Inorganic Crystal Structure Database – ICSD News

The ICSD database now contains 307,301 crystal structures.

During the update procedure, 8,283 new entries were added, 1,257 entries were modified and 27 entries were removed. The work on structure types has been expanded to the newly added and modified data. About 208,000 ICSD entries have now been assigned to 10,666 distinct structure types.

The ICSD web version 5.3.0 is now online.

This version contains the following changes/additions:

• We have expanded and optimized the hyperlink search introduced in the last release version of ICSD. 
• We have also revised the structure type search, which now also displays the definitions and other information for the structure types interactively. Previously we provided the definitions as a downloadable Excel spreadsheet, but now this is integrated into ICSD and you get the definitions and some other information directly when you type in a structure type.
• In addition to the regular inclusion of abstracts, we were able to add about 5,000 free abstracts from OpenAlex.

the 300,000 structure is a nitridometallate structure

Karlsruhe, 23 May 2024— The 300,000 structure in ICSD is Ca2NiN2 and was described by Simon D. Kloß and J. Paul Attfield in the article "Low-dimensional magnetism in calcium nitridonickelate(II) Ca2 NiN2" (DOI: 10.1039/d1cc04001d). In nitridometalates, Ni with oxidation state +II is very unusual. The compound could only be synthesized at high temperature and pressure. 

The crystalline Ca2NiN2 can be assigned to the Na2HgO2 structure type. The coordination spheres of the different elements are interesting here. For example, the Ni²⁺ features a linear complex anion, the stability of which is probably significantly influenced by the covalent Ni-N multiple bonding and the associated short Ni-N bond distances. The calcium and nitrogen ions form layers of edge-sharing square pyramids (CaN5; shown in green in the image) and octahedra (NCa5Ni; shown in blue in the image), respectively. The successful synthesis of Ca2NiN2 paves the way for a new class of late transition metal nitrides that may exhibit interesting electronic properties. This makes the compound a typical representative of inorganic compounds in ICSD that can potentially be used in research into new materials. This compound will be included in the next ICSD release 2024.2 under the collection code 149497.

CoreTrustSeal award for secure, long-term provision of data 

Karlsruhe, 22 April 2024 – ICSD is an internationally recognized service in the field of crystallography and includes the world’s largest database for fully determined inorganic crystal structures.  FIZ Karlsruhe – Leibniz Institute for Information Infrastructure is responsible for ICSD and has successfully subjected the database to an independent assessment by CoreTrustSeal. The CoreTrustSeal certificate certifies that ICSD’s data management and the long-term access to the data are trustworthy. We are delighted that we meet the strict quality criteria of CoreTrustSeal and are allowed to bear its seal of approval for trustworthy data archives for the next three years.   
CoreTrustSeal is a non-profit organization that promotes sustainable and trustworthy data infrastructures worldwide. Certification is based on a two-stage process: first a comprehensive self-evaluation based on 16 assessment criteria, followed by an external assessment by independent experts appointed by CoreTrustSeal. Not only the technical infrastructure of the data archive is assessed, but also measures for data curation and its traceability and thus in particular the scientific expertise of the employees. 
Another very important issue for certification is the long-term archiving of research data. FIZ Karlsruhe can rely on its own repository RADAR for this purpose and was thus able to meet all the necessary requirements. Aspects such as organizational management, long-term financing and continuity planning of the operating institution are also evaluated.

Details of the requirements and a copy of the certification assessment for ICSD can be viewed on the CoreTrustSeal website. With regard to the highly dynamic nature of technical developments, the validity of the certificate is limited to three years before the trustworthiness can be reconfirmed.

"ICSD has been one of our core products for over 40 years and the community has been attesting to our high data quality and the high value of our data for science for many years. I am particularly pleased that we have now also been certified as trustworthy and sustainable by the Core Trust Seal," says Prof. Dr. Wolfram Horstmann, President & CEO of FIZ Karlsruhe.

Details on our services, prices, contract  terms and various other information material is available at https://icsd.products.fiz-karlsruhe.de/en. There is also the opportunity to test ICSD without obligation. The ICSD team will be happy to answer any questions you may have: icsd [at] fiz-karlsruhe.de.

The ICSD database now contains 299,045 crystal structures.

During the update procedure, 7,688 new entries were added, 1,889 entries were modified and 25 entries were removed. The work on structure types has been expanded to the newly added and modified data. About 204,000 ICSD entries have now been assigned to 10,670 distinct structure types.

The ICSD web version 5.2.0 is now online. 

This version contains the following changes/additions:

• We have added the option to use the values of most data fields as search terms in both the List View and the Detailed View. This is called a hyperlink search and allows easy navigation to other structures with, for example, the same space group, authors, composition or many other data values. A history of the last hyperlink searches is also displayed so that you can quickly jump back to previous points or the original search.
• The search function for the hierarchical classification of minerals now allows filtering by (automatically truncated) terms. A new search option for the Mineral Series has also been added.
• We have also revised the powder diagram simulation and now also support the scattering vector Q.
• Through collaboration with the International Centre for Diffraction Data (ICDD) we were able to add calculated PDF numbers for most of the inorganic structures. 
• And there have been lots of technical updates and modernisations.

The ICSD database now contains 291,382 crystal structures.

During the update procedure, 9,781 new entries were added, 1,176 entries were modified and 25 entries were removed. The work on structure types has been expanded to the newly added and modified data. About 200,000 ICSD entries have now been assigned to 10,648 distinct structure types.

The ICSD web version 5.1.0 is now online.

This version contains the following changes/additions:

• We have continued the standardization of mineral names and this project should be completed in one of the next updates. Of course, we will continue to include minerals with standardized names.
• By popular request, we have included the option to export structures to ICSD in the "cel" format used by the PowderCell program.
• In addition, there have been a lot of technical updates and modernisations.

The ICSD database now contains 281,626 crystal structures.

During the update procedure, 9,805 new entries were added, 1000 entries were modified and 439 entries were removed. The work on structure types has been expanded to the newly added and modified data. About 195,000 ICSD entries have now been assigned to 10,640 distinct structure types.

The ICSD web version 5.0.0 is now online.

This version contains the following changes/additions:

• We have continued the standardisation of mineral names. In addition, links to the mineral databases "webmineral.com" and "mindat.org" have been added for mineral entries in ICSD, allowing further information on the minerals to be obtained.
• We have now also included the hierarchical classification for a large part of the minerals. This can be used to easily find minerals in the same hierarchical level (or below).
• We are very happy to announce that we have topological information available for about half of the inorganic structures in ICSD. This had been possible through a cooperation with the team around Prof. Blatov who had been developing ToposPro - a program for the comprehensive analysis of geometric and topological properties of periodic structures. In a first step, the information from this will be used to enable a search for the coordination of a central atom. This coordination can then also be represented visually. In later extensions, search options for the topological properties will also be added.
• In addition, there have been a lot of technical updates and modernisations.

The ICSD database now contains 272,260 crystal structures.

During the update procedure, 10,059 new entries were added, 779 entries were modified and 41 entries were removed. The work on structure types has been expanded to the newly added and modified data. About 180,000 ICSD entries have now been assigned to 10,274 distinct structure types.

The ICSD web version 4.9.0 is now online.

This version contains the following changes/additions:

• The CCDC number is now clearly displayed in the list view of the results.
• The export of a powder pattern to a PDF has been redesigned.
• We are still working on providing IMA approved names for all minerals. The search for mineral names and IMA approved mineral names has been improved. Since this is a work in progress, not all entries have IMA approved names yet.
• From now on we can provide you with a link to the Open Quantum Materials Database (OQMD). OQMD offers DFT calculated thermodynamic and structural properties, many of them on the basis of ICSD data, therefore the link is done via the Collection Codes.
• We inserted author IDs (ORCID) which link to the entries on the ORCID website https://orcid.org/. Search queries can also be performed using an ORCID.
• In addition, some minor bugs have been fixed and the wording of some descriptions has been clarified.

The ICSD database now contains 262,242 crystal structures.

During the update procedure, 11,932 new entries were added, 728 entries were modified and 33 entries were removed. The work on structure types has been expanded to the newly added and modified data. More than 180,000 ICSD entries have now been assigned to 9,852 distinct structure types.

The ICSD web version 4.8.0 is now online.

This version contains the following changes/additions:

• We have improved the password change function within ICSD.
• We are still working on providing IMA approved names for all minerals. The search for mineral names and IMA approved mineral names has been improved. Since this is a work in progress, not all entries have IMA approved names yet. We will continue to update the mineral names in the next few updates until all minerals in ICSD have an IMA approved mineral name.
• In addition, some minor bugs have been fixed and the wording of some descriptions has been clarified.

On 10 December 2021, the German Federal Office for Information Security (BSI) warned of a critical vulnerability in a Java library. Affected is Log4j, a component administered by the Apache Foundation for recording so-called log entries. Mainly affected is Log4j in versions 2.0 to 2.14.1. This library is also used in the latest ICSD Desktop and ICSD Intranet version 2021.2. We provide a file to replace the vulnerable log4j version with the latest version 2.17. Please download the patch and follow the instructions in the accompanying file.

More information can be found here

25.10.2021

The ICSD database now contains 250,343 crystal structures.

During the update procedure, 7,574 new entries were added, 307 entries were modified and 79 entries were removed. The work on structure types has been expanded to the newly added and modified data. More than 180,000 ICSD entries have now been assigned to 9,873 distinct structure types.

25.10.2021

The ICSD web version 4.7.0 is now online.

This version contains the following changes/additions:

• We have added a new search field for the CCDC deposition number. This is helpful for entries that have been deposited in the joint deposition service of CCDC and FIZ Karlsruhe, as these entries may contain additional information like the structure factors.
• We are currently working on providing IMA approved names for all minerals. These names are searchable and will be displayed together with the original mineral names used by the authors. Since this is a work in progress, not all entries have IMA approved names yet. We will continue to update the mineral names in the next updates until all minerals in ICSD have an IMA approved mineral name.
• We have also extended the Expert Search. Searches can now be performed with regard to the radiation source and the sample type.
• In addition, some minor bugs have been fixed and the wording of some descriptions has been clarified.

06.05.2021

The ICSD database now contains 242,828 crystal structures.

During the update procedure, 10,862 new entries were added, 164 entries were modified and 26 entries were removed. The work on structure types has been expanded to the newly added and modified data. More than 175,000 ICSD entries have now been assigned to 9,724 distinct structure types.

06.05.2021

The ICSD web version 4.6.0 is now online.

This version contains the following changes/additions:

• We added a new search field for DOIs on the Basic Search mask as well as the Bibliography mask.
• The export option now allows to choose between the published data and the standardized data to be written to a CIF file.
• The API has been extended to also allow the selection of content (experimental inorganic structures, experimental metal-organic structures or theoretical inorganic structures) similar to the regular interface.
• We fixed some minor bugs in the display of entries.

27.10.2020

The ICSD database now contains 232,012 crystal structures.

The re-evaluation and recreation of the missing NIST legacy data from the last release is now finished. Most of the structures from the original NIST legacy data could be recreated and we include a significant amount of additional structures from these publications.

During the update procedure, 13,256 new entries were added, 808 entries were modified and 83 entries were removed. More than 170,000 ICSD entries have now been assigned to 9,490 distinct structure types.

27.10.2020

ICSD web version 4.5.0 is now online.

This update includes the following changes/additions:

• We have implemented a functionality that allows to link to other resources from the ICSD (Link out) and to link to ICSD entries from other databases (Link in). A link to the joint crystal structure depot at the CCDC is already implemented and other options will follow in the next releases.
• We have also revised the search in the two search fields wyckoff sequence and structure type, so that more precise search options are available here.
• We have also introduced a display on the export mask that shows the current download status for export files and the limit.

14.09.2020

The recording of the webinar of August 27th on the topic of a common interface for searching across both databases is now available here and the slides are also available here.

What is the next step?

A second joint interactive session is planned for October 7th, where we will discuss your requirements and priorities for a common interface that will enable advanced searches and other services across both databases. The joint interactive session is planned as an open, guided discussion to gather your requirements and identify some use cases that will help us prioritize the development of the required functionality.

If you are interested in participating, please register here:
https://info.ccdc.cam.ac.uk/csd-icsd

03.09.2020

Since mid-2018, the CCDC and FIZ Karlsruhe have been offering the crystallographic community a joint depot, which standardizes the deposit of crystal structures for inorganic and organic structures. Scientists currently find further information on many crystallographic structures in the two cured databases Cambridge Structural Database (CSD) and Inorganic Crystal Structure Database (ICSD) which will be currently linked to the common repository, so that users can be directed to the two databases for further information. This step is currently in progress.

The next goal is the generation of a common search interface to provide researchers with easy access to the entire data set of inorganic and organic crystal structures, especially with regard to data mining projects.

As the overlap between inorganic and organic structures increases, the common search interface will offer scientists working at the interface between inorganic and organic chemistry an easier and faster way to find relevant structures.

On 27 August we held a webinar on this topic.

30.07.2020

Since mid-2018, the CCDC and FIZ Karlsruhe have been offering the crystallographic community a joint depot, which standardizes the deposit of crystal structures for inorganic and organic structures. Scientists currently find further information on many crystallographic structures in the two cured databases Cambridge Structural Database (CSD) and Inorganic Crystal Structure Database (ICSD) which will be currently linked to the common repository, so that users can be directed to the two databases for further information. This step is currently in progress.

The next goal is the generation of a common search interface to provide researchers with easy access to the entire data set of inorganic and organic crystal structures, especially with regard to data mining projects.

As the overlap between inorganic and organic structures increases, the common search interface will offer scientists working at the interface between inorganic and organic chemistry an easier and faster way to find relevant structures.

We would like to have your feedback on what requirements you have for such a common search interface to meet your needs.
Please join us in our joint CSD/ICSD webinar on August 27th, 16:30-17:30 CET!
https://info.ccdc.cam.ac.uk/csd-icsd

More than that we would be pleased if you would invest 5 minutes to participate in our joint survey on this topic: https://www.surveymonkey.co.uk/r/CSD-ICSD.

01.07.2020

As part of its economic stimulus package to combat the Corona crisis, the governing coalition has agreed to reduce the VAT rate from 19 to 16 percent for the period from July 1 to December 31, 2020. This will also affect ICSD prices. The updated price list can be found here.

14.05.2020

ICSD web version 4.4.0 is now online.

This version contains the following changes/additions:

• The database was changed to UTF-8 format. This allows in particular for the inclusion of all special characters in abstract, title and author names.
• Nowadays some articles are only published online. In many cases, these articles no longer have classic page numbers and are in addition provided with an article identification number. This number is now displayed accordingly in the ICSD references.
• We have revised the CIF export and made some corrections and additions. However, we have also removed the R-value from the CIF export, as it is not stored which R-value is involved in each individual case.

14.05.2020

The ICSD database now contains 218,839 crystal structures.

As you probably know, we ended our long-standing cooperation with NIST three years ago. As a result, we are no longer allowed to provide the NIST Metals File data, which we had integrated into ICSD over 10 years ago. We have therefore decided to re-evaluate and recreate this data, which is valuable to ICSD. The NIST Metals File contained crystal structure data from publications dating from 1913 to 1995. About 8,000 crystal structures were fully determined, and more than 21,000 structures were assigned coordinates based on a structure type.

For almost 34,000 structures we have re-evaluated the publications in the last three years. Many data sets have been revised. 3,712 structures from these publications that had not been included in ICSD were newly recorded. A small amount of structures have not been re-entered because the publications could not be found. With this update, 5,289 structures from the NIST Metals File have to be deleted from ICSD. They will, however, be re-evaluated and recreated within the next few months and included in the next update of ICSD.

During the update procedure, 7,848 new entries were added, 2,892 entries were modified and 5,311 (including 5,289 NIST Metals file data) entries were removed. More than 163,000 ICSD entries have now been assigned to 9,472 distinct structure types.

You will find the new general terms and conditions under the following link:
https://icsd.products.fiz-karlsruhe.de/en/support/support

27. November 2019

The price for ICSD licenses will be adjusted for 2020 with a moderate price increase. The new prices apply from January 1, 2020 and can already be viewed at the following link:
https://icsd.products.fiz-karlsruhe.de/en/support/support#prices2020

If you have any questions about the price list, please contact the ICSD team at Mo-Fr from 9 a.m. to 4 p.m. by telephone: +49 (0)7247 / 808-555 or icsd [at] fiz-karlsruhe.de (icsd[at]fiz-karlsruhe[dot]de).

ICSD, our information service in crystallography makes a customer survey: https://www.surveymonkey.de/r/D2KZXFY

Please take the time to answer some questions and help us to make ICSD even better.

13. November 2019

The ICSD database now contains 216,302 crystal structures.

During the update procedure, 6,279 new entries were added, 5,041 entries were modified and 206 entries were removed. The work on structure types has been expanded to the newly added and modified data. More than 163,000 ICSD entries have now been assigned to 9,397 distinct structure types.

13. November 2019

The ICSD web version 4.3.0 is now online.

This version contains the following changes/additions:

• We added a new search field: Free text search. This field allows to search in all text-based fields in ICSD (e.g. authors, journal title, structure types, comments, …)
• The search options are expanded with a new search mask: Expert search. The expert search offers a command line option to define the search query using most of the fields already available in the regular interface. The advantage of using the command line rather than the regular interface is that the search fields can be combined in many more ways using Boolean operators and grouping searches than is possible using the regular interface.
• We added support for TeX/LaTeX rendering in some fields (abstract and title of article) in ICSD.
• The long view export has been extended to include DOIs. In addition we have fixed a bug where positive oxidation numbers were written with two “+” for the standardized data.
• We fixed a bug that prevented the display of simulated powder patterns in some cases. This bug also affected the display of histograms for bond lengths.

16. May 2019

The ICSD database now contains 210,229 crystal structures.

During the update procedure, 6,752 new entries were added (1,199 theoretical structures and 5,553 experimental structures), 6,247 entries were modified and 353 entries were removed. The work on structure types has been expanded to the newly added and modified data. More than 163,000 ICSD entries have now been assigned to 9,290 distinct structure types.

16. May 2019

The ICSD web version 4.2.0 is now online.

With this version we have redesigned the calculation of the powder pattern. Some functions are only available in the interactive display, e.g. the pattern indices.

In addition, we have added another option to the content selection. You can now choose between experimental inorganic structures, experimental organo-metallic structures and theoretical structures.

There are also some minor improvements in the search fields, e.g. it is now possible to select more than one calculation method for theoretical structures.

We have also implemented the option to select all entries in the List View again, but you can also select only all entries of the current page.

06. December 2018

The ICSD database now contains 203,830 crystal structures.

During the update procedure, 4,696 new entries were added (1,347 theoretical structures and 3,349 experimental structures), 4,797 entries were modified and 332 entries were removed. The work on structure types has been expanded to the newly added and modified data. More than 159,000 ICSD entries have now been assigned to 9,015 distinct structure types.

06. December 2018

The ICSD web version 4.1.0 is now online.

This release of ICSD includes a new design for the Detailed View. This new design should be more readable and it also includes more information; especially for theoretical structures much more information is now provided.

For the generation of powder patterns there is now an additional parameter for the zero shift.

We have also reimplemented the csv export for the List View. This export uses the currently applied column selection.

11. June 2018

The ICSD database now contains 199,466 crystal structures.
During the update procedure, 5,947 new entries were added (1,400 theoretical structures and 4,547 experimental structures), 5,450 entries were modified and 359 entries were removed. The work on structure types has been expanded to the newly added and modified data. More than 157,483 ICSD entries have now been assigned to 9,013 distinct structure types.

11. June 2018

The ICSD web version 4.0.0 is now online.

This release of ICSD includes major changes in the general design and in the visualization part of the interface. Apart from regular bug fixes we included the following significant improvements:

List View:

• Up to 50 entries can be displayed at once.
• The fields displayed in the list View can be changed by the user.
• A structure display is added as a tooltip for the fields sum formula and space group (HMS).
• The filter options is improved and provides more options.

Powder pattern simulation:

• The limit in the number of different atom types was removed.
• The limit in the number of atoms was removed.
• The number of supported unconventional space group settings was increased.

Structure Visualization:

• Introduced a feature to view only the environment of an atom.
• Included options to measure distances and angles in the structure visualization.

15. January 2018

JAICI in dialogue with prominent Japanese users

JAICI interview with

• Professor Hideo Hosono 
  (Laboratory for Materials and Structures, Institute of Innovative Research – Tokyo Institute of Technology/Japan)
• Associate Professor Satoru Matsuishi 
  (Materials Research Center for Element Strategy – Tokyo Institute of Technology/Japan)
• Assistant Professor Soshi Iimura
  (Laboratory for Materials and Structures, Institute of Innovative Research – Tokyo Institute of Technology/Japan)

Please find the interview