for atomic-structure display
for crystal morphology
for normal-coordinate vibrational analysis
crystallographic conversion and utility
Software for Windows, Macintosh and Linux
Full Color Stereographic Viewing with Shutter Glasses
ATOMS and SHAPE for Windows now have the capability to display 3D images for viewing stereographically with shutter glasses (true 3D). Many shutter-glasses packages are now available for under $100, for use with popular graphics cards and CRT monitors (shutter glasses currently do not work with flat-panel displays). See the nVidia site (www.nvidia.com) for some vendors of shutter glasses, or search on the WWWeb. Any package which supports OpenGL games should work with ATOMS and SHAPE. Note that you must have a software driver for your particular graphics card – nVidia supplies these for their cards, and drivers for other cards may be supplied by the glasses vendors. After installing the glasses according to vendors instructions, go into the Full-Screen 3D mode in ATOMS or SHAPE and turn on stereo.
ATOMS is a program for drawing all types of atomic structures, including crystals, polymers and molecules. It can make fully "three-dimensional" color drawings using the latest system software, or it can make simple schematic black-and-white drawings for reproduction on a small scale in publications - or virtually anything between these extremes.
The representation can be ball-and-stick, wire-frame, interpenetrating atoms (space-filling), coordination polyhedra, or combinations thereof. A separate thermal ellipsoid mode draws atoms and bonds in the style of ORTEP. Solid ellipsoids can also be shown in the 3D mode. Drawings can be orthographic or perspective, and stereopairs can be automatically drawn. Anaglyphs (two-color superimposed stereopairs) can also be drawn in wire-frame representation. Atoms and bonds can be labelled automatically. Atomic vectors can show magnetic spins (using Shubnikov symmetry if desired) or any other vectorial properties, and may also be used to show atomic displacements in vibrational modes (using output from VIBRATZ - see below). A library of 13 basic inorganic crystals is now included at no charge, along with other sample structures.
ATOMS will use lattice translations and space-group symmetry to produce as many generated atoms as desired for a crystal or polymer, using any of several boundary options: 1) unit cell; 2) chosen crystal forms; 3) translations (unit-cell) limits; 4) slice (growth layer); 5) sphere; or 6) isolated molecules. Bonds and polyhedra are located automatically, from minimal specifications. After generation of all atoms, it is possible to move or otherwise modify individual atoms. Molecules can be isolated in crystal structures and multiple structure fragments can be rotated and translated independently.
There are many options for rotation in real-time and analytically, including alignment on crystal vectors and/or faces. The drawing can be scaled automatically for a specified frame, or in absolute units.
ATOMS will import several kinds of atomic-coordinate files (see File Formats Supported). A free-form input option makes it easy to read most other text files containing atomic coordinates.
Printed and file output is made at the maximum resolution of the printer or other device, scaled automatically to the specified frame if desired. Output to a PostScript printer can be made directly in the PostScript language for maximum speed and resolution. Windows and Mac versions of ATOMS will both write Encapsulated PostScript, VRML (3D), PNG raster and HPGL files. The Windows version will write Windows metafiles (enhanced), and .BMP, .PCX, .TIF or .PNG raster files. The Macintosh version will write PICT files as either Pictures (metafiles)or bitmaps and .PNG raster files. All output may be either color or black-and-white. Colors for color display and output are separate from gray shades for black-and-white output.
New for Version 5.0. The new "Cavities" display mode shows open space in crystals - see the drawing above (zeolite ZSM5). You can display or print simulated powder diffractograms or precession photographs, or print out the structure factors and powder intensities. Hachure patterns for polyhedra and atoms improve the ability to differentiate types in black-and-white drawings. There are many user interface improvements, including rotation with the mouse.
New for Version 5.1. Over 20 additions and extensions from V5.0, including layer expansion (e.g. for modeling clay minerals), new options for locating molecules, and extensions to both 2D and 3D drawing.
New for Versions 6.0 and 6.1. Additions include rotation movies, POV-Ray files, magnetic wave vector simulation, randomized atom properties for simulating solid solutions, new atom deletion tool, general planes and cylinders in 3D mode and z-matrix input for generation of molecules.
New for Versions 6.2 and 6.3. Additions include half-and-half bond coloring, movable labels, hydrogen atom location, animation of motion in VIBRATZ files and others.
ATOMS for Windows V6.3. This is a 32-bit program which will run on Windows NT/2000/XP or Windows 95/98/ME.
ATOMS for Macintosh V6.3. “Carbonized” version for PowerPC will run on either System 9 or System X. Native Intel version will run only on System X.
ATOMS for Linux/GTK V6.3. For Intel x86. Requires Mesa OpenGL libraries (usually supplied with OS).
Library of over 220 Minerals. This library includes the data files used for the structure illustrations in the 8th edition of Dana's System of Mineralogy (Dana's New Mineralogy - John Wiley).
View some ATOMS images in raster format (may take some time to download).
Color quality in 3D files is less than ideal because of the necessity to keep
file size small.
Carnallite. The full image is 32K
MnO (FCC) magnetic structure (3D). The full image is 16K
Garnet. The full image is 32K
Okenite. The full image is 35K
ORTEP drawing. The full image is 16K
Fullerene. The full image is 48K
Space-filling (3D) The full image is 38K
Epidote - Hachures for atoms and polyhedra. The full image is 12K
MgO6 coordination in Forsterite. The full image is 14K
Albite twin in low albite (NaAlSi3O8). The full image is 44K
SHAPE for crystal morphology
SHAPE is a program for drawing the external morphology (faces) of crystals and quasi-crystals, and also for drawing sections of crystals. It will draw any single crystal and most twins and epitaxial intergrowths. You enter the crystal axis lengths and angles, the symbol for the crystal class, and one face of each form (symmetry equivalent set). The crystal can be rotated and scaled. A stereonet can be displayed with the crystal, or stereopairs can be drawn automatically. Screen display and hard copy of even complex, interpenetrating intergrowths may be made in final finished form, with no extraneous lines.
Quasi-crystals are crystal-like shapes with non-crystallographic symmetry such as icosahedral. SHAPE comes with an auxilliary program for generating the Cartesian symmetry matrices for any point symmetry group - the matrices for pentagonal and icosahedral groups are provided already.
Shape can draw sections through any crystal, at any orientation and depth. Moreover, sections can be draw sequentially at given time intervals for modelling crystal growth in section. The growth rates of individual forms can be constant with time, or can follow a general exponential growth-rate equation. This can be used to model the growth of twins, epitaxial intergrowths and even intergrowths of non-related crystals.
Symmetry-consistent striations may be drawn on any or all forms. Central distances, which determine face sizes, can be changed interactively with the mouse. Anaglyph (two-color stereopair) mode allows 3D viewing with standard red-green glasses. Faces can be labeled with indices or form letters.
Note: SHAPE Standard Edition (lacking quasi-crystals and sections) is no longer offered separately.
New for Version 6.0. The 3D display mode, which uses the OpenGL system software can give greater realism and allows shaded depiction of interpenetration twins and epitaxial intergrowths. In this mode it is possible to show symmetry elements, that is rotation axes and mirror planes. VRML (3D) files also can now show symmetry elements. The Donnay-Harker Morphology option can produce a list of forms with central distances dependent on the reticular density or X-ray d-spacing. The mouse cursor can be used to identify faces, resize faces (forms) or rotate the crystal. New forms can be added to truncate edges or corners selected with the mouse. A new Dialog Bar makes some common functions more accessible. Basic crystallographic data can now be imported from a number of external file types (see File Formats Supported).
New for Version 7.0 - 7.2. Additions include POV-Ray files and rotation movies.
SHAPE for Windows V7.2. This is a 32-bit program which will run on Windows NT/2000/XP or Windows 95/98/ME.
SHAPE for Macintosh V7.2. This version runs on Mac OS 8&9 or OS X. Both Power PC and Native Intel versions are included.
SHAPE for Linux/GTK V7.2. For most Intel x86 Linux OS’s (requires Mesa OpenGL libraries).
Crystal Libraries for SHAPE. The main library (700+ crystals) and supplementary library (200+ crystals), are based on the historical sets of wooden models designed in the 19th century by P. Groth and marketed by F. Krantz. Compiled by Ulrich Burchart.
Cubic multiface. The full image is 13K
Hourglass zoning. The full image is 16K
Icosahedron. The full image is 7K
Calcite twin. The full image is 7K
Phillipsite twin. The full image is 16K
Striated pyrite. The full image is 10K
Tourmaline. The full image is 6K
This program will do a complete normal-coordinate calculation on any molecule or crystal, using traditional valence force constants and/or Urey-Bradley force constants.
Input is: 1) the space group for crystals or polymers or the point group for molecules, selected from complete lists; 2) unit-cell parameters for crystals; 3) coordinates of the atoms, either a symmetry-unique set or all atoms; 4) specifications for force constants in terms of atom types (typically atomic numbers) and bond distance and angle limits.
The calculation is ultimately done in Cartesian coordinates, not internal coordinates, so there is no need to limit the number of force constants or to provide redundancy equations. Force-constant specifications can be easily transferred between structures. Forces may also be entered in the form of a Cartesian matrix, so that any (short-range) potential-energy function may be used.
Input data can be read from files with many crystallographic and molecular formats (see File Formats Supported).
Output is: 1) a complete list of frequencies of the fundamental vibrational modes (optical or kappa=0 modes in the case of crystals); 2) atomic motions in each mode; 3) potential-energy distribution; 4) plot of the structure with atomic motions; 5) synthetic infrared and Raman spectra.
VIBRATZ for Windows will run on any 32-bit Windows operating system. VIBRATZ for Mac will run on OS 8/9 or OS X (PPC and INTEL versions both supplied). VIBRATZ for Linux/GTK is for Intel x86.
VIBRATZ 2.0 has many additions, including: improved least-squares methods; Badger's rule variation of bond forces; new atom-by-atom options for force specification; potential-energy-distribution curves; z-matrix input for atomic positions and display of observed spectra.
New for V2.1. Multiple isotope configurations and conversion of Cartesian forces from GAUSSIAN or other programs to valence (internal) forces.
Data can be imported from (and exported to) several popular crystallographic file formats (see File Formats Supported), through a "free-form" file input, or entered manually.
You can convert to a sub-cell or super-cell or simply translate to a different origin or interchange axes; or any combination of these. You can convert to a sub- or super- symmetry group, or even a non-related space group. When converting to a sub-cell or to higher symmetry the positions of presumably coincident or superimposed atoms are averaged, and when converting to a super-cell or lower symmetry the extra symmetry-unique atoms which may be required are generated. In any case the result is a set of symmetry-unique atoms for the target cell and symmetry, suitable for entry into crystallographic software such as Fourier analysis, least-squares refinement or structure drawing.
Other features include computation of bond lengths and angles; simulation of powder diffractograms and precession photographs; transformation and reorientation of anisotropic temperature factors and magnetic or other vectors; and transformation of (hkl) index data, such as diffraction data.
Cryscon is shareware – the registration fee is $60.
The following external formats are supported for input by ATOMS, SHAPE, VIBRATZ and CRYSCON (with some exceptions - for example non-crystallographic formats are not supported by SHAPE and CRYSCON). The various Shape Software programs can read files written by each other. CRYSCON can write crystallographic information in all the applicable formats. New formats are periodically added.
CCDC FDAT - files from the Cambridge Crystallographic Data
SHELX (.INS) - files from the program system of G. Sheldrick.
CIF - Crystallographic Information Files. Includes mmCIF.
DBWS/LHPM - Rietveld input files.
ICSD Inorganic Crystal Structure Database files.
Original - available on-line through several institutions
RETRIEVE and FINDIT – recent and current CDROM software formats
CAN/SND - files from Canadian NRC
WWW - sample database on line
ORTEP - original or ORTEP II atom information.
XTLVIEW - Drawing program.
PDB - Protein Data Bank files.
RIETAN - Rietveld program files.
GSAS - Los Alamos Lab system - may include magnetic vectors.
AM MINERAL. - Data files from the American Mineralogist structure data base.
FULLPROF - All-purpose refinement program - may include magnetic vectors.
IZA Zeolites. International Zeolite Association files.
Free-form This allows input of atomic coordinates and other information from almost any source.
VRML (Virtual Reality Modeling Language) files contain 3-dimensional information which is intended to recreate virtual worlds of all types. VRML files are platform-independent. Both ATOMS and SHAPE will write files of this type. The structures or crystals can be rotated and rescaled. In order to view such files, you need a 3-D plug-in for your Web Browser, or a stand-alone viewer. The CosmoPlayer and Cortona viewers are among the most popular plug-ins for Internet Browsers. See the VRML Repository for the latest information on VRML viewers.
View some VRML (3D) files. Requires a 3D plug-in and may take some time
Forsterite fragment (ATOMS). The full image is 19K
Cavities in zeolite ZSM5 (ATOMS). The full image is 264K
Calcite twin (SHAPE). The full image is 38K
Symmetry elements in crystal class b3m (SHAPE). The full image is 37K
Demos for Macintosh PowerPC - for OS 9 through OS 10.4)
New – Demos for Macintosh Intel computers (for OS 10.4)
Demos for Linux/GTK.
Linux Demos all use the GTK environment (Intel x86 processor).
As of 2003, all new versions of Shape Software programs are based on the wxWidgets cross-platform development framework, rather than the Microsoft Foundation Classes.
Bound instruction manuals have been discontinued. Each program has a manual in PDF form, which can be printed out. The Help system provided for each program contains all the material in the instructions.
The following prices are for distribution by CDROM or directly by email. The instruction manual is included in electronic PDF form (see www.adobe.com for the free Abobe Acrobat reader).
For Linux versions, please download the demos and install before ordering.
ATOMS - Windows V6.3.....................................$380
ATOMS - Macintosh V6.3...................................$380
ATOMS - Linux V6.3.......................................$380
ATOMS - Library of 200+ Mineral Structures...............$100
SHAPE - Windows V7.2 ....................................$280
SHAPE - Linux V7.2 ......................................$280
SHAPE - Macintosh V7.2 ..................................$280
SHAPE - Libraries
1) Groth/Krantz Library of over 700 crystals........$100
2) Groth/Krantz Supplementary Library
of over 200 crystals.............................$ 80
VIBRATZ - Windows V2.1...................................$380
VIBRATZ – Macintosh V2.1.................................$380
VIBRATZ - Linux V2.1.....................................$380
CRYSCON – Windows, Linux or Mac V1.2 - SHAREWARE
see above for download...........................$ 60
Go to the SHOPPING CART for direct credit-card purchase.
For UPDATES, email with your old version number(s) and/or purchase date.
SHAPE has been marketed since 1987, and ATOMS since 1989. Both are in use in universities and research laboratories throughout the world.
As always, technical support is free.
Prices include shipping by air mail. Above prices are for use by one person at a time. Departmental site licenses, for use by up to 12 persons at a time in a single department or institute, are double the above prices. Inquire about other types of license or pricing packages.
Updates. Call or email with your old version number for update pricing.
We accept American Express, VISA or MasterCard; company or institutional purchase orders; postal money orders: and personal checks (U.S.A. only). Non-U.S.A. customers please use credit card, or send an international money order, or check or draft on a U.S. Bank (the bank routing number must be written on check or draft).
521 Hidden Valley Road
Kingsport, TN 37663 USA
Phone (423) 239-4771
Fax (423) 239-6360
or (423) 239-3003