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).