Raw data that support the finding of the following paper:

"Oxygen reduction reaction on single-atom catalysts from density functional theory study calculation combined with an implicit solvation model"
Azim Fitri Zainul Abidin and Ikutaro Hamada

The zip file contains the following directories

-Isolated molecule/	.. Raw input and output files of Quantum-ESPRESSO calculation, for H2(g) and O2 (g) in vacuum, and for H2O (aq.) and H3O+ (aq) in 1M HCl solution. The raw script files of ASE for vibrational calculations and output vibrational frequencies are also provided in here. 

- Fe-N4-C/	... RAW input and output files of the Quantum-ESPRESSO calculation in vacuum, constant-N_e and constant-\mu_e at (0, 0.4, 0.78, and 1.23 V), for Fe-N4-C surface with (pristine, *O2, *OOH, *O and *OH adsorbed). The raw script files of ASE for vibrational calculation and output vibrational frequencies in vacuum condition are also provided in here.

- Co-N4-C/	... RAW input and output files of the Quantum-ESPRESSO calculation in vacuum, constant-N_e and constant-\mu_e at (0, 0.4, 0.8, and 1.23 V), for Co-N4-C surface with (pristine, *O2, *OOH, *O and *OH adsorbed). The raw script files of ASE for vibrational calculation and output vibrational frequencies in vacuum condition are also provided in here.

- Water on TM-N4-C/	... Raw input and output files of the Quantum-ESPRESSO calculation for water on Fe-N4-C and Co-N4-C in most stable water adsorption configuration, that used to generate the LJ-parameters for Fe and Co atoms are also included in here.