2x1x1 supercell models (Table VII)

VASP setup:
PTYPE=paw_GGA
ENCUT=318.6eV=23.42Ry
KMESH=1x3x3

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
B13bcefB17aB18aB13acdeB17bB18b/B16adB16bd figure coords -6.67893
B13acdeB17bB18bB13bcdfB17aB18a/B16bdB16ad figure coords -6.67886
B13bcefB17aB18aB13acefB17bB18b/B16adB16bd figure coords -6.67879
B13bcefB17aB18aB13abdfB17eB18e/B16ceB16ad figure coords -6.67828
B13bcefB17aB18aB13bcdfB17eB18e/B16ceB16ad figure coords -6.67828
B13bcefB17aB18aB13bcefB17dB18d/B16adB16be figure coords -6.67824
B13bcdfB17eB18eB13bcdfB17aB18a/B16adB16ce figure coords -6.67821
B13acdeB17bB18bB13acefB17dB18d/B16bdB16af figure coords -6.67818
B13acdeB17bB18bB13bcdfB17eB18e/B16bdB16ad figure coords -6.67815
B13bcefB17aB18aB13bcefB17aB18a/B16bdB16bd figure coords -6.67804(*)
B13abdfB17cB18cB13abdeB17cB18c/B16afB16be figure coords -6.67799
B13bcefB17aB18aB13bcdfB17aB18a/B16bdB16bd figure coords -6.67798
B13bcefB17aB18aB13acefB17dB18d/B16adB16bd figure coords -6.67786
B13bcefB17aB18aB13acdeB17fB18f/B16ceB16bd figure coords -6.67782
B13abdfB17cB18cB13bcdfB17aB18a/B16aeB16ce figure coords -6.67780
B13abdfB17cB18cB13acdeB17fB18f/B16ceB16cf figure coords -6.67777
B13bcefB17aB18aB13abdeB17fB18f/B16ceB16bd figure coords -6.67776
B13acdeB17bB18bB13abdfB17cB18c/B16cfB16be figure coords -6.67773
B13bcefB17aB18aB13abdeB17cB18c/B16ceB16ae figure coords -6.67764
B13bcefB17aB18aB13abdfB17cB18c/B16ceB16ae figure coords -6.67761
B13abdfB17cB18cB13bcefB17dB18d/B16adB16ce figure coords -6.67637
B13abdfB17cB18cB13acefB17dB18d/B16bdB16cf figure coords -6.67636

(*) This structure consists of two identical copies of the optimal primitive cell "B13bcefB16bdB17aB18a".