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Figure 3
The start of a TOPAS input file for analysing a PDF via symmetry-mode analysis. xxx should be replaced with the desired number of repeat refinements for each irrep. In the present work, xxx = 500 has been employed to ensure that the global minimum has been reached. In addition, the directory here is taken to be the directory in which the data are stored. The string ##n## is replaced by the command line macro according to the naming convention of the variable-temperature data sets.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 5| October 2021| Pages 1514-1520
https://doi.org/10.1107/S1600576721008499
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