TY - JOUR
T1 - SPGGEN
T2 - A computer program for retrieval of space-group information in several settings and generator-containing space-group symbols
AU - Shmueli, Uri
N1 - Publisher Copyright:
© International Union of Crystallography, 2016.
PY - 2016/8/1
Y1 - 2016/8/1
N2 - 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.
AB - 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.
KW - Cartesian setting
KW - computer programs
KW - explicit symbols
KW - general setting
KW - generators
KW - space groups
UR - http://www.scopus.com/inward/record.url?scp=84980554011&partnerID=8YFLogxK
U2 - 10.1107/S1600576716007330
DO - 10.1107/S1600576716007330
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AN - SCOPUS:84980554011
SN - 0021-8898
VL - 49
SP - 1370
EP - 1376
JO - Journal of Applied Crystallography
JF - Journal of Applied Crystallography
IS - 4
ER -