A search for non-crystallographic symmetry in a structural model is done on two levels
Examples:
bucky.spf gives pointgroup Ih for C60.
c476.spf gives pointgroup Td for C476.
Note:
Example: CALC NONSYM 0.5
================================================================================ SYMMOL: Search for (additional) Molecular Symmetry ================================================================================ Molecular Symmetry see: T. Pilati & A. Forni, J.Appl.Cryst. (1998), 31, 503-504 For CSM, see: H. Zabrodsky et al. (1993) JACS, 115, 8278-8298 ================================================================================ Resd # Inertial Moments Degree Symbol CSM RMS Tol -------------------------------------------------------------------------------- 1 116. 116. 115. 3 Oh 0.0105 0.0102 0.10 Symmetry element CSM and Max.Diff. Symmetry element CSM and Max.Diff. 1 [E ] x,y,z 0.0000 0.0000 2 [C3 ] y,z,x 0.0042 0.0080 3 [C2 ] -x,-y,z 0.0063 0.0086 4 [C4 ] x,z,-y 0.0105 0.0144 5 [C2 ] x,-y,-z 0.0084 0.0130 6 [C2 ] -x,y,-z 0.0063 0.0086 7 [Cs ] x,y,-z 0.0063 0.0086 8 [Ci ] -x,-y,-z 0.0000 0.0000 9 [C3 ] z,x,y 0.0042 0.0080 10 [C3 ] -y,z,-x 0.0098 0.0125 11 [C2 ] z,-y,x 0.0073 0.0106 12 [C3 ] -y,-z,x 0.0070 0.0121 13 [C3 ] y,-z,-x 0.0070 0.0121 14 [S6 ] y,-z,x 0.0098 0.0125 15 [S6 ] -y,-z,-x 0.0042 0.0080 16 [C3 ] z,-x,-y 0.0070 0.0121 17 [C4 ] -y,x,z 0.0084 0.0129 18 [C3 ] -z,x,-y 0.0070 0.0121 19 [C3 ] -z,-x,y 0.0098 0.0125 20 [S6 ] -z,x,y 0.0070 0.0121 21 [S6 ] -z,-x,-y 0.0042 0.0080 22 [C2 ] -x,-z,-y 0.0000 0.0000 23 [C2 ] -z,-y,-x 0.0031 0.0069 24 [C2 ] -y,-x,-z 0.0031 0.0069 25 [C4 ] -z,y,x 0.0084 0.0129 26 [C2 ] y,x,-z 0.0073 0.0106 27 [C4 ] x,-z,y 0.0105 0.0144 28 [S6 ] -y,z,x 0.0070 0.0121 29 [S6 ] z,x,-y 0.0098 0.0125 30 [Cs ] x,-y,z 0.0063 0.0086 31 [S6 ] y,z,-x 0.0070 0.0121 32 [S6 ] z,-x,y 0.0070 0.0121 33 [Cs ] -x,y,z 0.0084 0.0130 34 [C4 ] y,-x,z 0.0084 0.0129 35 [C2 ] -x,z,y 0.0084 0.0130 36 [C4 ] z,y,-x 0.0084 0.0129 37 [Cs ] x,-z,-y 0.0084 0.0130 38 [S4 ] -z,-y,x 0.0084 0.0129 39 [S4 ] -y,x,-z 0.0084 0.0129 40 [S4 ] -x,z,-y 0.0105 0.0144 41 [S4 ] z,-y,-x 0.0084 0.0129 42 [Cs ] -y,-x,z 0.0073 0.0106 43 [Cs ] z,y,x 0.0031 0.0069 44 [Cs ] y,x,z 0.0031 0.0069 45 [Cs ] x,z,y 0.0000 0.0000 46 [S4 ] y,-x,-z 0.0084 0.0129 47 [S4 ] -x,-z,y 0.0105 0.0144 48 [Cs ] -z,y,-x 0.0073 0.0106
In general there will be three outcomes of a NONSYM analysis:
CALC NONSYM