Standards Data

starting May 2013, data are moved here from the 11BM webpage (http://11bm.xray.aps.anl.gov/standards_data.html)

Standard Reference Materials

Details of powder diffraction data measured at 11-BM for standard reference materials are listed below and are available in several formats. These are periodically updated. Contact 11-BM staff with questions.

Data are typically measured at ~ 30 keV under ambient conditions. Check the file header for full details and scan parameters.

More information about 11-BM data collection and data formats can be found here:

• http://11bm.xray.aps.anl.gov/filetypes.html

NIST SRM Certificates (with lattice values etc) are available for download here:

• https://wiki-ext.aps.anl.gov/ug11bm/index.php/NIST_SRM_Certificates

Lanthanum Hexaboride (LaB6), NIST SRM 660a

• GSAS .fxye format
• GSAS .raw format
• TOPAS .xye format
• ASCII .csv format
• Fullprof .xy format

Rietveld Fitting LaB6

• CIF file for LaB6 660a
• LaB6_ScanFitNotes.txt
• LaB6 660a Plot (png)

Silicon (Si), NIST SRM 640c

• Si 640c Plot (jpg)
• GSAS .fxye format
• GSAS .raw format
• TOPAS .xye format
• ASCII .csv format
• Fullprof .xy format

Empty 11-BM Kapton sample capillary

• Empty Kapton Plot (jpg)
• GSAS .fxye format
• GSAS .raw format
• TOPAS .xye format
• ASCII .csv format
• Fullprof .xy format

11-BM background, air scatter only (no sample)

Note: exact background shape for 2θ < 2° may vary due to beamstop positioning. Contact 11-BM staff with questions.

• Background Air Scatter (jpg)
• GSAS .fxye format
• GSAS .raw format
• TOPAS .xye format
• ASCII .csv format
• Fullprof .xy format

NAC (Na2Ca3Al2F14)

• GSAS .fxye format
• GSAS .raw format
• TOPAS .xye format
• ASCII .csv format
• Fullprof .xy format

Rietveld Fitting

• CIF file for NAC Note: see CIF text file header for more info about NAC sample
• NAC_DataFitNotes.txt
• NAC Plot (png)

Instrument Parameter and Input Files

GSAS

On-site and Mail-in users requesting GSAS format data will receive an appropriate .prm parameter file with their data.

When using the example .prm files with SRM data above, manually modify the wavelength in the .prm file as needed.

• GSAS .prm file for 11-BM
• GSAS-II .instprm file for 11-BM

TOPAS

11-BM data can be obtained in a TOPAS (.xye) format compatible with both professional and academic versions of the software.

TOPAS does not use an instrument parameter file like GSAS and FullProf, instead it has instrumental parameters nested within the .INP file.

The TOPAS .inp file below uses the "simple axial model" (combining a pseudo-Voigt profile with an axial divergence asymmetry correction) to fit an example LaB6 660a dataset collected at 11-BM.

• TOPAS input (.inp) file
• Plot of TOPAS Fit (.png)

Note: this is only one example of a TOPAS profile fit; your data may be best fit by an alternative profile. For details consult the .inp file and other TOPAS resources, this example kindly provided by Dr. Richard Ibberson at the NIST Center for Neutron Research

FullProf

11-BM data can be obtained in a Fullprof (.xy) INSTRM=10 format. However, we do not provide supporting .prc or .irf files.

11-BM users may find the example files below useful when starting a FullProf refinement.

• Instrumental Resoution Function (.irf) file
• FullProf PCR input (.pcr) file
• Plot of FullProf Fit (.png)

Note: based on a refinement of LaB6 660a data; 2010-1 cycle (30 keV), kindly provided by Dr. Joel Reid at the International Centre for Diffraction Data

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Please contact beamline staff if you have 11-BM instrument parameter files for other refinement software packages that you'd like to share with our users - we'd be happy to post it here. Fits using the above standard reference data would be particularly welcome