Description The dataset consists of the structure files in POSCAR format of the bare v1/6 -30 borophene and the three rectangular lattice candidate structures of the H adsorption on borophene - Bridge-1H, Top-1H and 2H. Further, the vasprun.xml files from the VASP calculations of the different characterization methods which include -

• Bader charge analysis
• Projected density of states
• Partial charge densities near Fermi level for STM simulation
• Vibrational mode calculations
• Wrok function calculations with dipole corrections

of the three candidate structures. The vasprun.xml files contains all the relevant input settings used to perform these calculations. By using the same settings along with the provided structure files and pseudopotentials, one can reproduce the reported data. The results from these calculations are compared with experimental observations to determine the atomisitc structure of the observed rectangular borophane lattice.