This file should be readable by Maple
# comment lines
latname:="diamond"; optional lattice name (lattice ini-file should be referable by filename)
C:=[a,a,a,90,90,90,"Fd-3mP"]; optional (recommended) list of unit cell parameters
SG:="Fd-3mP"; symmetry group recognized by SymmetryGroup command
M:=Matrix(3,3,[ matrix of translation vectors as columns
0,a/2,a/2,
a/2,0,a/2,
a/2,a/2,0]):
AP:=Matrix(3,2,[ matrix of all atomic positions in lattice coordinates as columns
1/8,-1/8,
1/8,-1/8,
1/8,-1/8]):
Aorbs:=[[1,2]]: orbits of all atoms (as FGS_get("os2m") list)
geovalV:=[a=3.567]: parameter values for visualization, e.g. with carbon, fluorine, and other light elements
geovalM:=[a=4/sqrt(3)]: parameter values for sites and dimers calculations, e.g. scaled to have unit bondlength and ideal angles
geovalf:=p->[a=4/sqrt(3)*len(p[1],p[2])]: procedure for determination of parameters from a list of Cartesian coordinates p::list(Vectors) of the lattice fragment defined by geomts
geomts:="1+2+2a": encoded lattice fragment used for mapping the lattice onto real atomic positions