POWDER CELL - A PROGRAM FOR THE REPRESENTATION AND MANIPULATION OF CRYSTAL-STRUCTURES AND CALCULATION OF THE RESULTING X-RAY-POWDER PATTERNS

Authors
KRAUS W NOLZE G
Citation
W. Kraus et G. Nolze, POWDER CELL - A PROGRAM FOR THE REPRESENTATION AND MANIPULATION OF CRYSTAL-STRUCTURES AND CALCULATION OF THE RESULTING X-RAY-POWDER PATTERNS, Journal of applied crystallography, 29, 1996, pp. 301-303
Citations number
10
Categorie Soggetti
Crystallography
Journal title
Journal of applied crystallography → ACNP
ISSN journal
00218898
Volume
29
Year of publication
1996
Part
3
Pages
301 - 303
Database
ISI
SICI code
0021-8898(1996)29:<301:PC-APF>2.0.ZU;2-E
Abstract
The main component of this program is a simultaneous representation of the unit cell and the calculated powder pattern. It allows the manipu lation of the crystal structure by moving selected atoms of the asymme tric unit. The resulting powder pattern can be directly compared to ex perimental data in order to obtain reliable starting values for furthe r computations in refinement programs.