SPGGEN: A computer program for retrieval of space-group information in several settings and generator-containing space-group symbols

Uri Shmueli*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

A brief outline of the algorithm for the derivation of a space group is followed by a detailed description of the explicit space-group symbols here employed. These space-group symbols are unique insofar as they contain explicitly the generators of the space group dealt with. Next, the implementation of the above in a computer program, SPGGEN, is briefly discussed and the options presented by the program are outlined. Briefly, these options are (i) conventional derivation of the space group from an explicit symbol, including a user-defined one; (ii) such derivation from the conventional space-group number only; (iii) introduction of a general setting into the derivation; (iv) introduction of a Cartesian setting into the derivation; and (v) treatment of some non-conventional settings of orthorhombic space groups. This is followed by a detailed comparison with International Tables for Crystallography, Vol. A, and by examples of the output of SPGGEN. A complete tabulation of the explicit three-dimensional space-group symbols is readily accessed.

Original languageEnglish
Pages (from-to)1370-1376
Number of pages7
JournalJournal of Applied Crystallography
Volume49
Issue number4
DOIs
StatePublished - 1 Aug 2016

Keywords

  • Cartesian setting
  • computer programs
  • explicit symbols
  • general setting
  • generators
  • space groups

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