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To list the contents of a magnetic unit cell, the following input can be supplied to program GEOMETRY in the GSAS suite. This program is run in EXPGUI by selecting the appropriate menu item from the Results menu item. A sample run of GEOMETRY is shown below. User-typed input is emphasized by display in this font: Input. The amount of output generated by this program can be large, so that it may be impossible to see all generated information on the terminal window, even with scrolling. However, all of the generated information is also copied to the GSAS .LST file, where it can be reviewed with a text editor or EXPGUI utility LSTVIEW. Note that results from versions of this program prior to mid-August of 2005 should not be trusted. |
|-----------------------------------------|
| Program GEOMETRY Version MacOSX |
| Compute molecular geometry |
| Get atom group orientations |
| Distributed on Mon Aug 22 15:40:54 2005 |
|-----------------------------------------|
|---------------------------------------------------------------|
| Allen C. Larson and Robert B. Von Dreele |
| Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 |
| Los Alamos National Laboratory, Los Alamos, NM 87545 |
| |
| Copyright, 2000, The Regents of the University of California. |
|---------------------------------------------------------------|
Cell constants
3.92648 3.90846 11.79065 90.00000 90.00000 90.00000
BI(I,1) BI(I,2) BI(I,3) BB(I,1) BB(1,2) BB(1,3)
0.254681 0.000000 0.000000 3.926476 0.000000 -0.000001
0.000000 0.255855 0.000000 0.000000 3.908464 0.000000
0.000000 0.000000 0.084813 0.000000 0.000000 11.790646
Space group P m m m
The lattice is centric primitive orthorhombic Laue symmetry mmm
Multiplicity of a general site is 8
The symmetry of the point 0,0,0 contains 1bar
The equivalent positions are:
( 1) X Y Z ( 2) -X Y Z
( 3) X -Y Z ( 4) -X -Y Z
Print input atoms? (/N) >N
Enter Geometry option (,A,B,H,L,M,N,P,R,S,X) >
Main control Menu for GEOMETRY
A - Compute a dihedral angle
B - Compute a bond angle
H - Compute hydrogen atom positions
L - Ligand rotation angles
M - List spins for all magnetic atoms in unit cell
N - Select new phase
P - Fit a polyhedron to the atom positions
R - define a rigid body
S - Compute standard uncertainty on linear combinations of parameters
X - terminate run >M
Enter phase number >2
New phase selected
All of the following data refer to the current space group symbol
Print input atoms? (/N) >N
Locations and spin directions for all magnetic atoms in the unit cell
Spin vectors are displayed with three different sets of coordinates.
Fractional coordinates have x || a, y || b & z || c with units
of Bohr Magnetron/Angstrom
Input orthogonal coordinates are in Bohr Magnetrons with x || a, y || b*
and z in the a-c plane (z || a x b*)
z||c* orthogonal coordinates are in Bohr Magnetrons with x || a, y in a-b
plane (y || a x c*) and z || c* -- a commonly used orthonormal setting
atom atom position spin direction
# name elem x y z x y z color
1 Fe1a FE+3 0.0000 0.0000 0.0000 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
1 Fe1a FE+3 0.0000 0.5000 0.5000 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
1 Fe1a FE+3 0.5000 0.0000 0.5000 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
1 Fe1a FE+3 0.5000 0.5000 0.0000 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
2 Fe1b FE+3 0.0000 0.0000 0.5000 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
2 Fe1b FE+3 0.0000 0.5000 0.0000 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
2 Fe1b FE+3 0.5000 0.0000 0.0000 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
2 Fe1b FE+3 0.5000 0.5000 0.5000 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
3 Fe2a FE+3 0.0000 0.0000 0.1700 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
3 Fe2a FE+3 0.0000 0.0000 0.8300 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
3 Fe2a FE+3 0.0000 0.5000 0.6700 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
3 Fe2a FE+3 0.0000 0.5000 0.3300 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
3 Fe2a FE+3 0.5000 0.0000 0.6700 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
3 Fe2a FE+3 0.5000 0.0000 0.3300 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
3 Fe2a FE+3 0.5000 0.5000 0.1700 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
3 Fe2a FE+3 0.5000 0.5000 0.8300 Black
input orthogonal -3.4788 0.0000 0.0000
fractional -0.4430 0.0000 0.0000
z||c* orthogonal -3.4788 0.0000 0.0000
4 Fe2b FE+3 0.0000 0.0000 0.3300 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
4 Fe2b FE+3 0.0000 0.0000 0.6700 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
4 Fe2b FE+3 0.0000 0.5000 0.8300 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
4 Fe2b FE+3 0.0000 0.5000 0.1700 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
4 Fe2b FE+3 0.5000 0.0000 0.8300 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
4 Fe2b FE+3 0.5000 0.0000 0.1700 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
4 Fe2b FE+3 0.5000 0.5000 0.3300 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
4 Fe2b FE+3 0.5000 0.5000 0.6700 Black
input orthogonal 3.4788 0.0000 0.0000
fractional 0.4430 0.0000 0.0000
z||c* orthogonal 3.4788 0.0000 0.0000
Enter Geometry option (,A,B,H,L,M,N,P,R,S,X) >X
STOP GEOMETRY terminated statement executed
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