WP assign

Assign Wyckoff Positions

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Assignment of Wyckoff Positions

Assign Wyckoff Positions

Given a space group ITA number, the cell parameters (separated with spaces) and the atom positions, the program WPASSIGN identifies the Wyckoff position of the atom and calcutes the corresponding atomic orbit.

Structure Data [in CIF format]	HINT: [ The option for a given filename is preferential ]
or fill the area	# Space Group ITA number 221 # Lattice parameters 5.0 5.0 5.0 90 90 90 # Number of independent atoms in the asymmetric unit 3 # [atom type] [number] [WP] [x] [y] [z] Ba 1 - 0.0 0.0 0 Ti 2 - 0.5 0.5 0.5 O 3 - 0.5 0.0 0.5

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