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Figure 2
Differences in wR2(F2) and agreement with neutron values for different real-space grid spacings and different samplings of the reciprocal space. Distributions of parameters are displayed as box-whisker plots. Different horizontal groups correspond to the real-space grid spacing for the wavefunction calculation, which is interpolated once for the density evaluation and interpolated another time for the calculation of atomic form factors via FFT. The four differently coloured sets within this group correspond to the different k-point samplings.

IUCrJ
Volume 9| Part 2| March 2022| Pages 286-297
ISSN: 2052-2525
https://doi.org/10.1107/S2052252522001385