a (1) a (2) a (3)
b(1) b(2) b(3)
c(1) c (2) c (3)
natom
zatom (1) tau(1,1) tau(1,2) tau (1,3)
zatom (2) tau (2,1) tau (2,2) tau (2,3)
zatom (3) tau (3,1) tau (3,2) tau (3,3)
:
zatom (natom) tau (natom, 1) tau (natom, 2) tau (natom, 3)
a0
! Bravias lattice spanning vector
! Bravias lattice spanning vector
! Bravias lattice spanning vector
! Number of atoms per unit cell
! atomic number, basis vector
! atomic number, basis vector
! atomic number, basis vector
! lattice constant in Angstroms