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Figure 2
(a) Representative MD PDF for ME at 2.0 GPa calculated from MD simulations overlaid with the analytical PDF composed of ten Gaussians and a shape function, described in the main text. (b) The same analytical PDF, convolved with sin(Qmaxr)/r and overlaid with an experimental ME PDF at an estimated pressure of 2.0 GPa.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 6| December 2021| Pages 1546-1554
https://doi.org/10.1107/S1600576721009420
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