Journal of Applied Crystallography

Volume 32, Part 3 (June 1999)

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J. Appl. Cryst. (1999). 32, 413-416    [ doi:10.1107/S0021889898015763 ]

Determination of symmetries and idealized cell parameters for simulated structures

R. Hundt, J. C. Schön, A. Hannemann and M. Jansen

Abstract: A robust algorithm is presented that determines the symmetries present in an atomic configuration and idealizes the cell parameters according to the crystal system suggested by the symmetries detected. No information besides the coordinates of the atoms within some arbitrary unit cell of the crystal is required.

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