The dataset contains of a large number of Quantum Espresso output files and Bader charge analysis output files, compressed into tar.gz files. 


CleanSurfaces.tar.gz:  Clean surface calculations and thiophene gas phase calculations.
GeomtryOptimizations.tar.gz: Thiophene adsorbed on (100) bimetallic surfaces in hollow45 adsorption configurations.
BaderCharges.tar.gz: Corresponding Bader charges of thiophene adsorbed on (100) bimetallic surfaces in hollow45 adsorption configurations.


After downloading the files, one can extract them with tar:

$tar -xzvf CleanSurfaces.tar.gz




opt.out are completed geometry optimization files from Quantum Espresso.  optN.out are incomplete geometry optimization files from Quantum Espresso that had to be restarted.
N in this case is an integer that represents which optimization run number the output file corresponds to.  
For example, opt2.out is the 2nd geometry optimization output after being restarted once.

ACF.dat contains the Bader valence charges after geometry optimization.
BCF.dat contains the total Bader charge in all of the Bader volumes.