Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2014 Jan 30;47(Pt 1):360-364.
doi: 10.1107/S1600576713031014. eCollection 2014 Feb 1.

The geometry of Niggli reduction: SAUC - search of alternative unit cells

Keith J McGill  1 , Mojgan Asadi  1 , Maria T Karakasheva  1 , Lawrence C Andrews  2 , Herbert J Bernstein  1
Affiliations

The geometry of Niggli reduction: SAUC - search of alternative unit cells

Keith J McGill et al. J Appl Crystallogr. .

Abstract

A database of lattices using the G6 representation of the Niggli-reduced cell as the search key provides a more robust and complete search than older techniques. Searching is implemented by finding the distance from the probe cell to other cells using a topological embedding of the Niggli reduction in G6, so that all cells representing similar lattices will be found. The embedding provides the first fully linear measure of distances between unit cells. Comparison of results with those from older cell-based search algorithms suggests significant value in the new approach.

Keywords: Bravais lattice determination; Niggli reduction; computer programs.

PubMed Disclaimer

Figures

Figure 1
Figure 1
Query box from the SAUC web site at http://iterate.sf.net/sauc.
Figure 2
Figure 2
Partial results from a SAUC web site query.
See this image and copyright information in PMC

References

    1. Allen, F. H., Kennard, O., Motherwell, W. D. S., Town, W. G. & Watson, D. G. (1973). J. Chem. Doc. 13, 119–123.
    1. Andrews, L. (2001). C/C++ Users J. 19, 40–49.
    1. Andrews, L. C. & Bernstein, H. J. (2012). arXiv: 1203.5146. http://arxiv.org/abs/1203.5146.
    1. Andrews, L. C. & Bernstein, H. J. (2014). J. Appl. Cryst. 47, 346–359. - PMC - PubMed
    1. Andrews, L. C., Bernstein, H. J. & Pelletier, G. A. (1980). Acta Cryst. A36, 248–252.