Raw data that support the finding of the paper:

"Carbon dioxide adsorption and conversion to methane and ethane on hydrogen boride sheets"
Taiga Goto, Shin-ichi Ito, Satish Laxman Shinde, Ryota Ishibiki, Yasuyuki Hikita, Iwao Matsuda, Ikutaro Hamada, Hideo Hosono, and Takahiro Kondo
Commun. Chem (accepted).


The archive file contains the following directories:

Hvac/		... Results for CO2 on a H-vacant (4x4) HB sheet 

Perfect/	... Results for CO2 on a pristine (4x4) HB sheet

isoCO2/		... isolated CO2 in a large supercell (equivalent to a 4*4 x 4*4 supercell of the primitive HB sheet)


In each directory, several subdirectories and files are contained as follows:


Hvac/Para:

Clean/Opt	... input files (*.in), output files (*.out), and job script (run_pw.sh) for the SCF calculation and structural optimization of isolated H-vacant HB sheet with a (4x4) superperiodicity

PEC/Atop/ang*
PEC/Bridge/ang*	... input files (*.in), output files (*.out), and job scritpt (run_*.sh) for the potential energy surface calculation at the specific adsorption site and angle of CO2 in a parallel configuration on a H-vacant HB sheet with a (4x4) superperiodicity.

PES/z*		... input files (*.in), output files (*.out), and job script (run_*.sh) for the two-dimensional potential energy surface calculation at the specific height relative to the origin of CO2 in a parallel configuration on a H-vacant HB sheet with a (4x4) superperiodicity.

Opt/Bridge/ang-00.00/	... input files (*.in), output files (*.out), and job script (run*.sh) for the full relaxation of CO2 (parallel to the x-axis) at the bridge site on a H-vacant HB sheet with a (4x4) superperiodicity

Opt/Bridge/ang-90.00/	... input files (*.in), output files (*.out), and job script (run*.sh) for the full relaxation of CO2 (parallel to the y-axis) at the bridge site on a H-vacant HB sheet with a (4x4) superperiodicity


Hvac/Perp:

PEC/Atop
PEC/Bridge	... input files (*.in), output files (*.out), and job scritpt (run_*.sh) for the potential energy surface calculation at the specific adsorption site and angle of CO2 in a perpendicular configuration on a H-vacant HB sheet with a (4x4) superperiodicity.

PES/z*		... input files (*.in), output files (*.out), and job script (run_*.sh) for the two-dimensional potential energy surface calculation at the specific height relative to the origin of CO2 in a perpendicular configuration on a H-vacant HB sheet with a (4x4) superperiodicity.


Perfect/Para:

Clean/Opt	... input files (*.in), output files (*.out), and job script (run_pw.sh) for the SCF calculation and structural optimization of isolated pristine HB sheet with a (4x4) superperiodicity

PEC/Clean/		... input file (*.in), output file (*.out), and job script (run_pw.sh) for the SCF calculation of optimized isolated pristine HB sheet with a (4x4) superperiodicity

PEC/Atop/ang*
PEC/Bridge/ang*	... input files (*.in), output files (*.out), and job scritpt (run_*.sh) for the potential energy surface calculation at the specific adsorption site and angle of CO2 in a parallel configuration on a pristine HB sheet with a (4x4) superperiodicity.

PES/z*		... input files (*.in), output files (*.out), and job script (run_*.sh) for the two-dimensional potential energy surface calculation at the specific height relative to the origin of CO2 in a parallel configuration on a pristine HB sheet


Perfect/Perp:

PEC/Atop
PEC/Bridge	... input files (*.in), output files (*.out), and job scritpt (run_*.sh) for the potential energy surface calculation at the specific adsorption site and angle of CO2 in a perpendicular configuration on a prisitine HB sheet with a (4x4) superperiodicity

PES/z*		... input files (*.in), output files (*.out), and job script (run_*.sh) for the two-dimensional potential energy surface calculation at the specific height relative to the origin of CO2 in a perpendicular configuration on a pristine HB sheet with a (4x4) superperiodicity


isoCO2/4x4	... input file (*.in) and output file (*.out), and job script (run_pw.sh) for an isolated CO2 in a large supercell (equivalent to a 4*4 x 4*4 supercell of the primitive HB sheet)