This is the raw data for the paper:

Hunting the elusive shallow n-type donor - an ab initio study of Li and N co-doped diamond  
 
by Sergio Conejeros, M. Zamir Othman, Alex Croot, Judy N Hart, Kane M O'Donnell, Paul W. May, Neil L Allan,

Carbon (ASI Special issue on Diamond), 2020.

===============================================

Results were obtained for studying various Li+N co-doping structures in diamond, using the ab initio periodic code CRYSTAL17 and hybrid density-functional-theory–Hartree-Fock calculations at the B3LYP and HSE06 levels of theory.

Files in each folder are the input and output files for the Computer codes used in the simulation.  Each system studied has its own folder named after a specific defect (e.g. C57LiN5V).  Each folder usually contains either one or two subfolders entitled B3LYP or HSE06, which refer to the level of DFT theory used.  In each folder there are the INPUT and OUTPUT files (plain text) used in the simulation, plus sometimes the fort.32 file which is another plain text file needed to run the simulation.

Folder index:
Repository Data:

C57LiN5V
 B3LYP
    INPUT
    OUTPUT
    fort.34

C59LiN4
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C59N4
 B3LYP
    INPUT
    OUTPUT
    fort.34

C60LiN3
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C60LiN4
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C60N3V
 B3LYP
    INPUT
    OUTPUT
    fort.34

C60N4
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C61LiN2
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C61LiN3
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C61N2V
 B3LYP
    INPUT
    OUTPUT
    fort.34

C62LiN
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C62LiN2
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C62NV
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C63Li
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C63LiN
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C63N
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C63V
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C64Li
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

C143Li
 B3LYP
    INPUT
    OUTPUT
    fort.34

C143N
 B3LYP
    INPUT
    OUTPUT
    fort.34

C143V
 B3LYP
    INPUT
    OUTPUT
    fort.34

C144Li
 B3LYP
    INPUT
    OUTPUT
    fort.34

C507LiN4
    INPUT
    OUTPUT
    fort.34

C507LiN4+
    INPUT
    OUTPUT
    fort.34

C511P
    INPUT
    OUTPUT
    fort.34

C511P+
    INPUT
    OUTPUT
    fort.34

Diamond
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

Li_bulk
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34

N2_molecule
 B3LYP
    INPUT
    OUTPUT
    fort.34
 HSE06
    INPUT
    OUTPUT
    fort.34