Crystal Lattice Structures: Reference Date: 1 Jan 1996
Last Modified: 21 Oct 2004

About XYZ Files

The various figures showing the atomic positions were generated from files using the XYZ format. These files have a rather simple structure: The number of atoms is on the first line, a title is on the second line, and subsequent lines are of the form:

Atomic Symbol   X position  Y position  Z position
where "Atomic Symbol" is the one or two letter abbreviation for the element and "[XYZ] position" are the Cartesian coordinates of the atom in Angstroms.

The pictures of the atomic structure were produced by XMol (version 1.3.1, Minnesota Supercomputer Center, Inc., Minneapolis MN, 1993).

We use the XYZ format for our position files. To get the same colors that we have, you'll need our xyz.types file, which is normally stored in the xmol support directory. If, for example, this is ~/xmol/inputdat, put the line

xmol*supportDir: ~/xmol/inputdat

in your .Xdefaults file.

Note: The bond and atom sizes, and the orientation of the "Active" window, won't look exactly like our pictures. Use the Xmol buttons to adjust the view to your satisfaction.

XYZ format files can be used by other viewers, in particular RasMol, a freeware molecule viewer. RasMol runs on PCs and Macs as well as X11/Unix platforms, and can produce shaded molecules. Either Xmol and RasMol can be configured as a viewer to run with your favorite web browser.

Go back to Crystal Lattice Structure page.

Structures indexed by: This is a mirror of an old page created at the
Naval Research Laboratory
Center for Computational Materials Science

The maintained successor is hosted at
and published as
M. Mehl et al., Comput. Mater. Sci. 136 (Supp.), S1-S828 (2017).