sunruc.over-blog.com/
6 Janvier 2021
For applications, which do not require the full features of TOPAS, an additional variant has been developed: TOPAS P. TOPAS P is designed for profile analysis of powder data without reference to a crystal structure model. This includes Single Line Fitting up to Whole Powder Pattern. Oracle Crystal Ball is the leading spreadsheet-based application for predictive modeling, forecasting, simulation, and optimization. It gives you unparalleled insight into the critical factors affecting risk. Source: www.cauham.net. RISA-3D RISA-3D is another 3D analysis and design software for general structures, such as buildings, crane rails, arenas, industrial structures, bridges, etc.
[CCP14 Home: (Frames | No Frames)] CCP14 Mirrors: [UK] | [CA] | [US] | [AU] |
Download ProgramsWhat do you want to do? (lists of software by crystallographic method) |
Hugo Rietveld - Rietveld Method Web-site
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ANSTO GUI LHPM-Rietica for Win32 Rietveld and Related Software - Brett Hunter
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ARIT on Armel LeBail's Website
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BGMN Rietveld - Joerg Bergmann
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BRASS - Bremen Rietveld Analysis and Structure Suite - Reinhard Fischer
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DBWS Rietveld - Ray Young
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DBWSTOOL - Lucas Bleicher
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DEBVIN Rietveld and Pulwin PXRD analysis - Sergio Bruckner
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ETHZ Software - Christian Baerlocher
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Fullprof Rietveld - Juan Rodriguez-Carvajal and WinPlotr Interface - Thierry Roisnel
Fullprof 2000 download - CNRS, France (Fullprof 2k for Windows comes with a version of Winplotr, etc)
Latest GFOUR for Windows Fourier software Download - Javier Gonzalez-Platas and Juan Rodriguez-Carvajal
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GSAS Rietveld/Structure Analysis System - Bob Von Dreele
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EXPGUI (interface for GSAS) on Brian Toby's Home Page
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F. J. Rotella, R. von Dreele et al. TOFLS - TOF Rietveld Code
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JANA2000 Single Crystal and Powder Diffraction Software Website - Vaclav Petricek
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Luca Lutterotti WEB site
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PDPL/Profil Suite - Jeremy Cockcroft
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Prodd Rietveld - Jon Wright and Bruce Forsyth
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REMOS and Superspace groups for 1D and 2D Modulated Structures - Akiji Yamamoto
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Rietan Rietveld - Fujio Izumi's Web Site
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Simref Rietveld, Simpro Profile Refinement - Harold Ritter
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TOPAS-Academic - Alan Coelho
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EXPO (contains a Rietveld program) and QUANTO (Rietveld software for quantitative phase analysis) - part of the Sirware Structure Solution Software - Webmaster
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VMRIA - Victor Zlokazov
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WinMprof - Alain Jouanneaux
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XND Rietveld On-Line Manual - Jean-Francois Berar
XND Rietveld FTP Site - Jean-Francois Berar
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XFIT/Koalariet - (Coelho and Cheary) - CCP14 Contact - L. Cranswick
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[CCP14 Home: (Frames | No Frames)] CCP14 Mirrors: [UK] | [CA] | [US] | [AU] |
Download ProgramsWhat do you want to do? (lists of software by crystallographic method) |
TOPAS-Academic V7 by Coelho Software Brisbane, Australia August, 2020 Picktorial 3 0 6 – non destructive photo editor. Australian Business Number 70 827 688 789 |
Introduction
1) Degree-granting institutions comprising universities, university run institutes, laboratories and schools. 2) Synchrotron and neutron research centers. In both cases use is for research purposes and not for commercial clients of the institution. TOPAS-Academic comprises all the functionality of BRUKER-AXS TOPAS operating in Launch mode including all graphics and OpenGL structure editor and viewer. Launch mode is where the full functionality of TOPAS is realized. What's new New7.pdf
What is TOPAS-Academic
https://coolsfile297.weebly.com/gpupdate-force-batch-file.html. Tutorials describing the functionality of TOPAS-Academic, courtesy of John Evans, can be found here. Who is it for
Input to TOPAS-Academic - Writing INP scripts
Editors are a personal choice and it would be unwise to expect all users to settle for any particular one. However in an effort to standardize the editing of INP files and to encourage the use of a good editor and the sharing of editor macors the open source editor jEdit (licensed under GNU General Public License, GNU GPL) is recommended. Collaboration with John Evans and TOPAS Wiki John Evans involvement in TOPAS-Academic continues with unending support. His many ideas, suggestions, tutorials and rigorous testing has led to a multitude of breakthroughs and impovements. TOPAS-Academic/TOPAS comparison There are no differences between the kernel of TA and Bruker-AXS TOPAS for the same version number. TA will always comprise the latest kernel. There are no differences in regards to single crystal refinement, structure solution, neutron TOF and non-standard Rietveld refinement. There are some differences in how data input is handled for peak fitting as seen in the tutorials here. For standard Rietveld refinement then TOPAS offers the use of Windows dialogs. Indexing is different but on the whole similar - again see the tutorials here. Pricing - Single computer/user licenses on a departmental basis
Version 7
Version 6 upgrading to Version 7 and starting from the oldest
Support Support regarding suggested techniques and porgram operation is generously given via e-mail. https://truemup361.weebly.com/fsnotes-1-6-6-note-manager.html. However the whole sale solving of problems requiring sometimes days of work is not support; it is consulting and customers will be charged accordingly. Purchasing
An invoice is sent to the buyer. The buyer pays by bank transfer or credit card. The Australian business details can be obtained from an Australian Government web site using the Australian Business Number listed at the top of this page. Acknowledgements
John Evans for continuous support, testing and guidance in the development of TA's functionality. Brief overview of Version 7 functionality
History - V5, November 2012
History - V6, November 2015
V4.1 Skeleton
V5 Skeleton
V6 Skeleton
V7 Skeleton
please do not download If you have queries then e-mail AlanCoelho@bigpond.com Solid state physics by ma wahab pdf. |
Crystallography and Chemistry Databases
1. CSD - Cambridge Structural Database
The 'organic' crystallographic data base. Features everthing with at least one C-H fragment. The CSD is provided by the Cambridge Structural Data Centre. Purdue students, staff and faculty can access WebCSD at http://webcsd.ccdc.cam.ac.uk.ezproxy.lib.purdue.edu/, or they can install the full unlimited version of the CSD, available for all common operating systems. The data base includes a copy of Mercury with all features fully enabled. Please contact the crystallographer for access to the full licensed version of the CSD and Mercury and for installation and setup instructions.
2. ICSD - Inorganic Structural Database
The ICSD contains information on inorganic crystal structures including pure elements, minerals, ceramics, inorganic salts, metals, and intermetallic compounds, including their atomic coordinates. It is updated semiannually, each time adding approximately 3000 new records. As of 2018, the database contains ca. 193,000 entries. The database is available for Purdue users at https://icsd.fiz-karlsruhe.de/search/basic.xhtml (campus computers only).
3. ICDD - Powder Diffraction File PDF
The PDF is published by the International Centre for Diffraction Data ICDD (http://www.icdd.com/). It is the most extensive and comprehensive collection of powder and single crystal diffraction data with hundreds of thousands of entries from all fields of structural science with databases available for organics and organometallics, pharmaceuticals, exipients, polymers, metals and alloys, ceramics, minerals and related materials. It is updated annually. A copy is available for Purdue users on the control computer of the Panalytical Empyrean X-ray diffractometer in Wetherill 101. Please contact Dr. Zeller (zeller4@purdue.edu) for access to the instrument and computer (no instrument training is required to access the data base).
4. Scifinder
'The' chemistry database, formerly Chemical Abstracts Service. Available for Purdue students, faculty and staff via the Chemistry Library's web page. Purdue login required.
5. International Tables of Crystallography
The International Tables of Crystallography are the definitive resource and reference for all work in crystallography. The series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials. Emphasis is given to symmetry, diffraction methods and techniques of crystal structure determination, and the physical and chemical properties of crystals. Each volume also contains discussions of theory, practical explanations and examples. The tables can be accessed via http://it.iucr.org.ezproxy.lib.purdue.edu/ (campus computers only).
Graphics Software
1. Mercury
Mercury is provided by the Cambridge Structural Data Centre and is available for all types of operating systems. A free version is available from their web page, at https://www.ccdc.cam.ac.uk/Community/csd-community/freemercury/. Purdue students and faculty can install the full unlimited version of Mercury, available with the Cambridge Structural Database, CSD. Mercury is the most user friendly of the standard XRD graphics programs, but some adjustments to the default settings are recommended if you want to create high quality high resolution images. Step-by-step instructions for setting up CCDC's Mercury to create high quality Ortep-like figures for publications and presentations can be found here. One major drawback of Mercury is its inability to handle disorder well, and labelling atoms is cumbersome. Please contact the crystallographer for access to the fully licensed version of Mercury and for installation and setup instructions.
2. Vesta
VESTA is a 3D visualization program for displaying structural models for both molecular ('organic') and solid state ('inorganic') materials. It can be used to create polyhedral as well as molecular plots, but its capabilities are going way beyond simple displaying of crystal structures. It can be used to create polygons on isosurfaces, display volumetric data such as electron/nuclear densities, magnetic properties, and crystal morphologies. It supports lattice transformation from conventional to non-conventional lattices including superlattices and sublattices. For a full list of VESTA's capabilities please visit the VESTA page at http://jp-minerals.org/vesta/en/. VESTA runs on Windows, Mac OS X, and Linux. It is contributed free of charge for non-commercial users.
3. PLATON for Windows (available from http://www.chem.gla.ac.uk/~louis/software/platon) Mac webcam app.
This large program package is a complete crystallography toolbox. It provides a large part of the IUCR's checkcif procedures, and has highly sophisticated features to check for missed symmetry and for handling of diffuse or highly disordered solvents. While most users will not make use of many of the features it does have interactive ORTEP and other graphics capabilities. This package consists of two zipped files, 'pwt' and 'platon'. To install, unzip both and then move the file platon.exe to the same directory as pwt.exe. Running pwt.exe will start Platon.
Instructions for using Platon can be found at http://www.cryst.chem.uu.nl/platon.
4. ORTEP-3 for Windows (available from http://www.chem.gla.ac.uk/~louis/software/ortep/index.html)
This is an interactive version of the standard ORTEP program and is menu driven. This package requires a license which can be obtained from the web site.
5. The IUCr publcif tools page, at http://publcif.iucr.org/services/tools/, the by far easiest way to make publication quality tables and figures. Its interactive figure utility utilizes ORTEP in the background. No license is required.
Structure Refinement Software
1. SHELXL-2018
THE crystal structure refinement program. It replaces the now deprecated XL-97 and earlier versions of Shelxl. A copy of Shelxl2018 can be obtained from the author, George Sheldrick, at http://shelx.uni-goettingen.de/. Registration is required.
2. The Shelxtl Package
This program is proprietary software of Bruker AXS and requires a license. It may be used by students and faculty who are registered users of the Purdue X-ray facility. The program XPREP, part of the package, is commonly used to check a dataset for symmetry, assign a space group and set up files for use with solution programs such as XS, XM or XT. The files created by the package (*.ins and *.res files) are the starting models in a crystal structure refinement process using Shelxl-2018.
3. SHELXLE
A graphical interface for use with Shelxl2018 that is fully compatible with all commands and procedures of Shelxl-2018. In the view of the Purdue crystallographer the by far best and most versatile graphical interface for Shelxl, featuring difference electron density maps, interactive symmetry tools, automatic backups, and many other features that make advanced crystal structure refinement easy and efficient. It is available from the author at https://www.shelxle.org. Registratration is encouraged, but not required. Shelxle is available for all major operating systems. It it is subject to continuous improvements and should be updated on a regular basis.
4. OLEX
An alternative graphical interface predating SHELXLE, with similar features. It is available at http://www.olexsys.org/, registration is required. OlexSys Crystallography applications and modules are available for all major operating systems. It has a large number of 'added features' that can substantially streamline the refinement of a crystal structure, especially in the hands of a novice user. It does however not follow the coding of Shelxl as strictly as Shelxle which can be problematic when trying to explain what happens 'under the hood' for a complicated structure refinement, and it is not 100% compliant with PLATON and Checkcif requirements.
5. CRYSTALS
An alternative to Shelxl-2018, with its own graphical interface. It is available at http://www.xtl.ox.ac.uk/crystals.1.html. Having its own least squares and refinement algorithm makes it distinct from Shelxl-2018, with advantages and drawbacks. The most serious drawback is that most checking programs are written for Shelxl, and files created by CRYSTALS are sometimes not compatible with IUCr checkcif procedures.
Miscellaneous Software
All crystallographic data are submitted to journals using the Crystallographic Information Format, CIF. This file must be edited to include instrument and software details, and for some journals also authors and other information. The editor Encifer is the easiest way to do this.
publCIF takes a crystallographic information file (CIF) and prepares a formatted paper (Preprint) in the style of Acta Crystallographica Sections C and E, and IUCrData. The CIF and the Preprint are presented side-by-side and are both editable. Changes made to one are applied to the other as you type. publCIF employs extensive CIF syntax and dictionary compliance checking, both as you type and when specifically requested. In addition, it provides a number of editorial tools to help you write your paper in the style required by IUCr journals.
Installing XRD Software on your own computer (Single Crystal XRD)
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