This paper describes the CrystalMaker software suite, which includes modular programs for crystal and molecular structures visualization, modeling and diffraction simulation. The underlying rationale for the software is discussed, and several applications are given for teaching and research in crystal chemistry and molecular dynamics. A free CrystalViewer program, for students, is also discussed.
The mechanism of negative thermal expansion (NTE) in MOF-5 has been studied using a rigid unit mode analysis of the phonons responsible for NTE. In addition to confirming the role of the previously proposed optic 'trampoline mode' mechanism [Lock et al., Dalton Trans., 2013, 42, 1933-2320], we have identified a new acoustic mode mechanism that makes a major contribution to the macroscopic NTE of this framework.
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