Figure 5
Simulated pattern from a single molecular dynamics (SMD) configuration, simulated pattern from 1000 averaged (AV) configurations (see Section 3) and experimental (EXP) selected-area patterns from CaTiO3 indexed in a pseudo-cubic setting. a = anti-phase, i = in-phase, c = cation shift and f = forbidden reflections (by symmetry and discounting double diffraction). Experimental data from Woodward & Reaney (2005). |