Atoms Parameters Refinement Dialog
Label
Identification characters for atom or object.
Ntyp
Link to scattering data of the atom. In general, chemical symbol in upper case to access internal table.
Mag. Rot
Ordinal number of the magnetic rotation matrices applied to the magnetic moment of the atom. To be given only in the case of a magnetic phase
Prog. Vect [IK]
Number of
the propagation vector to which the atom contributes. If the atom is used for all the propagation vectors
in the calculation of structure factor. If
,
the atom contributes to
and to the vector
X, Y, Z
Fractional atomic coordinates.
B
Isotropic displacement (temperature) parameter in Å2
Occ
Occupation number i.e. chemical occupancy × site multiplicity (can be normalised to the multiplicity of the general position of the group).
RX, RY, RZ
Components along the crystallographic axis of the magnetic moments, in units of Bohr magnetons.
IX, IY, IZ
Imaginary components of the Fourier coefficient of magnetic moment, in units of Bohr magnetons.
Mphase
Magnetic
phase of the atom in units of .
The vector corresponding to the Fourier component of the magnetic moments is defined as:
The components of the real, ,
and imaginary,
,
parts are given with respect to a basis of unit vectors along the
crystallographic unit cell.
Anisotropic
displacement (temperature) parameters ( ) are
all refinable for X-ray or nuclear Neutron scattering.