The dataset consists of molecular dynamics (MD) simulation data produced using the 
GPU base MD code RUMD. The particles interact via a standard Lennard-Jones potential 
with 2.5\sigma cutoff. These data are published in:

"Revisiting the Stokes-Einstein relation without a hydrodynamic diameter"
L Costigliola, DM Heyes, TB Schrøder, JC Dyre
The Journal of Chemical Physics 150 (2), 021101, 2019

DOI: 10.1063/1.5080662

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

The authors have copyright to these data. 

The authors have given permission to "Glass and Time" to publish the data on the 
"Glass and Time - Data repository" website. 

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 lorenzo.costigliola@gmail.com or 
dyre@ruc.dk who would also appreciate a mail if you find the data useful.

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The downloaded directory contains three sub-directories: 
the first with the data in .csv format and the second with data in .dat format.
.dat files and .csv files contain the same data, only the format is different.
The third sub-directory contains the plots obtained from the data.
At each state point two simulations are performed.
An NVT simulation from which correlation coefficient R, density-scaling exponent \gamma, 
diffusion coefficient D, mean potential energy per particle (pp) pot_en, mean virial pp, 
excess specific heat at constant volume pp cV_ex are evaluated.
The diffusion coefficient is obtained from the long time behavior of the Mean Squared 
Displacement (MSD) and the cV_ex from the NVT fluctuation formula.   
A SLLOD simulation (non-equilibrium molecular dynamics) from which the viscosity \eta 
is evaluated after having confirmed that the linear regime holds. 

The data files are named after the density rho of the isochore and in each data file 
they are ordered for increasing temperature T starting from the lowest accessible 
in the liquid/fluid region, i.e., either the gas-liquid coexistence line or 
the freezing line. All data are given in LJ units, i.e., density rho in unit 
of \sigma^(-3), temperatures, potential energies and virials in units of k_B*\epsilon 
(and so on), with \sigma and \epsilon being the length and energy parameter of the 
standard LJ potential.

First line of each file is a comment line describing the different columns.

Each .dat-file (and each .csv-file) contains ten columns: 
1-3) describe the state point: density rho, temperature T and number of particles N
4-5) R and \gamma, the parameters of interest according to the isomorph theory	
6)   viscosity \eta
7)   diffusion coefficient D
8-9) potential energy pot_en and virial
10)  excess specific heat at constant volume cV_ex 

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	              Last edited January 2019, Lorenzo Costigliola