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Figure 5
TDS of thiourea in the (hk0) plane. (Left) Experimental data for phase V collected at 235 K. (Right) Data generated using AB2TDS (Mirone & Wehinger, 2013BB23) with phonon frequencies and eigenvectors calculated with DFT for phase I in the athermal limit. Since the computed unit-cell parameters of phase I of thiourea differ slightly from the experimentally determined unit-cell parameters of the ambient-temperature phase, the calculated data were scaled by a factor of ∼1.02 in h and k in order to match the TDS images.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 1| February 2021| Pages 287-294
https://doi.org/10.1107/S1600576720016039
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