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Figure 12
Fits of single-unit-cell models to a PDF simulated from a disordered 43 × 43 × 43 supercell of a perovskite-type structure, TaSrO3. (a), (b) The results of a refinement to the short-distance range up to 8.3 Å. The calculated PDF (red) matches the experimental PDF (blue) for short distances only. (c), (d) The results of a refinement to the long-distance range 50–100 Å. A good match is observed between the observed PDF (blue) and the calculated PDF (red) in the distance range 50–100 Å. The red dots in panel (c) show the probability of remaining within a given domain as function of distance r. The trend of the probability scales well with the overall height of the difference PDF (black).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 53| Part 3| June 2020| Pages 710-721
https://doi.org/10.1107/S1600576720004616
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