Information on the topology and topological properties of crystalline structures can now be stored in the CIF-format (Crystallographic Information File). The release of a special dictionary describing the topology took place on July 17 on the website of the International Union of Crystallographers.Scientists from the SCTMS acted as initiators of updating the crystallographic data description format – CIF. Recall that is a standard text file format for representing crystallographic information. CIF stores diverse information (primarily experimental data) about crystal structures. An important scientific result is that the topological parameters and the topology of crystal structures – information computed by the ToposPro software package – can now be stored in a generally accepted form, and now all programs, databases, tools of crystal data processing must consider the updated format.
The process of acceptance and approval of the topological dictionary for the CIF-format lasted from August 2017, when the Congress and General Assembly of the International Union of Crystallography in Hyderabad (India) SCTMS director Vladislav Blatov suggested to extend CIF with a special directory describing data on topology and topological properties of crystals. In 2018, software engineers and experts in crystal chemistry participated in online discussion of the data dictionary for CIF format on the website of the Commission of the International Union of Crystallography.
“At present, crystallographers around the world have the opportunity to save information about the topology, no information will be lost after the calculations, scientists will finally be able to fully exchange this information – Prof. Vladislav Blatov comments. – But the most important thing is that the modernized format can save the adjacency matrix of a crystal structure that contains information on all its topological properties. Considering the matrix and using TopoPro it is possible to compute a variety of other topological parameters”.
The topological extension of the CIF-format, now available in full on the IUCr website, solves one of the important problems of modern crystal chemistry in preserving information. In the future, it will significantly extend the instruments of software engineers, developers of database and information exchange systems for the design of crystal compounds.