Sulfur and oxygen impurities in ReSe2: symmetry breaking and local vibrational modes

This dataset supports the publication "Identifying light impurities in transition metal dichalcogenides: the local vibrational modes of S and O in ReSe2 and MoSe2". It contains shell scripts for running Quantum Espresso code and the original spectroscopic data in Origin Project (.opj) file format.

Cite this dataset as:
Wolverson, D., Hart, L., Webb, J., 2017. Sulfur and oxygen impurities in ReSe2: symmetry breaking and local vibrational modes. Bath: University of Bath Research Data Archive. Available from:


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Creative Commons: Attribution 4.0

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Software: MIT License


Daniel Wolverson
University of Bath

Lewis Hart
University of Bath

James Webb
University of Bath


University of Bath
Rights Holder


Collection date(s):

30 May 2017


Data collection method:

Raman spectroscopy as described in the Methods section of the associated publication:

Technical details and requirements:

The Origin Project (.opj) files were created in Origin 2016, and may be viewed with the Origin Viewer application: The shell scripts require BASH, a Message Passing Interface (MPI) implementation, and Quantum Espresso (; some variables within the scripts hold path names that must be adjusted according to circumstance.


Engineering and Physical Sciences Research Council (EPSRC)

Nano-ARPES Studies of Novel Transition Metal Dichalcogenides

Engineering and Physical Sciences Research Council (EPSRC)

Tailoring Magnetic Properties of MN-CR Chalcogenide Alloys and Heterostructures

Publication details

Publication date: 2017
by: University of Bath

Version: 1


URL for this record:

Contact information

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

Contact person: Daniel Wolverson


Faculty of Science