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Cambridge University Press, Powder Diffraction, S1(26), p. S13-S21, 2011

DOI: 10.1154/1.3661125

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Rigid body refinements in GSAS/EXPGUI

Journal article published in 2011 by Charles H. Lake, Brian H. Toby ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Rigid bodies provide a way to simplify the model used in a crystallographic refinement by removing parameters that describe degrees of freedom that are unlikely to change based on chemical experience. The GSAS software package provides a powerful implementation of rigid bodies that allows for refinement of classes of bond lengths, grouping of bodies to further reduce parameterization and where atomic motion can be described from group displacement parameters (TLS) representation. However, use of rigid bodies in GSAS is complex to learn and time-consuming to perform. This paper describes how the rigid body definition process has been simplified and extended through implementation in the EXPGUI interface to GSAS.