ICSD 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.