).  However, to get actual coordination numbers one needs to look at structures individually using ICSD or software such as Diamond or CrystalMaker.

Let me know if you find a better (automated) method.

Another approach might be to simply search the literature for existing MD potential parameterizations, or else derive one using e.g. GULP.

Nandan: I believe by 'running coordination number' Kousika refers to the integral over r^2 g(r) dr as a function of interatomic distance, r, g(r) being the pair distribution function.

Thank you very much Aldermn sir for such informative and well explained answer, I really appreciate it!