GSAS and example ceramic / polymeric inorganic problem
In this example, a perovskite based ceramic relevant to the wireless communications and the mobile phone industry (High Q ferroelectric)
- ~120 atoms in R3
- ~320 atoms in C1
- 54 possible “split occupancy” framework metal sites
- 54 possible atom / vacancy interstitial sites
- 162 oxygen sites
- bond restraints
- atom constraints
- atoms linked within a single constraint