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CrysTBox - Material specification via CELL file

General information
  • materials can be defined via files specifying unit cell
  • file extension is expected to be .cell
  • by default, the files are saved in subdirectory fzuCommon/cellData/unitCells of the directory, where the CrysTBox is installed to
  • file name should reflect file content
  • comments are denoted by '#' or '%'
  • white characters between lines or individual numbers are ommited
Data
The CELL files require the unit cell properties to be stated in the following order:
  1. lattice parameter a [nm]
  2. lattice parameter b [nm]
  3. lattice parameter c [nm]
  4. lattice angle alpha [deg]
  5. lattice angle beta [deg]
  6. lattice angle gamma [deg]
  7. material structure ('HCP', 'FCC', 'BCC', Diamond') or by fractional Miller indices of individual atoms in the unit cell written as decimal numbers or fractions
    • in case of Miller indices, one atom must have coordinates [0 0 0]
    • if there is no atom in [0 0 0] coordinates, all atoms are automatically shifted to fulfill this condition
  8. atomic numbers - either one number if they are all the same for unit cell atoms, or space-separated values - one per each previously stated atom
Examples
File 'Mg HCP.cell' describing Mg HCP unit cell:
# Mg HCP
# Lattice parameters - a, b, c [nm]
0.321
0.321
0.521

# Lattice angles - alpha, beta, gamma [deg]
90
90
120

# Structure
HCP

# Element
12

File 'GaAs.cell' describing unit cell of GaAs compound:
# Lattice parameters - a, b, c [nm]
0.565
0.565
0.565

# Lattice angles - alpha, beta, gamma [deg]
90
90
90

# Positions of atoms in unit cell
[0 0 0]
[0 1/2 1/2]
[1/2 0 1/2]
[1/2 1/2 0]
[1/4 1/4 1/4]
[3/4 3/4 1/4]
[1/4 3/4 3/4]
[3/4 1/4 3/4]

# Element
31 31 31 31 33 33 33 33