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)