An experimental and computational study to resolve the composition of dolomitic lime.

Experimental and computational data.

Civil engineering and built environment
Materials sciences

Cite this dataset as:
Grant, J., Pesce, G., Ball, R., Parker, S., 2016. An experimental and computational study to resolve the composition of dolomitic lime. Bath: University of Bath Research Data Archive. Available from:


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James Grant
University of Bath

Giovanni Pesce
University of Bath

Richard Ball
University of Bath

Stephen Parker
University of Bath


University of Bath
Rights Holder


Temporal coverage:

From 3 June 2013 to 30 November 2015


Additional information:

Experimental data obtained using DW Renishaw Raman Microscope NOTES: computational_data.xlsx Distances in nm unless stated Energies in eV unless stated Lattice data contains minimised lattice vectors Formation energies vibs contains the formation energies taking into account vibrational modes, highlighted values are correct in units Formation energies naïve contains purely structural values to allow initial comparisons Phase diagram contains the steps in calculating T-x location of binodal, first assess TS at each T including vibrational data, this gives S for which S(x) is then obtained from look-up table NOTES: vibrational_data.tar.gz FILES: All folders contain an input.txt with format: system name number of modes mode1 etc And th.out with format {Temperature} {Helmholtz vibrational energy} {Entropy} {Vibrational energy} {Zero point energy} Where Raman calculation were also performed additional files vasp_raman.dat {mode} {freq(cm-1)} {alpha} {beta2} {activity} and raw.dat/norm.dat where Gaussians are fitted to Raman active modes indicated in vasp_raman.dat. In norm.dat these are normalised by the maximum value. NOTES: exp_raman.tar.gz Experimental Raman data for Calcite, Dolomite and Magnesite in Raman_******.dat Two column data: Raman shift (cm-1); Intensity (a.u)

Methodology link:


Engineering and Physical Sciences Research Council (EPSRC)

Experimentally Verfied Atomistic Modelling of Lime in Construction Materials

Publication details

Publication date: 18 January 2016
by: University of Bath

Version: 1


URL for this record:

Related papers and books

Grant, J., Pesce, G. L., Ball, R. J., Molinari, M. and Parker, S. C., 2016. An experimental and computational study to resolve the composition of dolomitic lime. RSC Advances, 6(19), pp.16066-16072. Available from:

Contact information

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

Contact person: James Grant


Faculty of Engineering & Design
Architecture & Civil Engineering
Mechanical Engineering

Faculty of Science