MAXRD SYMBOL
SymmetryEquivalentPositions
SymmetryEquivalentPositions[group,{x,y,z}]
returns a list of coordinates that are equivalent to {x,y,z} under the symmetry of group.
SymmetryEquivalentPositions[group,{{x1,y1,z1}{x2,y2,z2},…}]
returns a list of coordinates, each entry containg the equivalents of {x,i,z}i under the symmetry of group.
Details and Options
- group may be a point group, a space group or the name of a crystal (entry) in $CrystalData. If not a point group, the function GetLaueClass will be used on input.
- SymmetryEquivalentPositions[group] is equivalent to SymmetryEquivalentPositions[group,{"x","y","z"}], i.e. general coordinates.
- Options include:
-
"RationaliseThreshold" 0.001 discrepancy threshold for converting a real number to a fraction used in special positions "UseCentring" True whether to use centring vectors to generate symmetry equivalent positions - The fractions that appear in special positions are:
