The data set consists of Molecular Dynamics (MD) simulation data
produced using Roskilde University Molecular Dynamics (RUMD)
(http://rumd.org).

The data are published in:
"The EXP pair-potential system. III. Thermodynamic phase diagram"
U. R. Pedersen, A. K. Bacher, T. B. Schroeder, and J. C. Dyre,
The Journal of Chemical Physics 150 (17), 174501, (2019)

DOI: 10.1063/1.5094395 (http://doi.org/10.1063/1.5094395)

This electronic version of the data is published on "Glass and Time -
Data repository" (http://glass.ruc.dk/data).

The authors have the copyright to these data.

You are welcome to use the data for further analysis, but are
requested to cite the original publication whenever use is made of the
data in publications, presentations, etc.

Any questions regarding the data can be addressed to <ulf@urp.dk> or 
<dyre@ruc.dk> who would also appreciate a mail if you find the data useful.

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The downloaded directory contains a python script and three
subdirectories. All figures except figure 5 are produced by the python
script figures.py, using data from the directory data containing the
data files in the csv file format, and stores the figures in the
directory fig. Figure 5 which was produced using ovito and can be
found in the directory ovito together with the ovito file and the
configuration file. The Q6 calculations was done using a home-written
code (http://urp.dk/tools/).

Both data from Clausius-Clapeyron integration along the coexistence
lines, and the interface-pinning simulations can be found in the data
directory. Data from interface-pinning is located in the
subdirectories bcc and fcc, and treated by figures.py to generate the
two files coexistence_from_ip_fcc.csv and coexistence_from_ip_bcc.csv
containing the following data of the coexistence: temperature (T),
pressure (p), volume of the solid phase (vsol), volume of the liquid
phase (vliq), volume difference (dv), entropy difference (ds),
standard deviation of pressure (dp), standard deviation of volume of
the solid (dvsol), standard deviation of the liquid (dvliq), standard
deviation of the volume difference (ddv), standard deviation of the
entropy difference (dds).

The files fcc_bcc_p.csv and fcc_bcc_T.csv contains the following data
along the fcc-bcc coexistence: temperature (T), pressure (p), volume
of the fcc phase (v_fcc), volume of the bcc phase (v_bcc).

The files liquid_bcc.csv and liquid_fcc.csv contains the following
data along the liquid-bbc or -fcc coexistence: temperature (T),
pressure (p), volume of the crystal phase (v_fcc), volume of the
liquid phase (v_bcc), slope of the coexistence line (slope0).

The zero temperature lattice energies and pressures can be found in
the files lattice_energies*.csv. The last columns contains information
about the number of unit cells (L_) used in the calculations.


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                        Last edited May 2019, Andreas Kvist Bacher