I'm currently downloading .cif files from various online databases and using openbabel to convert the fractional coordinates that are in the .cif files into .xyz files. The typical output will look something like this:
5
Spinel \begin{array}{c|c c c} \ce{Mg} & 1.01054 & 1.01054 & 1.01054\\\hline \ce{Al} & 1.01054 & 1.01054 & 1.01054\\\hline \ce{Al} & 4.04217 & 4.04217 & 4.04217\\\hline \ce{Mg} & 4.04217 & 4.04217 & 4.04217\\\hline \ce{O} & 2.11390 & 2.11390 & 2.11390 \end{array} My problem is that I would like the ionic radii of each element, instead of their name. Does anyone know of a way to recover this information from the original CIF file or am I just stuck with looking up the radii manually on, https://en.wikipedia.org/wiki/Ionic_radius ?
No comments:
Post a Comment