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Figure 3
Differences in wR2(F2) and agreement with neutron values for different functionals applied to the HMa-Mg dataset. Distributions of parameters are displayed as box-whisker plots. All calculations are done at the Γ point. Grid spacings: wavefunction 0.15 Å, density 0.075 Å, atomic form factor 0.0375 Å.

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