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Figure 13
Sample output file for calculations of DW factors using a combination of NWChem and the DMDW module in FEFF. The target property (`s ^  2') is reported as a function of temperature together with the parameters for the scattering path, such as the indices of the atoms involved and the length of the path. This output is in the form of a Python dictionary that can be easily imported into other analysis tools.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 26| Part 5| September 2019| Pages 1694-1704
https://doi.org/10.1107/S1600577519007495
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