News for ICSD for WWW

Inorganic Crystal Structure Database


Note: Compare this with news on the ILL master server. The version date of the ICSD interface can be found on the last line of the main form eg V03-09-18 means 18 Sept 2003. If you administer an ICSD-for-WWW server, you can update your PHP software by simply downloading icsd.zip to your htdocs directory and doing unzip icsd.zip to replace files in directory icsd. This will not replace your local configuration files dbconfig.php and password.php.

  • 03 Aug 2015: Old user files, which were causing problems for jmol drawing, have been cleaned out.
  • 01 May 2012: FIZ has denounced its contract with Alan Hewat & ILL, so no new updates are available.
  • 01 May 2011: Database update 2011/1 with 140,116 structures.
  • 01 Apr 2010: Database update 2010/1 with 132,526 structures.
  • 21 Mar 2010: Checked that ICSD works with MySQL-5 and PHP-5. (Correction to login dialogue).
  • 20 Mar 2010: Improved the "cavity" calculation after excluding selected atom sites.
  • 13 Mar 2010: Updated to Jmol 11.9.33_dev to fix problem with isosurface drawing.
  • 12 Feb 2010: Corrections to isosurface cages and channels display, ionic radii.
  • 01 Oct 2009: Database update 2009/2 with 124,357 structures.
  • 25 July 2009: Updated to latest release of jmol 11.8.RC4_dev.
  • 10 Jun 2009: Minor modification to jmol window format for Ubuntu linux Firefox display.
  • 09 Apr 2009: Database update 2009/1 with 120,794 structures.
  • 01 Dec 2008: Corrected links to American Mineralogist PDF files (thanks Gordon Nord).
  • 26 July 2008: Updated to jmol 11.5.51 with anisotropic Beta_ij CIFs; please report errors (thanks Bob Hansen).
  • 17 June 2008: Updated to jmol 11.5.40 and corrected bugs with CIF and details for anisotropic vibration.
  • 11 June 2008: Default display is now solid ellipsoids for anisotropic temperature factors.
  • 05 June 2008: Corrected bugs in searching for anisotropic temperature factors & their CIF output.
  • 14 May  2008: Corrected Jmol anisotropic TF display for atoms outside unit cell (Bob Hansen & Bob McMeeking).
  • 13 May  2008: Corrected detailed output for anisotropic TFs not Uij (thanks to Dave Fletcher).
  • 07 May  2008: Corrected CIF for YBa2Cu3O7 Jmol drawing example (isotropic Bs).
  • 19 Apr  2008: Anisotropic Thermal Ellipsoid display in Jmol (thanks to Bob Hanson & Brian McMahon).
  • 21 Mar  2008: Minor error in structure display corrected (thanks to Dave Fletcher).
  • 10 Mar  2008: Database update 2008/1 with 103,679 structures.
  • 20 Feb  2008: Maximum number of characters in a query box increased to 100.
  • 03 Feb  2008: Anisotropic TF not output in CIF if only isotropic TF measured (thanks Panalytical).
  • 14 Nov  2007: Problem with new Java (v1.6) caching jmol drawings corrected (thanks to Dave Fletcher).
  • 13 Nov  2007: Problem with searching for multiple authors corrected (thanks to Alexander Pohl).
  • 16 Sept 2007: Database update 2007/2 to 100,243 structures.
  • 27 July 2007: Cosmetic improvements.
  • 04 Jun  2007: Minor changes to the size of windows and other cosmetic improvements.
  • 25 Apr  2007: Updated Updated jmol to draw better zeolite cavities and channels.
  • 14 Apr  2007: Updated searches on groups of elements.
  • 03 Apr  2007: Corrected bug when searching eg for "Li not I" (thanks to Danny Shapiro).
  • 15 Mar  2007: Publication title added to search results table.
  • 14 Mar  2007: Replaced Space Group symbols in LazyP by explicit operators & removed Windows angle limit.
  • 13 Mar  2007: Changed author search so that variations in name spellings are searched.
  • 13 Mar  2007: Updated to version 2007-1 with a total of 97376 structures.
  • 08 Mar  2007: Updated Jmol to version 11.1.18, correcting "cavities" display.
  • 28 Feb  2007: Export of multiple CIF files available from full ICSD database.
  • 13 Feb  2007: Minor improvements to display of PDF and VRML.
  • 08 Feb  2007: Corrected problems with pattern generation for some structures.
  • 02 Feb  2007: A new window is opened for each Jmol drawing (suggested by Dr Jyh-Shyong Ho).
  • 08 Jan  2007: If you have trouble with PHP-5, try setting register_globals=On & register_long_arrays=On.
                                 Theses parameters are found in the /etc/php.ini file (thanks to Bud Dickerson).
  • 04 Jan  2007: Structure Types updated to include monoclinic types (defined by Prof. R. Allmann).
  • 13 Dec  2006: Corrected disappearance of search parameters on updating the search form (Larry Henling).
  • 07 Dec  2006: Checked that MSIE v7 works and added a warning if ICSD site is not listed as "Trusted".
  • 15 Nov  2006: Added "Print" button to most pages.
  • 13 Nov  2006: Minor bug in element search fixed (thanks to Dave Fletcher).
  • 08 Nov  2006: Multiple comments/temperatures now listed in "Details" for 2+ structures.
  • 01 Nov  2006: Updated to version 2006-2 with 5032 new structures and 1751 corrections for a total of 93720.
  • 18 Sep  2006: You can now click on an author or mineral name to find all entries for that author/mineral.
  • 14 Sep  2006: Modifications to open new windows rather than new tabs when needed.
  • 23 Aug  2006: Most types of structure files (CIF, ShelX, PDB, MOL etc) can now be plotted by Jmol.
  • 23 Aug  2006: It is now possible to upload your own CIF file and draw the structure with the Jmol interface.
  • 22 Aug  2006: Additional functionality for Jmol drawings obtained by clicking the formula on the Search form.
  • 20 Jul  2006: Seach on specific Pearson symbol eg P="cp2" excludes P=cp20 etc (Thanks Hermann Schier).
  • 07 Jul  2006: Structures found on the search form link directly to Jmol drawings. (Still experimental).
  • 26 Jun  2006: Jmol replaces Chime for simple 3D structure display.
  • 22 Jun  2006: Since April 2006, CosmoPlayer no longer works in MSIE, but works in FireFox (more).
  • 21 Jun  2006: Issue 2006/1 of the database with 2224 new entries, 7916 updated and 2810 deleted.
  • 01 Jun  2006: Corrected output of "Details" when comparing two structures in the same year.
  • 20 Apr  2006: Removed superfluous " Z" from H.M. space group symbol in CIF output (Patrick McArdle).
  • 14 Mar  2006: Minimal Distance ranges are now permitted eg Cu-O=1.5-1.7 (thanks Radek Przenioslo).
  • 23 Feb  2006: Complete "Element Groups" such as METals or NOMetals can be searched under "Elements".
  • 22 Feb  2006: Corrected bug when searching for space group NUMBER with author or other string.
  • 21 Feb  2006: SCIRUS and Google Scholar are also used to find on-line publications.
  • 14 Feb  2006: SCOPUS is also used to find on-line publications.
  • 14 Feb  2006: Space Group Frequency table added.
  • 08 Feb  2006: Corrections to CIF for compatibility with CrystalMaker (thanks to Greg Williams).
  • 02 Feb  2006: Space group symbols replaced by explicit operators in bond and structure calculations.
  • 01 Feb  2006: Direct links to on-line publications using CrossRef's OpenURL implemented.
  • 30 Jan  2006: Can use RegEx to define ranges of licensed domains in dbconfig.php (thanks to Stefan Ritz).
  • 12 Jan  2006: Alert corrected for centric space groups with non-standard origin (eg FD3-MS thanks E.Farhi).
  • 16 Nov  2005: Searches on ranges of stoichiometry now work.
  • 11 Nov  2005: Version 2005/2 of the database containing 89384 entries installed on icsd.ill.fr.
  • 07 Nov  2005: More powerful OR and NOT operators for selecting elements & groups.
  • 05 Nov  2005: Automatic search of the American Mineralogist Database (thanks to Bob Downs).
  • 26 Oct  2005: Direct links to Royal Society of Chemistry papers (thanks Mike Hannant).
  • 13 Oct  2005: Corrected the "_audit_creation_date" for CIF export so Crystal Impact's Diamond now works.
  • 29 Sep  2005: Listing of all remarks, tests & comments under Details, Bij changes.
  • 28 Sep  2005: Multiple structures now possible for Bonds calculation, other corrections.
  • 22 Sep  2005: Search on c/a ratios is now possible.
  • 22 Sep  2005: Export in old ICSD format possible under Details (for Vladimir Kuznetsov).
  • 21 Sep  2005: Multiple structures can now be selected for Structure and Profile display.
  • 20 Sep  2005: Corrected display of PDF files on a Windows server & possible caching of structure display.
  • 02 Sep  2005: Isotype search using Wyckoff Symbols & Structure Types (thanks to Prof. R.Allmann & H.Schier).
  • 26 Aug  2005: Important new search possibilities eg for Wyckoff sequences, cell dimensions etc.
  • 15 Mar  2005: Version 2005/1 of the database containing 86272 entries installed on icsd.ill.fr.
  • 04 Feb  2005: Links to allow access to ICSD from on-line IUCr journals (with Mike Hoyland).
  • 14 Jan  2005: Corrected symmetry specs in CIF & Shel-X output (thanks Jacco van de Streek & Elias Vlieg).
  • 07 Dec  2004: Updated on-line journals link to point to ESRF-ILL library list.
  • 02 Nov  2004: Removed extra prefix 'i' for Acta E page numbers, since now corrected in database for 2003+.
  • 26 Oct  2004: Version 2004/2 of the database containing 82676 entries installed on icsd.ill.fr.
                                 There are 6234 new entries, and 982 were corrected.
  • 18 Oct  2004: Blank co-ordinates in CIF files replaced by "." (Bob Hanson).
  • 24 Aug  2004: New dialogue if incorrect password is entered.
  • 09 Aug  2004: The PDF number should now be searched in the Remarks field.
  • 05 Aug  2004: Lower case now acceptable for Remark Codes.
  • 27 July 2004: Added more search critera - Chemical names, molecular masses etc.
  • 19 July 2004: The Powder Diffraction File PDF number has been added to the Journal/PDF box.
  • 16 July 2004: A new "Centering" search field has been added (Centered, Polar, Neither).
  • 15 July 2004: You can now search on a unique ICSD "Collection Code" instead of an author name.
  • 14 June 2004: ICSD-for-WWW is now available for Mac OSX-10.3 thanks to Christian Baerlocher.
  • 05 July 2004: VRML files are no longer gzipped by default. Test what works best for your browser.
  • 02 June 2004: Facility to allow direct queries for IUCr checking, by-passing the user interface.
  • 03 May  2004: Fixed CIF and Shel-X export for space groups P3112 & P6122 (Thanks Dave Fletcher).
  • 19 Apr  2004: Fixed Details output corrupted by last change.
  • 16 Apr  2004: Added "i" prefix to Acta Cryst C. page numbers.
  • 16 Apr  2004: Corrected multiple references in "Details". (Thanks to Bryan Chakoumakos).
  • 14 Apr  2004: Changed XRef search to satisfy new XRef search engine. (Thanks to Hermann Schier).
  • 14 Apr  2004: Corrected bond calculation for rhombohedral space groups (linux & windows).
  • 08 Apr  2004: Corrected valence calc. for higher valence states (linux & windows).
  • 07 Apr  2004: Corrected display of d- and 1/d*d spacing powder plots.
  • 29 Mar  2004: Corrected CIF file for non-integer oxidation states (R.Hinek).
  • 26 Mar  2004: Failure to calculate pattern if string "nan" in title corrected.
  • 24 Mar  2004: Added Bonds button to all Display forms.
  • 19 Feb  2004: Emphasized buttons that must normally be clicked (Search, Plot, Display).
  • 13 Feb  2004: Folded CIF lines greater than 80 chars & included PowderCell export.
  • 06 Feb  2004: Added export in FullProf as well as Shel-X & CIF to Details form.
  • 05 Feb  2004: Finally (I hope :-) corrected MS-Windows server profile plotting with PDF.
  • 03 Feb  2004: Corrected MS-Windows server profile plotting and bonds calculation
           (If you use an earlier Windows server, please re-install new cgi-bin and new PHP-HTML).
  • 03 Feb  2004: Note: In postscript plotting with GSView, set Options/DSC Warnings to "off".
  • 07 Jan  2004: Corrected space group P 1- in structure and pattern drawing (was P -).
  • 19 Dec  2003: Beta version of Shel-X data export from "Details".
  • 18 Dec  2003: Compensated for "getenv" bug in some Redhat linux distributions.
  • 10 Dec  2003: Corrected page numbers for Acta Cryst E (preceding "i" for inorganic).
  • 09 Dec  2003: CIF line truncated to 95 character limit for Accelrys DS-ViewerLite 5.0
  • 02 Dec  2003: Corrected X-ray pattern calculation with deuterium (D.) replaced by H.
  • 02 Dec  2003: Minor mods needed for IBM-AIX implementation by Dr Kathy Tzeng (IBM-NY).
  • 28 Nov  2003: Bonds calculation now checks for error messages with link to the print-out.
  • 25 Nov  2003: Corrected occasional VRML error in structure display (new cgi-bin).
  • 20 Nov  2003: Corrected pattern calculation for deuterated samples (replaced D by D.)
  • 20 Nov  2003: Corrected failed bond length calculation due to missing libs /usr/lib/libg2c.*
  • 19 Nov  2003: Corrected an error in the reference list introduced by 12 Nov change.
  • 12 Nov  2003: Eliminated duplicate references from reference list.
  • 12 Nov  2003: Fixed error where multiple lines in "Bonded atoms" caused run-away xtal-3c jobs.
  • 13 Oct   2003: Run-away xtal-3c jobs are now killed when a new query is submitted.
  • 08 Oct   2003: Fixed problem with structure & pattern plotting on MS-Windows (new cgi-bin).
  • 25 Sept 2003: Corrected bug due to trailing spaces introduced by the 18 Sept bug fix :-)
  • 18 Sept 2003: Bug fix for flagging space groups not recognised by xtal-3c and lazy.
  • 16 Sept 2003: Bug fix for drawing structures when IP number not identified with a host name.

    Copying or publishing either the ICSD data or software without written permission is illegal.
    The ICSD database is copyright © 2015 by Fachinformationszentrum (FIZ) Karlsruhe
    The PHP-mySQL WWW interface is copyright © 2003-2015 by Peter Hewat
    The 3D crystal structure visualisation software, xtal-3d is copyright © 1994-2015 by Marcus Hewat
    The PHP-JMOL drawing software is copyright © 2006-2015 by Alan Hewat
    Please report technical problems with ICSD for WWW to alan.hewat[a]neutronoptics.com (Alan Hewat).