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Figure 1
Modeling of the scattering profiles from a Pad (feck) cubic nanocrystal. (a) h00, hh0 and hhh D-PDFs estimated from the CVFs. The probability count is normalized by the number of atoms in the crystal to the crystallography redundancy. (b) The whole PDF resulting from the superposition of all the independent directional components that relate at least one pair of occupied sites within the crystal. (c) Directional components of the Bragg intensity profile computed by solving the DSE for the different D-PDFs. (d) The same Bragg intensity profile was computed either by solving the DSE for the whole PDF or by summing the directional components. (e) Problem complexity as a function of the crystal size. (f) The relation between the number of atoms and the number of independent directions as a function of the crystal size.

IUCrJ
Volume 8| Part 2| March 2021| Pages 257-269
ISSN: 2052-2525
https://doi.org/10.1107/S2052252521000324