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Sample Drawings from DRAWxtl

Many types of drawings can be made with DRAWxtl. Click on any of the following pictures to see it in a larger scale. If your Web browser includes a VRML plugin, you may view an interactive version of these drawings by clicking on the active VRML link.


In this diagram, the new Fourier contouring facility is used to show the Fo - Fc Fourier combined with atom spheres in the vicinity of a BO3 triangle in the painite (CaZrBAl9O18) structure using data kindly supplied by Professor Thomas Armbruster, Berne. The blue mesh contours are at a height of 0.35 e/A3. Click on this active area for the VRML version. To see the input file that produced this diagram, press here. Note that this Fourier is calculated by DRAWxtl.
Fourier example

K2NiF4 structure
This diagram demonstrates magnetic spin vector arrows in the structure of K2NiF4. Click on this active area for the VRML version. To see the input file that produced this diagram, press here. The mechanism for arrow generation can easily handle the case where the magnetic cell is a supercell of the nuclear cell.

This diagram of stishovite (or rutile) shows a polyhedral diagram with octahedra on the left and a ball-and-stick model on the right. This diagram was made using the enhanced functionality of the frame command. Click on this active area for the VRML version. To see the input file that produced this diagram, press here.
Stishovite"

Adsorbed example
Using the extra functions of the frame command, the tetrahedral framework in this diagram has space group Cm; whereas the adsorbed propylene molecules have space group C1. Click on this active area for the VRML version. To see the input file that produced this diagram, press here.

This diagram of silicate, or orthorhombic, perovskite demonstrates mixed polyhedral and ball diagrams. Click on this active area for the VRML version. To see the input file that produced this diagram, press here.
Perovskite diagram

SHELX example
This diagram, which is taken from one of the SHELX sample problems, demonstrates thermal ellipsoids, with the optional cutout. Click on this active area for the VRML version. Note that the VRML version does not include ellipsoid cutouts as seen in the POV view. To see the input file that produced this diagram, press here. Note that the structural parameters are imported from a SHELX 'res' file, and that a 'dashed' bond is used.

This diagram demonstrates the complex polyhedra that can be drawn. Corners of the polyhedra in this zeolite represent the tetrahedral positions in this zeolite, not anion positions. Click on this active area for the VRML version. To see the input file that produced this diagram, press here. Note the addition of two dummy atoms that serve as centers for the polyhedra.
Faujasite

Buckyball diagram=
This buckyball diagram shows a ball-and-stick diagram, with a 'phong' reflection from the spheres. Click on this active area for the VRML version. To see the input file that produced this diagram, press here.

Please send comments to Larry Finger, Martin Kroeker, or Brian Toby.