NIST Neutron Crystallography Resources

National Institute of Standards and Technology

NIST Neutron Crystallography Resources

This page contains links to various documents and software of use for crystallography, particularly for use with the BT-1 neutron powder diffractometer at NIST.
Downloadable Software

See the download page, which has links for all the crystallography software found below.
1. Plotting, indexing and peak fitting

The CMPR program can be used with Windows, UNIX and OS X to do plotting, peak fitting, indexing, etc. The VMS Powder Suite program still exists, but is not supported.

2. Rietveld
We use two programs locally:

REFINE, developed by Ted Prince with a GUI by Brian Toby. See files in ftp://ftp.ncnr.nist.gov/pub/cryst/refine; the Installation notes are out-of-date.

The Los Alamos (& Argonne) General Structure Analysis System (GSAS) of A. Larson and R. B. Von Dreele, optionally with the NCNR-created EXPGUI package as a graphical user interface. GSAS and EXPGUI run on Windows, Linux (Intel only), IRIX (SGI) and Mac OS X (under X11).

3. CIF Software

Three different Crystallographic Information File (CIF) applications have been developed within the NCNR, pdCIFplot, CIFEDIT and GSAS2CIF. See the CIF software web page. These programs run in Windows, Unix & Mac OS X.

4. Database Software

The portable LOGIC program can be used to search the ICDD-JCPDS database from UNIX, Windows and Mac OS X. It is now incorporated in CMPR.

Crystallographic Databases

Within the NCNR we have access to all major materials-oriented crystallographic databases (FIZ/NIST Inorganic Crystal Structure database, Cambridge Crystal Structure Database, NIST Crystal Data database, ICDD-JCPDS powder diffraction database, and the Toth Metals & Alloys database). See the NCNR Internal Crystallography Resources web page for more information (accessible only inside NIST web space).

Neither the author nor the U.S. Government makes any warranty, expressed or implied, or assumes any liability or responsibility for the use of this information or the software described here. Brand names cited here are used for identification purposes and do not consitute an endorsement by NIST. Last modified 28-March-2007 by website owner: NCNR (attn: )