Supporting data for Rapid Volume Optimisation method

Supporting data for application of RVO to several systems.

density functional theory, quantum chemistry, optimisation, CZTS, PbS, PbTe, ZnS, ZnTe, HKUST-1, DFT

Cite this dataset as:
Jackson, A., Skelton, J., Hendon, C., Butler, K., Walsh, A., 2015. Supporting data for Rapid Volume Optimisation method. Figshare. Available from:


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Adam Jackson
University of Bath

Christopher Holman Hendon
University of Bath

Keith Butler
University of Bath

Aron Walsh
University of Bath


University of Bath
Rights Holder


Data collection method:

Quantum chemical calculations with the "VASP" and "FHI-aims" codes. See paper for details.

Data processing and preparation activities:

This is raw data and energy-volume (E-V) curves. These curves are simply produced by extracting the relevant lines from the calculation output. Further processing and the production of the published graphs is achieved through the open-source code available from or This implements and simulated application of the novel methodology discussed in the research paper.


Engineering and Physical Sciences Research Council (EPSRC)

Doctoral Training Centre in Sustainable Chemical Technologies

Engineering and Physical Sciences Research Council (EPSRC)

Materials Chemistry High End Computing Consortium

Engineering and Physical Sciences Research Council (EPSRC)

Applying Long-lived Metastable States with Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials

Publication details

Publication date: 2015
by: Figshare

Version: 1


URL for this record:

Related papers and books

Jackson, A. J., Skelton, J. M., Hendon, C. H., Butler, K. T., and Walsh, A., 2015. Crystal structure optimisation using an auxiliary equation of state. The Journal of Chemical Physics, 143(18), 184101. Available from:

Related datasets and code

Ajjackson, 2015. rvo: Rebrand. Zenodo. Available from:

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Aron Walsh


Faculty of Science