Transform Structure

Transform structure

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Transform Structure

TRANSTRU can transform a structure in two ways:

To a lower symmetry space group. The transformed structure is given in the low symmetry space group basis, taking care of all possible splittings of the Wyckoff positions.
With an arbitrary matrix. The structure, including the cell parameters and the atoms in the unit cell, is transformed with an arbitrary matrix introduced by the user.

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

Structure Data [in CIF format]	HINT: [ The option for a given filename is preferential ]
High Symmetry Structure	# 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 1a 0.0 0.0 0 Ti 2 1b 0.5 0.5 0.5 O 3 3c 0.5 0.0 0.5
	Transform structure to a subgroup basis
	Transform structure with an arbitrary matrix

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