Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data

Bird, T.A.; Herlihy, A.; Senn, M.S.

doi:10.1107/S1600576721008499

Journal of Applied Crystallography Journal of Applied
Crystallography

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Figure 2
A snippet of Python code showing (a) how to use the write_inp method of the read_isodisplace_cif script to generate a TOPAS input file and (b) how to use the Python os library to run the generated file on the command line. Here, irreps and temps are user-defined lists.

JOURNAL 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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