Announcements

Single-Crystal Diffractometer

TOPAZ | BL-12 | SNS

TOPAZ has the Cryogoniometer commissioned in February 2020 for data collection in the temperature range of 5 K to 300 K.

Useful Links for TOPAZ Users

Shipping Addresses for Samples

Please visit the ORNL User Facilities Sample Handling and Shipping page.

How to access TOPAZ data

Resources are available to help reduce and analyze the data collected during your experiment. Data is accessed and reduced remotely on the SNS analysis cluster using mantid. A good tool to obtain a summary of your measured data is through ONCat. Visit the Data Management page for more information.

Step by step instructions for TOPAZ Data Access.

Create an ORNL Resource account (if you don’t already have one) at the ORNL Guest Portal.
Once you have an account, you can login to our analysis cluster by clicking on Launch Session at https://analysis.sns.gov. Alternatively, you may install the ThinLinc client on your local machine.
Once you login, under your home directory you will see the following folder structure /data/SNS/TOPAZ/IPTS-######/. All the run numbers will appear for your data. (Alternatively, you can find your data in /SNS/TOPAZ/IPTS-#####/shared/autoreduce.) Your automatically reduced data can be found in the /shared/autoreduce folder. A summary of your experiment is available through OnCat, a web tool that allows you to browse through the archived data. To access ONCat, go to https://oncat.ornl.gov/#/
Secure ftp or secure shell (SSH) will allow you to copy the data to your local drive. Select one of the programs below to download and install: FileZilla or Cyberduck.
Enter the following information to connect to the analysis computers:
Host: analysis.sns.gov
Your username and password
Port: 22

Data Reduction and Analysis

Data Reduction scripts are stored in the /SNS/TOPAZ/IPTS-xxxxx/shared/ReductionGUI folder in the analysis computer, Calibration and spectrum files are located in the /SNS/TOPAZ/IPTS-xxxxx/shared/calibration folder, where IPTS-xxxxx is the IPTS number for individual user experiment.

TOPAZ Data are reduced into the SHELX HKLF 2 format using mantid python script in the ReductionGUI folder:

Extension .hkl: Each reflection are numbered with banks which correspond to the wavelength used. Please use the corresponding bank # from the parameter files for refinements.

Instructions for data reduction and tutorial documents are located in /SNS/TOPAZ/IPTS-xxxxx/shared/Documents folder.

Data Reduction and Analysis Tutorials

Links Related to Neutron Scattering and Crystallography

Neutron scattering lengths and cross sections http://www.ncnr.nist.gov/resources/n-lengths/index.html
Calculate absorption, basic activation calculation http://www.ncnr.nist.gov/resources/activation/
Inorganic Crystallographic Structure Database (ICSD) https://icsd.fiz-karlsruhe.de/search/basic.xhtml
The Cambridge Structural Database (CSD) https://www.ccdc.cam.ac.uk/solutions/csd-core/components/csd/
Bilbao Crystallographic Server https://www.cryst.ehu.es/

Lecture Notes and Example Data

Chemical Crystallography: Refinement of small molecules against neutron data
Magnetism and Modulated Crystal: Please refer to the Workshop Materials page from the Workshop on Symmetry and Superspace Approach to Modulated Crystal Structures for example data and tutorials.

User Publications

Intent to Publish

As a condition for performing nonproprietary research, the US Department of Energy requires users to publish results from their research. Authorship of publications based on research from these facilities should reflect the normal considerations of recognizing collaborations. It is also important to take into account the considerable efforts of the instrument scientists in their role of designing, constructing, and/or operating the instrument and related facilities. Results are typically published in peer-reviewed journals, proceedings, or presentations at technical conferences. Proprietary users are not required to publish.

Credit Line

The TOPAZ Single Crystal Neutron TOF Laue Diffractometer should be acknowledged with this required statement:
This research [or, A portion of this research] used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory.
Reference to the instrument can be found here: Coates L., Cao H.B., Chakoumakos B.C., Frontzek M., Hoffmann C., Kovalevsky A., Liu Y., Meilleur F., dos Santos A.M., Myles D.A., Wang X.P., Ye F., "A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory", Review of Scientific Instruments, 89, 9, 092802 (2018).

Publication Record

Please submit publications, thesis, patents, etc., to PuSH (Publications of SNS and HFIR) to assist us in recording your contribution. Both the credit statement and links to PuSH are on the Neutron Sciences Publications website.