Thesis results + Example

A usage example has been added to the updated dataset from the PhD thesis of @ajjackson .

PhD thesis submission

Research data and models supporting ajjackson PhD thesis submission.

As well as several new materials, some existing data has been updated with results from more tightly converged calculations and some labelling errors have been corrected. The chemical potential for mixed sulfur vapours has also been added (see Chem. Sci. 7, 1082-1092 [2016]).

Re-release for DOI tagging

This release covers the content of the initial publication in J. Mater. Chem. A (2014), with some minor bug fixes and data released by Jonathan Scragg. Re-released to make use of GitHub's new DOI integration with Zenodo.