This archive includes input data necessary for reproducing first-principles calculations described in Phys. Rev. B 98, 081115 (2018).

INCAR, KPOINTS, POSCAR are the input files for VASP 5.4.1 calculations. POTCAR files contain only the names of the corresponding pseudopotential files due to the VASP license restrictions.

wannier90.win and wt.in are the input files for Wannier90 1.2.0 and WannierTools 2.4.0, respectively.

The lattice constants are taken from T. Brokamp and H. Jacobs, Journal of Alloys and Compounds 183, 325 (1992). In our calculations, the internal coordinates are relaxed while the lattice constants are kept fixed.