Algorithm for distance list extraction from pair distribution functions

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

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Figure 1
(a) Simulated F(Q) for an 18-atom Lennard-Jones decahedron (shown in inset) using equation (10)

with fixed $[\sigma_i]$ = 0.1 Å. (b) PDFs after Fourier transformation of the simulated F(Q) in (a) following equation (5)

and using (Q_min, Q_max) values, in units Å⁻¹: red (0, 30), dark blue (0.5, 30), green (0.5, 20).

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

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