MAXRD SYMBOL

ExpandCrystal

ExpandCrystal[crystal]
expands the asymmetric unit of crystal to the complete the unit cell.

ExpandCrystal[crystal,{A,B,C}]
completes the unit cell of crystal and expands it to a structure of A×B×C unit cells.

Details and OptionsDetails and Options

  • Options:
  • "DataFile"FileNameJoin[{$MaXrdPath,"UserData","CrystalData.m"}]path to data file
    "ExpandIntoNegative"Falsewhether to place the origin at the middle of the new structure (True) or at the ) corner (False)
    "FirstTransformTo"Falseapply UnitCellTransformation before expanding
    "IgnoreSymmetry"Falsewhether to skip symmetry expansion of coordinates
    "IncludeBoundary"Trueinclude atoms generated on the outer boundary
    "NewLabel"""set a custom crystal label
    "StoreTemporarily"Falsewheter to store the new crystal in $CrystalData or temporarily