A new algorithm for space-group determination

被引：123

作者：

Hannemann, A ^{[1
]}

Hundt, R ^{[1
]}

Schön, JC ^{[1
]}

Jansen, M ^{[1
]}

机构：

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

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 1998年 / 31卷

关键词：

D O I：

10.1107/S0021889898008735

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An important part of the crystallographic description of crystal structures, whether they belong to synthesized compounds or have been generated by computer, is the assignment of the correct space group. Since this task often proves to be highly nontrivial, we have developed an algorithm which determines the space group and the transformation to the standard setting of a given crystal structure, where no restrictions are placed on the original description of the structure.

引用

页码：922 / 928

页数：7

共 12 条

[1]

Allen M. P., 1987, Computer Simulation of Liquids, DOI DOI 10.1093/OSO/9780198803195.001.0001

[2] THE INORGANIC CRYSTAL-STRUCTURE DATA-BASE [J].

BERGERHOFF, G ;

HUNDT, R ;

SIEVERS, R ;

BROWN, ID .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1983, 23 (02) :66-69

[3] Classification of lattices: A new step [J].

Gruber, B .

ACTA CRYSTALLOGRAPHICA SECTION A, 1997, 53 (pt 4) :505-521

[4]

HANNEMANN A, 1995, P WORKSH NONCR PART

[5] BUNYIP: In search of errant symmetry [J].

Hester, JR ;

Hall, SR .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1996, 29 :474-478

[6]

HUNDT R, 1979, KPLOT PROGRAM PLOTTI

[7] COMPUTER DERIVATION OF THE SYMMETRY ELEMENTS IMPLIED IN A STRUCTURE DESCRIPTION [J].

LEPAGE, Y .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1987, 20 :264-269

[8] THE STANDARDIZATION OF INORGANIC CRYSTAL-STRUCTURE DATA [J].

PARTHE, E ;

GELATO, LM .

ACTA CRYSTALLOGRAPHICA SECTION A, 1984, 40 (MAY) :169-183

[9]

PUTZ H, 1997, UNPUB J SOLID STATE

[10]

SCHON JC, 1996, ANGEW CHEM INT EDIT, V35, P4025

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