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Figure 2
(Left) Part of a hypothetical one-dimensional unit cell corresponding to an atomic position, with schematic representation of the associated δM(x) and ρ(x) [equation (5)[link]]. The binary mask mΔδ(x) is 1 if δM(x) is larger than the Δδ threshold and 0 otherwise. (Right) The same part of the unit cell shows the product function δM(x)mΔδ(x), which is proportional to ρ(x) (for equiatomic structures). If the number N of expected atoms in the unit cell is known, then the δM tangent formula reduces to a structure factor calculation over the N largest product-function peaks greater than Δδ, i.e. the integral of the FT in expression (7)[link] reduces to a sum.

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ISSN: 2053-2733
Volume 81| Part 1| January 2025|
https://doi.org/10.1107/S2053273324009628
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