This repository contains the key raw data discussed in the manuscript:

Solid-state chemistry of glassy antimony oxides
C.-E. Kim, J. M. Skelton, A. Walsh and A. Soon
Journal of Materials Chemistry C
DOI: 10.1039/C5TC02191J

General:
The files in this repository provide raw data to reproduce the analysis and discussion given in the paper, viz. the molecular-dynamics trajectories and optimised structures from the melt-quench. Any data not available in this repository may be requested from the authors.

Available data:

1. *-MDTrajectories.tar.gz
These archives contain the trajectories from the molecular-dynamics (MD) simulations performed for three antimony oxide compositions (Sb2O3, Sb2O4 and Sb2O5). The coordinates and simulation-cell parameters are in the fixed-cell Animated XCrySDen (AXSF) format described at http://www.xcrysden.org/doc/XSF.html (last checked 28/10/2015). AXSF files have a simple plain-text structure, and the trajectories can be visualised with the free VMD software (http://www.ks.uiuc.edu/Research/vmd/, last checked 28/10/2015).
The melt-quench MD simulations on the three compositions were performed in three steps, viz. a randomisation of the initial coordinates at high temperature, a liquid trajectory, and then a quench to 300 K with a fast cooling rate. Further details of the models and simulations can be found in the paper.
Each set of trajectory files are bundled into a single TAR archive compressed with the GZip algorithm. This can be decompressed and unpacked with the tar utility on Linux and Mac OS, or the free PeaZip software on Windows (http://peazip.sourceforge.net/; last checked 28/10/2015).

2. *-Optimised.vasp
These files contain the final optimised amorphous structures of the three antimony oxide compositions, viz. aSb2O3, aSb2O4 and aSb2O5. These models were characterised in detail in the paper, in particular through hybrid electronic-structure calculations.
The three files are provided in the VASP POSCAR format (http://cms.mpi.univie.ac.at/vasp/guide/node59.html, last checked 28/10/2015), and can be viewed using the free VESTA software (http://jp-minerals.org/vesta/en/, last checked 28/10/2015).