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STRUCTURE TIDY– a computer program to standardize crystal structure data
Abstract
A computer program has been written for the purpose of standardizing crystal structure data according to rules formulated by Parthé & Gelato [Acta Cryst. (1984). A40, 169–183]. From input consisting of space-group symbol, unit-cell parameters and positional coordinates of the atoms, a reordered and renumbered list of standardized atom coordinates is obtained. The space group is now in the standard setting and the cell is reduced if applicable. The origin and the orientation of the coordinate system have been chosen in such a way as to minimize the standardization parameter Γ. A second standardization parameter, based on the position of the centre of gravity of the atoms in the asymmetric unit, is introduced. The Wyckoff sequence, obtained from the standardized structure data, can be used to recognize structures which are isopointal. An example of the application of STRUCTURE TIDY is given.
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Cited by
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
Momma, K., & Izumi, F. (2011) · Journal of Applied Crystallography · doi:10.1107/s0021889811038970 · Cited by 26,054
Cheetham, A. K., & Seshadri, R. (2024) · Chemistry of Materials · doi:10.1021/acs.chemmater.4c00643 · Cited by 191
AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes
Hicks, D., Toher, C., Ford, D. C., Rose, F., Santo, C. D., Levy, O., Mehl, M. J., & Curtarolo, S. (2021) · npj Computational Materials · doi:10.1038/s41524-020-00483-4 · Cited by 60
Metadata
- Authors
- Gelato, L. M., & Parthé, E.
- Venue
- Journal of Applied Crystallography
- Published
- 1987-04-01
- Volume
- 20
- Issue
- 2
- Pages
- 139-143
- ISSN
- 0021-8898 (ISSN-L)
- OpenAlex
- W1982590801
- Cited by
- 1,346
- References
- 0
- FWCI
- 8.77
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: STRUCTURE TIDY– a computer program to standardize crystal structure data. https://app.cochat.ai/papers/10.1107/s0021889887086965
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- Gelato, L. M., & Parthé, E. (1987). STRUCTURE TIDY– a computer program to standardize crystal structure data. Journal of Applied Crystallography. https://doi.org/10.1107/s0021889887086965
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