CrysTBox - CELL file

Create your own material

Unlike CIF, cell is much simpler format and, therefore, you can easily read, create and modify your materials.

File specification

General file specification is quite simple:

  • file extension is expected to be '.cell'
  • lines beginning with '#' or '%' are considered comments
  • white characters between lines or individual numbers are ommited

Material specification

The material is expected to be defined using a unit cell. Its parameters should be written at separate lines as follows:
  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 atomic position

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
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