Reviews in Mineralogy & Geochemistry,
Volume 41
High-Temperature
and High-Pressure Crystal Chemistry
Robert M. Hazen and Robert T. Downs, Editors
Chapter 1. PRINCIPLES OF COMPARATIVE CRYSTAL CHEMISTRY
Robert M. Hazen, Robert T. Downs and Charles T. Prewitt
-
XtalDraw is an interactive computer program that draws crystal
and molecular structures as ball and stick, polyhedral, or as thermal
ellipsoid representations. It comes with a large set of data files. The
program runs in Win95/98/00/NT. Not only does it use the XtalDraw
data files, but it can also use the American Mineralogist Crystal
Structure Data Base files with the extension *.amc.
Download the programs and datafiles
. The software also reports tables of bond lengths, angles, polyhedral
volumes, thermal parameters, distortion parameters, etc. that are computed
with the METRIC software written by Boisen, Gibbs, Bartelmehs and Downs.
- The Collaborative Computational
Project Number 14
(CCP14) has an extensive listing of crystallographic software free for
public use.
- STRAIN
by Ohashi, Y. (1982) A program to calculate the strain tensor from two
sets of unit-cell parameters. In Hazen, R. M. and Finger, L. W., Comparative
Crystal Chemistry. NY, Wiley, pp. 92-102.
- ANHARM: Software to deal with anharmonic treatments of thermal
motion is available from Dr.
Boysen.
- Prometheus: Refinement software that incorporates anharmonic
treatments of thermal motion is available from Dr.
Kuhs
.
Chapter 2. EQUATIONS OF STATE
Ross J. Angel
- EosFit
: to fit and manipulate Equations of state, and other software for collecting
and processing high-pressure single-crystal diffraction data.
- STRAIN
by Ohashi, Y. (1982) A program to calculate the strain tensor from two
sets of unit-cell parameters. In Hazen, R. M. and Finger, L. W.,
Comparative Crystal Chemistry. NY, Wiley, pp. 92-102.
Chapter 3. ANALYSIS OF HARMONIC DISPLACEMENT FACTORS
Robert T. Downs
- The PEANUT software can be obtained from
Jurg Hauser
at Universitat Bern.
- The TLS
program was used to compute the rigid body corrections for quartz. It
can be obtained with the quartz sample datafile.
Chapter 4. ANIMATION OF CRYSTAL STRUCTURE VARIATIONS WITH PRESSURE, TEMPERATURE,
AND COMPOSITION
Robert T. Downs and Paul J. Heese
- American Mineralogist
Crystal Structure Database
: This is a set of all the crystal structure data ever published in American
Mineralogist, and is maintained by Bob Downs for the Mineralogical Society
of America. It is a source of digital data files used to construct images
and can be found at /xtal-cgi/test
- XtalDraw: This software, written by Bob Downs, Kurt Bartelmehs,
and Kausik Sinnaswamy can be used to make images of crystal structures. It
is available with a large set of data files at /xtal/personal.html.
More details
are provided in the links for Chapter 1.
- Movie Gear
: Shareware to construct animated GIF89 files that display the mineral
movies on both the PC and on the Internet. We do not control access to this
software, but as of this publication date, it can be obtained from http://www.gamani.com
-
Examples
and detailed instructions to make crystal structure movies can be found
at /xtal/movies/crystal_movies.html
|