- Positions of the atoms in the unit cell, stored in a
matrix with dimensions of , values are
in lattice units.
- Spin quantum number of the atoms, stored in a row vector with
number of elements, non-magnetic atoms have
- Label of the atom, strings stored in a
- Color of the atom stored in a matrix with dimensions of , where every
column defines an RGB color with values between 0 and 255.
- Oxidation number of the atom, stored in a
- Site occupancy in a matrix.
- Scattering length of the atoms for neutron and x-ray
stored in a matrix, first row is neutron,
second row is for x-ray.
- Form factor of the site stored in a matrix, first row is the magnetic form factor for
neutrons, the second row is the charge form factor for x-ray
- Atomic number in a row vector.
- Atomic mass (N+Z) for isotopes and -1 for natural
distribution of isotopes stored in a row vector.
- Isotropic displacement factors in units of Å.
Definition is the same as in
FullProf, defining the
Debye-Waller factor as which is
included in the structure factor as .