Hexagonal unit cell models (Table VII)

VASP setup:
PTYPE=paw_GGA
ENCUT=318.6eV=23.42Ry
KMESH=3x3x3

Note regarding figures: Atom types identify special boron atoms and cells: H=B13; Fe=B15(1); He=B15(2); Mn=B16(1); Ni=B16(2); Al=B17; Co=B18.

FilenameFiguresCoordinatesEnergy
B13bcefB16bdB17aB18aB13acdeB16cfB17bB18bB13abdfB16aeB17cB18c figure coords -6.67845
B13bcefB16bdB17aB18aB13acdeB16cfB17bB18bB13bcefB16bdB17aB18a figure coords -6.67867
B13bcefB16bdB17aB18aB13bcefB16bdB17aB18aB13bcefB16bdB17aB18a figure coords -6.67876