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.

 

B11, B22, B33

Anisotropic displacement (temperature) parameters (  ) are all refinable for X-ray or nuclear Neutron scattering.

 

 

Colour notes