Structure IR Raman and Hyper-Raman Activity

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IR Raman and Hyper-Raman Modes

Symmetry Adapted Modes

The program calculates the symmetry adapted modes for Γ point and classifies them in IR, Raman and Hyper-Raman active modes.

There are two different ways to introduce the input of the program:

OPTION A: Space group

Space group number.
The Wyckoff positions for the atoms in a structure (one have to select this in the next form).

OPTION B: Structure

The structure in BCS format or in CIF file.

Only the default choice for the conventional setting of the space groups is used.

If you are using this program in the preparation of a paper, please cite it in the following form:

Kroumova et. al. Phase Transitions (2003), 76, Nos. 1-2, 155-170.
If you are interested in other publications related to Bilbao Crystallographic Server, click here

OPTION 1: Space group
Enter the sequential number of group as given in International Tables for Crystallography, Vol. A or choose it:

OPTION 2: Structure
Structure Data [in CIF format]	HINT: [ The option for a given filename is preferential ]
Structure	# Comments start with # # Space Group ITA number 167 # Lattice parameters 4.7597 4.7597 12.9935 90 90 120 # Number of independent atoms in the asymmetric unit 2 # [atom type] [number] [WP] [x] [y] [z] Al 1 12c 0.0000 0.0000 0.3523 O 1 18e 0.3065 0.0000 0.2500

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