Crystallographic databases and related resources

Databases

Primary crystallographic databases

These are the major public databases of crystal structure and related data. They are generally maintained by large organisations and are valuable resources for the benefit of science as a whole.

	BCS: Bilbao Crystallographic Server of crystallographic symmetry information
	BMCD: Biological Macromolecule Crystallization Database
	Crystallography Open Database: Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers
	CSD: Cambridge Structural Database of organic and metal-organic structures
	ICSD: Inorganic Crystal Structure Database
	NAKB: Nucleic Acids Knowledge Base (successor to the Nucleic Acid Database NDB)
	The Pauling File: Inorganic Materials Database containing Phase Diagram, Crystal Structure and Physical Property entries
	PDB: Protein Data Bank
	PDF: Powder Diffraction File of the International Centre for Diffraction Data

Secondary crystallographic databases

These are academic or small-scale databases which are not maintained with the same level of longevity or security that is expected of the primary Databases.

General

• Crystal Data [NIST]

Incommensurate structures

• B-IncStrDB Incommensurate structures Database [U. Bilbao]

Inorganic

• AFLOW - standard library of crystallographic prototypes, providing a complete description of each structure, including formulas for primitive vectors, basis vectors, and AFLOW commands to generate standardized cells [Naval Research Laboratory]
• Zeolites Database of Zeolite Structures and simulated powder patterns [International Zeolite Association Structure Commission]

Metal-organic frameworks

•  MOF nets  An overview / correlation matrix of MOFs and their respective nets [Frank Hoffmann: part of the site The Fascination of Crystals and Symmetry]

 Mineralogy and naturally occuring crystals

• MinCryst Mineral phases - over 5000 entries for around 2500 unique mineral names [Institute of Experimental Mineralogy, Moscow]
• American Mineralogist Crystal Structure Database [Mineralogical Society of America/Mineralogical Association of Canada]
• Mineralogy Database Crystallography, X-Ray powder diffraction, chemical composition, physical and optical properties, Dana's New classification, Strunz classification, and alphabetical listings of over 4200 mineral species. [webmineral.com: David Barthelmy]
• Athena Mineralogy [U. Geneva: Pierre Peroud]

Powder diffraction

• PowBase Searchable free-access database of constant-wavelength powder diffraction patterns (about 200 entries) [U. Lemans: A. Le Bail]
• SDPD-D Structure Determination from Powder Diffraction - Database of bibliography and methods [U. Lemans: A. Le Bail]

Surface structure

• Surface Crystallographic Database (SSD) Over 1250 atomic scale structures of surfaces [NIST]

Related databases

These are links to other databases in other subject areas that are nevertheless of interest to crystallographers.

Biomolecular structural science

• Lists of cis-pro and cis-peptides [Center for Structural Biology, U. Yale]
• SCOP Structural classification of proteins database [MRC Laboratory of Molecular Biology, Cambridge]

Materials science

• Material Properties Open Database Web-based, open access repository of quantitative information about the physical properties of crystalline materials.
• Materials Platform for Data Science The online platform MPDS (Materials Platform for Data Science) provides all the PAULING FILE data online via two access interfaces: browser-based graphical (GUI) and application programming (API) [Materials Design, Inc.]
• The Materials Project Open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials [U. Berkeley]
• MSIT Workplace Materials constitution, phase diagrams and thermodynamic data in materials chemistry [Materials Science International Team]

Physical and chemical data

• Periodic Table of Elements [U. Sheffield]
• The Fundamental Physical Constants [NIST]
• SI units conversions [TexcExpo Corp.]
• DABAX A Dynamic Database for X-ray applications, now included as part of the XOP software package [ESRF]
• Tables of X-ray mass attenuation coefficients and mass energy-absorption coefficients [NIST]
• RHF scattering factors for atoms, core and valence shells, excellent analytical approximations to these scattering factors and analytical wave functions which represent the results on which the scattering factors are based [Chemistry Group, State University of New York at Buffalo]
• X-ray Interactions with Matter [E. Gullikson: Center for X-ray Optics, Lawrence Berkeley National Laboratory]
• X-ray anomalous scattering [Biomolecular Structure Center, U. Wisconsin]
• Analytical Scattering Factor Functions for Free Atoms and Ions [Waasmaier, D. & Kirfel, A. (1995). Acta Cryst., A51, 416-431]
• Neutron Scattering lengths [CCP14 mirror of site originally at U. Illinois]
• Table of Nuclides [Korean Atomic Energy Research Institute]
• Table of Isotopes References and nuclear structure and decay data on radioactive isotopes [U. Lund/Lawrence Berkeley National Laboratory]

Samples

• MDPI Crystal samples registration, collection and exchange [Molecular Diversity Preservation International, Basel]

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Database services

• Physical Sciences Data-science Service crystallographic databases for use (free of charge) by all UK academics [University of Southampton / STFC]
• SRS Sequence Retrieval System: network browser for databanks in molecular biology [European Molecular Biology Laboratory]

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Coordination of data activities

• CODATA International Science Council Committee on Data for Science and Technology
• Data Science Journal An interdisciplinary journal of CODATA
• IUCr Committee on Data

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Data formats

• CIF Crystallographic Information File [IUCr]
• mmCIF Macromolecular Crystallographic Information File [IUCr]
• PDB Original Protein Data Bank format for macromolecular structures [PDB]
• CBF Crystallographic Binary File [IUCr]
• NeXus A Common Data Format for Neutrons and X-rays
• HDF Hierarchical Data Format [National Center for Supercomputing Applications, Illinois]

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Long-term preservation and access

• OAIS The Open Archival Information System Reference Model ISO 14721) [NOST/NASA]
• IUCr policy for archiving of electronic journals
• Digital Preservation Coalition

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Historical resources

A number of resources previously listed here have moved or no longer exist. Information on any continuing implementations of these should be sent to webmaster@iucr.org

• CRYSTMET: Metal and intermetallic structures [Formerly at http://www.tothcanada.com/databases.htm]
• Crystal Lattice Structures - a concise index by Strukturbericht designation, Pearson symbol and space group; also crystal structures of intermetallic alloy phases [Originally hosted by the Naval Research Laboratory at http://cst-www.nrl.navy.mil/lattice/. There is currently a mirrored copy at https://homepage.univie.ac.at/michael.leitner/lattice/index.html. Now superseded by the AFLOW library (see section Inorganics above)]
• X-ray scattering database [Originally hosted at U. Uppsala http://xray.uu.se. A mirror entry page is still visible at http://www.science.unitn.it/~fisica1/raggi_x/siti/xraywwwserver/xray%20wwwserver.htm. Some content is recoverable from the Internet Archive (most recent capture 30 June 2007) at https://web.archive.org/web/20070630142215/http://xray.uu.se]
• Centre for Molecular and Biomolecular Informatics [Radboud U. Medical Centre Nijmegen, currently (23 July 2018) undergoing restructuring]
• Atomic scattering factors, absorption coefficients and Thomson scattering [Formerly at Materials and Structures Laboratory, U. Tokyo. Some content is recoverable from the Internet Archive (most recent capture 10 February 2010) at https://web.archive.org/web/20100219081939/http://lipro.msl.titech.ac.jp:80/eindex.html]
• Elastic photon-atom scattering data [Formerly at Lawrence Livermore National Laboratory. Some content is recoverable from the Internet Archive (most recent capture 7 August 2007) at https://web.archive.org/web/20070807193939/http://www-phys.llnl.gov:80/Research/scattering/index.html]