xtal-3d commands and file structure


A typical structure file might look like this:


N KNbO3 tetragonal. Hewat (1973) J. Phys. C6, 2559-72

C 4.0000   4.0000   4.0660  90.0000  90.0000  90.0000

S GRUP P 4 m m

A K1     0.0000  0.0000  0.0230

A K2     0.0000  0.0000  1.0180

A NB2    0.5000  0.5000  0.5000

A O3     0.5000  0.5000  0.0440

A O4     0.5000  0.0000  0.5400

A O5     0.5000  0.5000  1.0400

T K1  5  1.04    1.04    1.26

T K2  5  1.04    1.04    1.26

T NB2 5  0.67    0.67    0.31

T O3  5  1.18    1.18    0.58

T O4  5  0.99    0.45    1.00

T O5  5  1.18    1.18    0.58

X NB-O 1.911,0,0,1

Expert commands might be: ct Si,1.2,0,0.7,0 nx2 tt p bo Si-O

This would change all Si atoms to radius of 1.2 and color 70% pure green (RGB). Two unit cells would be drawn along x, with semi-transparent (tt) polyhedrae (p) for all Si-O bonds.


  • pt perspective view*; pf no perspective
  • bt black background*; bf white background
  • at axes* ; af no axes
  • ut unit cell* ; uf no cell
  • dt cell walls ; df no cell walls*
  • et thermal ellipses ; ef spherical atoms* (not tested)
  • st smooth* ; sf not smooth
  • vt very smooth ; vf not very smooth*
  • nt atom names ; nf no names*
  • tt transparent polys; tf solid polys*
  • wt wire frame ; wf solid objects*
  • s small spheres* ; r radii of ions ; i invisible
  • l line bonds ; c cylinder bonds ; n no bonds
  • p polyhedrae* ; b polys+lines ; f polys+cyls
  • nx2 double x-axis ; ny3 and nz2 for multiple cells
  • bmin 1.0 (min bond) ; bmax 2.7 (max bond)
  • A-O B-O = A-O bonds (A-O,F means O or F)
  • A1-O2 0,0.8,0 = A1-O2 bonds with A1 green (RGB)
  • A1-A2 1.7,0,1,0 = valence Ro=1.7 (Acta.C.B41,244)+green
  • ct A,1.9,0,1,0 = at A radius=1.9 color 0,0.7,0 (green)
  • =someViewer = use VRML viewer someViewer to display
  • NOTE: last line of *.ccl file can be 'X list-of-commands'
  • * indicates the usual default choice

    Alan Hewat (hewat@ill.fr)