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Shape Software
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ATOMS
for atomic-structure display
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SHAPE
for crystal morphology
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VIBRATZ
for normal-coordinate vibrational analysis
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CRYSCON
crystallographic conversion and utility
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Software for Windows, Macintosh and Linux
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Contents

ATOMS description
ATOMS images
SHAPE description
SHAPE images
VRML (3D) Files
VIBRATZ description
CRYSCON description
File Formats Supported

Download Demos   

Prices and Ordering Information

Shopping Cart


Update on 3D Stereoscopic Viewing

 

Technology for stereoscopic "true" 3D viewing with moderately-priced hardware has advanced rapidly.  The ATOMS V6.4 and SHAPE V7.3 releases for Windows support many of the new displays through quad-buffered OpenGL and Direct3D.  As of June 2011 ATOMS and SHAPE support Stereo viewing with Direct3D in a window as well as fullscreen. See the Stereo Viewing page for more details.

 


Flash Movie Files.  The ATOMS V6.4 and SHAPE V7.3 releases have the ability to write video or movie files of rotation or vibration in the platform-independent Flash (.SWF) format (animations on this page use such files). 

 

See a flash movie of thermal motion in corundum.

 


ATOMS for atomic-structure display                            Add ATOMS to your Shopping Cart

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 labeled 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 vibrational modes and thermal motion in VIBRATZ files and others.

New for Version 6.4. Now supports 3D stereoscopic viewing with either OpenGL quad-buffering or Microsoft Direct3D (DirectX).

ATOMS for Windows V6.4. This is a 32-bit program which will run on Windows NT/2000/XP/Vista/7 or Windows 95/98/ME.

ATOMS for Macintosh V6.4.   Universal executable file for PowerPC or Intel.

ATOMS for Linux/GTK V6.4.  For Intel x86. 

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).

 Add ATOMS to your Shopping Cart


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                             Add SHAPE to your Shopping Cart

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 auxiliary 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 modeling 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.

New for Version 7.3.  Now supports 3D stereoscopic viewing with either OpenGL quad-buffering or Microsoft Direct3D (DirectX).

SHAPE for Windows V7.3. This is a 32-bit program which will run on Windows NT/2000/XP/Vista/7 or Windows 95/98/ME.  Now supports 3D stereoscopic viewing with either OpenGL quad-buffering or Microsoft Direct3D (DirectX).

SHAPE for Macintosh V7.3.  Universal executable file for PowerPC or Intel.

SHAPE for Linux/GTK V7.3.  For most Intel x86 Linux OS’s with GTK.

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.

Add SHAPE to your Shopping Cart


View some SHAPE images in raster format (may take some time to download).

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


VIBRATZ for normal-coordinate vibrational analysis              Add VIBRATZ to your Shopping Cart

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 - 2.3.  Multiple isotope configurations and conversion of Cartesian forces from GAUSSIAN or other programs to valence (internal) forces.  Calculation of bond-length variation for EXAFS.

 

Add VIBRATZ to your Shopping Cart

 


CRYSCON – general crystallographic conversion utility – Shareware.                            Add CRYSCON to your Shopping Cart

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.

New for version 2.0 is linkage to the FINDSYM program by H. T. Stokes and D. M. Hatch, which will determine the space-group symmetry of atoms in a unit cell.

Cryscon is shareware – the registration fee is $60. 

Download CRYSCON for Windows

Download CRYSCON for Macintosh  

Download CRYSCON for Linux.

Add CRYSCON to your Shopping Cart



File Formats supported

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.

 

COD - Crystallography Open Database. Download files as CIF.
CCDC FDAT  - files from the Cambridge Crystallographic Data Centre.
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.
GAUSSIAN - Atomic coordinates will be read by ATOMS, and complete vibrational information by VIBRATZ from a log file.
Ravel Atoms archive - This is for an XAFS program which is not the same as Shape Software ATOMS. The .inp file format is not the same as the ATOMS free-form format.


VRML (X3D) Files

VRML (Virtual Reality Modeling Language) files contain 3-dimensional information which is intended to recreate virtual worlds of all types.  These files are a subset of the more extensive X3D standard.  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 Web3D.org for the latest information on viewers.

View some VRML (3D) files. Requires a 3D plug-in and may take some time to download  

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


Download Demos – Current Releases


Demos for Windows

ATOMS for Windows V6.4 Demo (3.7M)

SHAPE for Windows V7.3 Demo (3.3M)

VIBRATZ for Windows V2.3 Demo (2.7M)

CRYSCON for Windows v2.0 (Shareware) (2.1M)

SHAPE and ATOMS for Windows require that Microsoft DirectX 9 or later be installed. If you get a message when you start up such as "d3dx9_42.dll not found" you should update to the latest DirectX. The best way to do this is directly from Microsoft:

An alternative, which is not recommended, is to install those files which are needed. As best as can be determined, at least the following are needed:

d3dx9_42.dll

d3d9.dll

d3d8thk.dll

These are usually installed in the \Windows\System32 directory. Installing dll's may require expert knowledge and incorrect installation may damage your system.

Demos for Macintosh - Universal for both Intel and PowerPC

ATOMS for Macintosh  V6.4 Demo (7.0M)

SHAPE for Macintosh V7.3 Demo (5.8M)

VIBRATZ for Macintosh V2.3 Demo (4.9M)

CRYSCON for Macintosh V2.0 (Shareware) (3.0M)

Demos for Linux/GTK.

ATOMS for Linux/GTK V6.4 Demo (13.2M)

SHAPE for Linux/GTK V7.3 Demo (11.0M)

VIBRATZ for Linux/GTK V2.3 Demo (5.1M)

CRYSCON for Linux/GTK V2.0 (Shareware) (4.0M)

Linux Demos all use the GTK environment (Intel x86 processor).  

Detailed Linux installation instructions.

These Linux demos use fairly recent versions of the shared libraries.  ATOMS and SHAPE have the Mesa OpenGL libraries statically linked so you do not need to have the dynamic versions of these libraries on your system.  The Old Demos for Linux/GTK may be more satisfactory if you have an older Linux system, though they do require your system to have Mesa OpenGL with OSMesa.


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.


Solution Graphics

Prices and Ordering Information

Go to the SHOPPING CART for direct credit-card purchases. We now use PayPal, supporting VISA, MasterCard, American Express, Discover Card and Paypal accounts.

The following prices are for distribution by CDROM or directly by download.  The instruction manual is included in electronic PDF form (see www.adobe.com for the free Adobe 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 V2.2...................................$380   
 VIBRATZ – Macintosh V2.2.................................$380   
 VIBRATZ - Linux V2.2.....................................$380
      
  CRYSCON – Windows, Linux or Mac V2.0 - SHAREWARE 
         see above for download.................. .........$ 60

Go to the SHOPPING CART for direct credit-card purchase.

For UPDATES, Call or email with your old version number(s) and/or purchase date.  Then, go to the UPDATE category in the shopping cart and enter the amount you are given.  If the amount is larger than the maximum, add items to get the correct total.

Prices include shipping by air mail. The 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.

We accept American Express, VISA, MasterCard or Discover Card (through PayPal - go to SHOPPING CART); company or institutional purchase orders; postal money orders: and personal checks (U.S.A. only).  Non-U.S.A. customers please use a credit card, or send an international money order, or a check or draft on a U.S. Bank (the bank routing number must be written on the check or draft). 


 

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.


Shape Software
521 Hidden Valley Road
Kingsport, TN 37663 USA
Phone and Fax (423) 239-6360
Email:
 support@shapesoftware.com


5/14/14