Determination of symmetries and idealized cell parameters for simulated structures

被引：168

作者：

Hundt, R

Schön, JC

Hannemann, A

Jansen, M

机构：

[1] Univ Bonn, Inst Anorgan Chem, D-53121 Bonn, Germany

[2] MPI Festkorperforsch, D-70506 Stuttgart, Germany

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 1999年 / 32卷

关键词：

D O I：

10.1107/S0021889898015763

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：413 / 416

页数：4

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