ICSD for WWW

Xtal-3d commands


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 ct NB-O 1.911,0,0,0.7 nx2 tt p bo NB-O 
Note the optional expert command line labelled "X". This would change (ct) all NB atoms to radius 1.911 and colour 70% pure red (RGB). Two unit cells would be drawn along x (nx2), with semi-transparent (tt) polyhedra (p) for all NB-O bonds.

Explicit xtal-3d commands

  • 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 0,1,0 = 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)
  • xt x,y,z,x,y,z,x,y,z = semi-transparent plane thru 3 points
  • =someViewer = use VRML viewer someViewer to display
  • NOTE: last line of *.ccl file can be 'X list-of-commands'
  • * indicates the usual default choice.

    Reference Plane

    You can draw one or more semi-transparent reference planes through 3 points x,y,z with the command xt x1,y1,z1,x2,y2,z2,x3,y3,z3 eg xt 0,0.5,0,1,0.5,0,1,0.5,1 to draw a plane through points 0,0.5,0 etc


    The ICSD database is copyright 2007 by Fachinformationszentrum (FIZ) Karlsruhe (c)2007 FIZ Karlsruhe Please report technical problems with ICSD for WWW to hewat@ill.fr (Alan Hewat).