MAXRD SYMBOL

$CrystalData

$CrystalData
is an association containing data on crystals or compounds for calculation purposes.

DetailsDetails

  • The Keys of $CrystalData are strings labelling the crystal, compound or experiment. The Values are themselves associations organised in the following structure (items in bold are required):
  • Chemical formula (in string format) Wavelength Number of formula units per unit cell Space group Lattice parameters Atom data (list)     Element     Occupation factor     Fractional coordinates     (An)isotropic displacement parameters (ADPs)     ADP type Additional notes (if any)
  • To find out which cif data labels are used in the import process, please see the details of ImportCrystalData.
  • There are 30 data entries included in this package. Use ImportCrystalData to add additional data.
  • Supported thermal parameter types are "U" and "B".
  • $CrystalData is loaded from:
    • Click for copyable input
  • To remove entries from $CrystalData, one can use KeyDropFrom[$CrystalData,crystal].