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.
NIST Neutron Crystallography Resources
Information for BT-1 Users
- BT-1 Instrument Description
- BT-1 Sample sizes and safety information
- Representative BT-1 data for each monochromator and collimation setting
- Estimate neutron attenuation and activation
- Before coming: What users must do to get access to the NCNR
- Travel support for first-time users
- Crystallography software downloads
- Publishing BT-1 results: Expected acknowledgements and an instrument description
- Out of date BT-1 User's Guide (Download: as tar file or as ZIP file)
- The BT-1 Instrument Control Program (ICP) reference manual (for aspiring ICP experts only):
- ICP Reference Manual: Abridged and Edited for BT-1
- The ICP Reference Manual (all instruments)
Current BT-1 info: other:
- Estimate neutron attenuation & activation
- Estimate x-ray absorption
Staff Guest researchers Qingzhen Huang Edward Prince Judith K. Stalick Antonio Santoro (301) 975-6232 Team Leader (acting): Jeffrey Lynn
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. RietveldWe 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 See files in ftp://ftp.ncnr.nist.gov/pub/cryst/refine; the Installation notes are out-of-date.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.
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 08-November-2005