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Figure 6
(a) Calculated ADPs of the high-temperature phase at 350 K (after `jumping') from the MD simulations at 275 K with a scale factor fitted to the powder diffraction data at 350 K. (b) Experimental ADPs from the TLS refinement at 350 K. (c) Global isotropic Uiso fitted to the powder diffraction data at 350 K.

IUCrJ
Volume 6| Part 1| January 2019| Pages 136-144
ISSN: 2052-2525
https://doi.org/10.1107/S205225251801686X