Data for: Exploring Pyroelectricity, Thermal and Photochemical Switching in a Hybrid Organic-Inorganic Crystal by In-situ X-ray Diffraction

Description

This repository provides additional data to accompany the paper: "Exploring Pyroelectricity, Thermal and Photochemical Switching in a Hybrid Organic-Inorganic Crystal by In-situ X-ray Diffraction" J. J. Morris, C. R. Bowen, B. A. Coulson, M. Eaton, P. R. Raithby, L. K. Saunders, J. M. Skelton, Q. Wang, M. R. Warren, Y. Zhang and L. Hatcher Angewandte Chemie (2024), DOI: 10.1002/ange.202401552 This article includes a partial computational exploration of the structural potential energy surface of the hybrid organic-inorganic crystal examined in this work using the method of "following" the imaginary harmonic modes in the low-temperature parent structures collected in the presence and absence of an electric field. This repository makes available a full set of data from these calculations, including: * Optimised structures; * Harmonic lattice-dynamics calculations; and * Data from the mode mapping calculations. For details of how this data was generated, users are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file.

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