mos2_basis = Basis(
(3.19*a, 3.19*a, 20*a, 0,0,.5),
kind = 'triclinic'
)
d = 1.57722483162840/20
# Unit cell with 3 atoms
mos2_cell = Cell(mos2_basis, (
(1./3,1./3,.5),
(2./3,2./3,0.5+d),
(2./3,2./3,0.5-d),
), ('Mo','S','S'))
# Rectangular supercell with 6 atoms
mos2_rectangular = mos2_cell.supercell(
(1,0,0),
(-1,2,0),
(0,0,1)
)
# Rectangular sheet with a defect
mos2_defect = mos2_rectangular.normalized()
mos2_defect.discard((mos2_defect.values == "S") * (mos2_defect.coordinates[:,1] < .5) * (mos2_defect.coordinates[:,2] < .5))
# Prepare a sheet
mos2_sheet = Cell.stack(*((mos2_rectangular,)*3 + (mos2_defect,) + (mos2_rectangular,)*3), vector = 'y')
# Draw
svgwrite_unit_cell(mos2_sheet.repeated(10,1,1), 'output.svg', size = (440,360), camera = (1,1,0.3), camera_top = (0,0,1))
kind = 'triclinic'
)
# Unit cell
graphene_cell = Cell(graphene_basis, (
(1./3,1./3,.5),
(2./3,2./3,.5),
), ('C','C'))
# Moire matching vectors
moire = [1, 26, 6, 23]
# A top layer
l1 = graphene_cell.supercell(
(moire[0],moire[1],0),
(-moire[1],moire[0]+moire[1],0),
(0,0,1)
)
# A bottom layer
l2 = graphene_cell.supercell(
(moire[2],moire[3],0),
(-moire[3],moire[2]+moire[3],0),
(0,0,1)
)
# Make the basis fit
l2.vectors[:2] = l1.vectors[:2]
# Draw
svgwrite_unit_cell(l1.stack(l2, vector='z'), 'output.svg', size = (440,360), camera = (0,0,-1), camera_top = (0,1,0), show_atoms = False)