Crystallographic Information File (CIF) is a standard text file format for representing crystallographic information, promulgated by the International Union of Crystallography (IUCr). CIF stores diverse information (primarily experimental data) about crystal structures.
One of the main areas of SCTMS activity is studying topological characteristics of crystal structures and ToposPro software package computes topological parameters and the very topology of crystal structures. The issue of modern crystal chemistry consisted in that it was impossible to save acquired information in any common form (on magnetic media, databases, etc.) and it was actually lost after calculations. That’s why at the Congress in Hyderabad in August 2017 SCTMS director Vladislav Blatov offered to extend CIF with special directory describing data on topology and topological properties of crystals.
From February to March 2018 software engineers and experts in crystal chemistry participated in online discussion of data dictionary for CIF format on the website of the Commission of the International Union of Crystallography. “After an extended discussion, - Prof. Blatov comments, - our proposals were accepted with minor modifications. Thus, we can confirm that new version of CIF-format has been approved”.
All programs, databases, tools of crystal data processing must consider the format. They will be capable to save and exchange topological data. The modernized format can save an adjacency matrix of a crystal structure that contains information on all topological properties. Considering the matrix and using TopoPro it is possible to compute a variety of other topological parameters.
“I consider our achievement as scientifically significant, - Prof. Blatov continues, - it advances instruments of software engineers, developers of database and information exchange systems for design of crystal compounds. Actually we have pioneered and offered such format first in the world”.