1. Summary
This repository contains the key raw data discussed in the manuscript:

W. J. Gee, K. Robertson and J. M. Skelton, “Anion···π Interactions and Metastability: Structural Transformations in a Silver–Pyrazine Network”, European Journal of Inorganic Chemistry 2017, 2628 (2017), DOI: 10.1002/ejic.201700505

2. Overview
The files in this repository provide additional data from the computational modelling presented in the above article, viz. the optimised structures and calculated dielectric properties of compounds 1-3. Any data not included in this archive may be obtained from the authors on request.

3. Available Data
	The data is organised into three subfolders, one for each compound. For ease of downloading, the folders have been packed into GZip-compressed TAR format archives named Structure-{1, 2, 3}.tar.gz. These can be unpacked using the tar utility on macOS and Linux, or the free PeaZip software on Windows (http://www.peazip.org/, accessed 08/08/2017). Each archive contains the following files:

3.1 Optimised structure: Compound-{1, 2, 3}.vasp
These files contain the optimised structures of compounds 1-3 in the Vienna ab initio Simulation Package (VASP) POSCAR format. Further information about the format of this file may be found in the code documentation at https://www.vasp.at/ (accessed 08/08/2017).

3.2 Dielectric properties: Compound-{1, 2, 3}_ *.csv
	These files contain the calculated frequency-dependent imaginary and real dielectric functions of compounds 1-3 (, ) and three derived quantities, viz. the refractive index , the extinction coefficient  and the absorption coefficient .
	The frequency-dependent real and imaginary dielectric tensors obtained directly from the calculations are stored in files suffixed with DielectricTensors. A second set of files suffixed with DielectricData contain ,  and the derived properties calculated along the three Cartesian directions (, , ), while a third set suffixed with AverageDielectricData contain isotropic averages calculated as .
	All three files are in the plain-text comma-separated values (CSV) format, and can be viewed in a text editor or visualised using a suitable spreadsheet/visualisation package.