McGill Keith J, Asadi Mojgan, Karakasheva Maria T, Andrews Lawrence C, Bernstein Herbert J
Dowling College, 1300 William Floyd Parkway, Shirley, NY 11967, USA.
Micro Encoder Inc., 11533 NE 118th Street, Kirkland, WA 98034, USA.
J Appl Crystallogr. 2014 Jan 30;47(Pt 1):360-364. doi: 10.1107/S1600576713031014. eCollection 2014 Feb 1.
A database of lattices using the 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 , 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.
一个使用尼格利约化晶胞表示作为搜索键的晶格数据库，比旧技术提供了更强大、更完整的搜索功能。搜索是通过使用尼格利约化在[具体空间]中的拓扑嵌入来找到探针晶胞与其他晶胞之间的距离来实现的，这样就能找到所有代表相似晶格的晶胞。这种嵌入提供了单位晶胞之间距离的首个完全线性度量。将结果与基于旧晶胞的搜索算法的结果进行比较表明，新方法具有显著价值。
