CRYSFIRE Powder Indexing System for DOS/Windows by Robin Shirley et al

Collaborative Computational Project Number 14
(CCP14)

For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)

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Crysfire on CCP14

Tutorials and Examples

(February 2020 - New Crysfire2020 for Windows, Linux and Macintosh OS X)

The CCP14 Homepage is at http://www.ccp14.ac.uk

[Tutorials page] | [Crysfire What's New] | [LMGP Suite Chekcell Index] | [Powder Diffraction Indexing Resources]

[Installing CRYS | Overview | Basic Demonstration]

Referencing the Crysfire suite: If use of the CRYSFIRE suite makes possible a published paper, then both the CRYSFIRE suite itself and any indexing programs that contributed materially to this result should be cited in the references section of the paper.
CRYSFIRE Suite: R. Shirley , The CRYSFIRE System for Automatic Powder Indexing:

Robin Shirley 1941-2005

It is with great sadness that I have to announce that Robin died in hospital on Sunday, 27th March 2005.

Robin Shirley 1941-2005

Obtaining and installing Latest CRYSFIRE

Obtaining and Installing the CRYSFIRE Indexing Software (free for academic usage)

NOTE: A graphical program for MS-Windows that links into CRYSFIRE to help check trial cells and determine spacegroups is the Chekcell software - part of the LMGP suite for Windows by Jean Laugier and Bernard Bochu.

Tutorials: http://www.ccp14.ac.uk/tutorial/lmgp/index.html#chekcell

LMGP Suite download: [CCP14 UK Web Mirror] |

The CRYSFIRE System by Robin Shirley provides a link to the indexing programs:

Treor90 (Per-Eric Werner)

Ito12 (Jan Visser)

Dicvol91 (D. Louër)

Taup (Daniel Taupin) (also called Powder - Daniel Taupin's Index-Permutation program)

Kohl (Franz Kohlbeck)

FJZN (Jan Visser & R. Shirley)

Lzon (Robin Shirley, Daniel Louer & Jan Visser)

LOSHFZRF (Daniel Louer & Robin Shirley)

MMAP (R. Shirley)

(Importing peak files)

xf2crys - program for importing "Coehlo and Cheary's" XFIT Peak Profile files into CRYSFIRE CDT format. (default filename xfit.txt)

Tutorial on saving an XFIT peak result file in a Crysfire, Chekcell, etc export happy format

wf2crys - program for importing "Stefan Krumm's" Winfit Peak Profile files into CRYSFIRE CDT format.

udi2crys - program for Philips UDI peak find data files into CRYSFIRE CDT format.

eva2crys - program by Arie van der Lee for converting EVA DIF peak files into CRYSFIRE CDT files.

px2crys - program for importing "Cheng Dong's" Stefan Krumm peak find files into CRYSFIRE CDT format.

For help - (use /? command-line parameter (or -h for unix-oriented users)) - xf2crys /? or xf2crys -h

MERGESUM Program: Merges the CRYSFIRE summary files for different dataset names.

UNSCALE Program: Unscales large cell data that has been rescaled inside Crysfire

LePage by Ton Spek. Program: Finds the reduced cell and can also search for sub-cells and super-cells.

Talk notes relating to Crysfire

"Progress in Automatic Powder Indexing" - presented at EPDIC-7, Barcelona, Spain, 20-23 May 2000 By Robin Shirley.

"Re-stating the obvious: To solve structures from powder diffraction, first they must be indexed!" - presented at ACA 2002 - San Antonio, Texas, USA - TR.01: Crystal Structure Determinations from Powder Diffraction Tuesday, May 28 2002; By Lachlan Cranswick and Robin Shirley

Obtaining and installing CRYSFIRE

Obtaining and Installing the CRYSFIRE Indexing Software (free for academic usage)

NOTE: A graphical program for MS-Windows that links into CRYSFIRE to help check trial cells and determine spacegroups is the Chekcell software - part of the LMGP suite for Windows by Jean Laugier and Bernard Bochu.

Tutorials: http://www.ccp14.ac.uk/tutorial/lmgp/index.html#chekcell

LMGP Suite download: [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror]

Basic Demonstrations of CRYSFIRE Powder indexing Program

Please note that these run-throughs do not in general go into "best practice" indexing methods but mainly demonstrate how to start interacting with the CRYSFIRE software.
Basic Demonstration of CRYSFIRE Powder Indexing System with 20 peaks and greater
Using peak positions obtained using XFIT for Windows and based around the resulting paper:
"New Phases Formed in the Li-Ti-O System under Reducing Conditions",
I.E. Grey, L. M. D. Cranswick, C. Li, L. A. Bursill, and J. L. Peng,
Journal of Solid State Chemistry, 138, 74-86 (1998))
Solving large cells with Crysfire using the Rescale (RS) command then the "unscale" program
For those who "work on the edge of the abyss of impossibility" - Using CRYSFIRE Powder Indexing System with less than 20 peaks (15 peaks)
Using example file from the Winfit for Windows peak profiling program by Stefan Krumm)
Remember: "99 out of a 100 people who do indexing on less than 20 peaks are chasing rainbows"
For those who "work on the edge of the abyss of impossibility" - Using CRYSFIRE Powder Indexing System with less than 10 peaks (7 peaks)
Using peaks obtained from XFIT peak profiling software for Windows)
Remember: "99 out of a 100 people who do indexing on less than 20 peaks are chasing rainbows"
One of quite a few examples of using the combination of Crysfire and Chekcell: Using Crysfire and Chekcell as a Guide to suggest the True Cell on a large lower FOM Hexagonal/Rhombohedral Cell

Overview of CRYSFIRE

Setting a Custom Editor - Viewer in Crysfire
Hints on Manually controlling ITO, DICVOL, TREOR, TAUP, Kohl FJZN and LZON distributed with CRYSFIRE
Things to consider when using TAUP (best for metals, alloys, high symmetry cells)
Go here if you are having problems running CRYSFIRE under Windows 98/Win98
Go here if you are having problems running CRYSFIRE under Windows ME

[Tutorials page] | [Crysfire What's New] | [LMGP Suite Chekcell Index] | [Powder Diffraction Indexing Resources]

If you have any queries or comments, please feel free to contact the CCP14