PowBase
Powder Patterns Database
Adding your data :
OPTION 1-
Compress (by Winzip) a .dat file containing the raw intensities in free format after optional comment lines (starting by # or !) and one line giving 2theta-start, step and 2theta-end, as below :
# comments : Why not a complete .pcr file for Fullprof ?... ! comments : Or at least details on data recording, cell # parameters, etc. 9.70 0.02 145.00 1692. 1696. 1644. 1688. 1557. 1623. 1591. 1659. 1690. 1676. 1600. 1601. 1642. 1653. 1558. 1550. 1638. 1646. 1700. 1663. 1523. 1624. 1610. 1591. ...Then, attach this .zip file to the email you will send me. Your email should contain one HTML line describing your data like below :
t-AlF3#X#Cu-Kalpha#ab initio#t-AlF3, Crystal Structure Determination from X-Ray Powder Diffraction Data. A New MX3 Corner-Sharing Octahedra 3D Network. <A href="mailto:alb@cristal.org">A. Le Bail</A>, J. L. Fourquet and U. Bentrup, J. Solid State Chem., 100 (1992) 151-159
However, if HTML is a problem, I can do it for you, just send the informations in order to fill the 5 fields described below :
Note that 5 fields are separated by the # character :
- field 1 : formula or name if the name is shorter than the formula
- field 2 : X or N if X-ray or Neutron data
- field 3 : Wavelength in angstrom or in full letters (Cu-Kalpha)
- field 4 : a comment (ab initio, or synchrotron, or line-broadening,
etc)
- field 5 : the full reference with a HTML link to your email adress
inserted on your co-author name. If you are not a co-author, and have permission
to send the data, add at the end of the reference "sent by 'your name'"
with the HTML link <A href="mailto:your@mail.address">Your Name</A>.
You may add a VRML 3D view if the structure is known. Some are made by STRUVIR (VRML 1), then gzipped, and renamed with .wrl extension so that they occupy less place and can be viewed by Cosmo Player, for instance, a plug-in for Nestcape.
Unpublished data may be accepted (these are the cases, for example, of good measurements of standards or rare materials) and in this case (and possibly in any case) the authors must include in the data file a heading (or footnote) with a description of relevant experimental conditions and comments about the sample (that typically presented in a regular paper). The comment lines should begin by either # or ! so that they will be ignored by the drawing software WinPlotr.
OPTION 2-
The other accepted format is a checked CIF
(compressed by Winzip).
Adding your data in PowBase means that you give a Copyleft to everybody to use them at their convenience for non commercial purpose, provided no data massaging is made and proper citation is given.
Care that most patterns are copylefted without any guarantee (the zeropoint may not be zero, the phase may not be pure, there could be some preferred orientation, the resolution may not be optimum, the suggested formula may be false, and so on...).
Thank you !