Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2019 Sep 23;52(Pt 5):918-925.
doi: 10.1107/S160057671900997X. eCollection 2019 Oct 1.

Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

D Zagorac  1   2 , H Müller  3 , S Ruehl  3 , J Zagorac  1   2 , S Rehme  3
Affiliations

Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

D Zagorac et al. J Appl Crystallogr. .

Abstract

The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.

Keywords: ICSD; Inorganic Crystal Structure Database; classification; standardization; theoretical structures.

PubMed Disclaimer

Figures

Figure 1
Figure 1
ICSD timeline.
Figure 2
Figure 2
Set of predefined keywords standardized according to physical properties of materials, applied methods and technical application, fully searchable in the ICSD. For the full list of the standardized keywords see the supporting information.
Figure 3
Figure 3
ICSD application graph, going from traditional applications such as searches for individual structures and using them in qualitative or quantitative analysis, to new fields of application, where the data are used to develop or optimize new materials following either the classical synthesis approach or the more modern in silico approach.
Figure 4
Figure 4
In the ‘Content Selection’ the user can choose ‘Theoretical Structures only’ (upper left corner) and afterwards ‘Experimental Information’ in the bottom left corner. The user is now directed to the ‘Experimental Information Search’ section in the middle, where user can choose one of the theoretical categories in the ‘Calculation Method’ field (bottom arrow). In the upper ‘Comments’ field, the user can search the ICSD for technical details of the calculations (upper arrow).
See this image and copyright information in PMC

References

    1. Allmann, R. & Hinek, R. (2007). Acta Cryst. A63, 412–417. - PMC - PubMed
    1. Belsky, A., Hellenbrandt, M., Karen, V. L. & Luksch, P. (2002). Acta Cryst. B58, 364–369. - PubMed
    1. Bergerhoff, G. & Brown, I. D. (1987). Crystallographic Databases, edited by F. H. Allen, G. Bergerhoff & R. Sievers. Chester: International Union of Crystallography.
    1. Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N. & Bourne, P. E. (2000). Nucleic Acids Res. 28, 235–242. - PMC - PubMed
    1. Buchsbaum, C., Höhler-Schlimm, S. & Rehme, S. (2010). Data Mining in Crystallography, edited by D. Hofmann & L. N. Kuleshova. Heidelberg: Springer Verlag.