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</li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-tunisia">Bruker OpenLab Tunisia</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-algeria">Bruker OpenLab Algeria</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/panalytical-openlab-turkey">PANalytical OpenLab Turkey</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-vietnam">Bruker OpenLab Vietnam</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/agilent-openlab-hong-kong">Agilent OpenLab Hong Kong</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/panalytical-openlab-mexico">PANalytical OpenLab Mexico</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/rigaku-openlab-colombia">Rigaku OpenLab Colombia</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/grenoble-darmstadt">grenoble-darmstadt</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/agilent-openlab-turkey">Agilent OpenLab Turkey</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-indonesia">Bruker OpenLab Indonesia</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-uruguay">Bruker OpenLab Uruguay</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/rigaku-openlab-cambodia">Rigaku OpenLab Cambodia</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/panalytical-openlab-ghana">PANalytical OpenLab Ghana</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-morocco">Bruker OpenLab Morocco</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/agilent-openlab-argentina">Agilent OpenLab Argentina</a> </li> <li> <a href="https://www.iucr.org/outreach/openlabs/bruker-openlab-pakistan">Bruker OpenLab Pakistan</a> </li> </ul> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/crystal-growing-competition">crystal growing competition</a> <ul> <li> <a href="https://www.iucr.org/outreach/crystal-growing-competition/submit-entry">submit entry</a> </li> </ul> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/africa">initiative in africa</a> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/laamp">LAAAMP</a> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/icsu2015">IUCr-ICSU 2015</a> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/fund">outreach and education fund</a> </li> <li> <a class="drop" href="https://www.iucr.org/outreach/iycr">iycr2014</a> </li> </ul> </li> </ul> </nav>  </header> </div>          <div class="wrapper bgded overlay" style="background-image:url('/cgi-bin/getiucrphoto.php?ms=data&no=6');"> <div id="pagetitle" class="hoc clear"> <div id="logo" class="fl_left"><a href="https://www.iucr.org/resources/data"><img src="https://www.iucr.org/__data/assets/image/0008/130301/IUCr-logo-White.png" alt="[IUCr logo]" title="[Crystallographic data]" style="width:66px;margin-top:-28px;margin-right: 24px;margin-bottom:6px;" /></a></div> <a href="https://www.iucr.org/resources/data" title="[Crystallographic data]"><h2>Crystallographic data</h2></a></div></div>      <div id="breadcrumb"> <a href="https://www.iucr.org">iucr</a>  >  <a href="https://www.iucr.org/resources">resources</a>  >  <a href="https://www.iucr.org/resources/data">data</a>  >  <a href="https://www.iucr.org/resources/data/databases">databases</a> </div>         <div class="wrapper row3" id="page_body"> <main class="hoc container clear">  <div class="motd"> </div>  <div class="clear">   <div id="_layout_34Q" class="content three_quarter first"></div> <div id="_layout_34" class="content three_quarter"></div> <div id="_layout_full" class="content"> <div id="content_div_795"> <h1>Crystallographic databases and related resources</h1> <div class="one_third first"> <ul> <li>Databases <ul> <li>Primary Crystallographic Databases</li> <li>Secondary Crystallographic Databases</li> <li>Related Databases</li> </ul> </li> <li>Database services</li> <li>Coordination of data activities</li> <li>Data formats</li> <li>Long-term preservation and access</li> <li>Historical resources</li> <li style="list-style: none"> </li> </ul> </div> <div class="one_third"> <a href="https://datascience.codata.org/articles/10.5334/dsj-2017-038/" target="_blank"><img src="https://www.iucr.org/__data/assets/image/0018/138132/dsj-2017-038.jpg" alt="[Crystallography and Databases paper in data Science Journal]" style="width:160px;" /></a> <p><a href="https://datascience.codata.org/articles/10.5334/dsj-2017-038/" target="_blank">Crystallography and Databases: a review article in <em>Data Science Journal</em> (2017)</a></p> </div> <div class="one_third"> <a href="https://journals.iucr.org/b/issues/2002/03/01/issconts.html"><img src="https://www.iucr.org/__data/assets/image/0005/797/databaseissue.gif" alt="[Databases special issue of Acta Cryst. Sections B and D]" style="width:160px;" /></a> <p><a href="https://journals.iucr.org/b/issues/2002/03/01/issconts.html"><em>Acta Crystallographica Sections B</em> and <em>D</em> joint special issue on crystallographic databases (2002)</a></p> </div> <h2 style="clear:both;">Databases</h2> <h3>Primary crystallographic databases</h3>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. <table cellspacing="16"> <tbody>  <tr> <td align="right"><a href="http://www.cryst.ehu.es/"><img src="https://www.iucr.org/__data/assets/image/0020/25391/bcs.jpg" alt="[logo]" style="width:200px;" width="200" /></a></td> <td><a href="http://www.cryst.ehu.es/">BCS</a>: Bilbao Crystallographic Server of crystallographic symmetry information</td> </tr> <tr> <td align="right"><a href="http://xpdb.nist.gov:8060/BMCD4/"><img src="https://www.iucr.org/__data/assets/image/0016/4561/bmcd.gif" alt="[BMCD logo]" style="width:100px;" height="80" hspace="0" vspace="0" width="100" /></a></td> <td><a href="http://bmcd.ibbr.umd.edu">BMCD</a>: Biological Macromolecule Crystallization Database</td> </tr> <tr> <td align="right"><a href="http://www.crystallography.net"><img src="https://www.iucr.org/__data/assets/image/0006/126168/codsmall.jpg" alt="[COD logo]" style="max-width:128px" /></a></td> <td><a href="http://www.crystallography.net">Crystallography Open Database</a>: Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers</td> </tr> <tr> <td align="right"><a href="http://www.ccdc.cam.ac.uk/solutions/csd-system/components/csd/"><img src="https://www.iucr.org/__data/assets/image/0007/126169/ccdc.png" alt="[CCDC logo]" style="width:126px;" width="126" /></a></td> <td><a href="http://www.ccdc.cam.ac.uk/solutions/csd-system/components/csd/">CSD</a>: Cambridge Structural Database of organic and metal-organic structures</td> </tr> <tr> <td align="right"><a href="http://www.fiz-karlsruhe.de/icsd.html"><img src="https://www.iucr.org/__data/assets/image/0018/116514/csm_FIZ_ICSD_Logo_930b5fe4ec.png" alt="[ICSD logo]" style="border: 0px solid rgb(0, 0, 0);" /></a></td> <td><a href="https://www.fiz-karlsruhe.de/en/leistungen/kristallographie/icsd.html">ICSD</a>: Inorganic Crystal Structure Database</td> </tr> <tr> <td align="right"><a href="https://nakb.org"><img src="https://www.iucr.org/__data/assets/image/0006/156417/nakb.png" alt="[NAKB logo]" style="width:126px;" hspace="0" vspace="0" width="126" /></a></td> <td><a href="https://nakb.org">NAKB</a>: Nucleic Acids Knowledge Base (successor to the Nucleic Acid Database NDB)</td> </tr> <tr> <td align="right"><a href="http://www.materialsdesign.com/medea/pauling"><img src="https://www.iucr.org/__data/assets/image/0003/4566/pauling.gif" alt="[Pauling File logo]" style="width:90px;" height="58" hspace="0" vspace="0" width="90" /></a></td> <td>The <a href="https://paulingfile.com">Pauling File</a>: Inorganic Materials Database containing Phase Diagram, Crystal Structure and Physical Property entries</td> </tr> <tr> <td align="right"><a href="http://www.pdb.org"><img src="https://www.iucr.org/__data/assets/image/0004/4567/pdb.gif" alt="[PDB logo]" style="width:121px;" height="26" hspace="0" vspace="0" width="121" /></a></td> <td><a href="http://www.pdb.org">PDB</a>: Protein Data Bank</td> </tr> <tr> <td align="right"><a href="http://www.icdd.com/"><img src="https://www.iucr.org/__data/assets/image/0005/4568/icdd.gif" alt="[ICDD logo]" style="width:120px;" height="49" hspace="0" vspace="0" width="120" /></a></td> <td><a href="http://www.icdd.com/">PDF</a>: Powder Diffraction File of the International Centre for Diffraction Data</td> </tr> </tbody> </table> <h3>Secondary crystallographic databases</h3>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. <h4>General</h4> <ul> <li><a href="https://www.nist.gov/publications/nist-3-nist-crystal-data">Crystal Data</a> [NIST]</li> </ul> <h4>Incommensurate structures</h4> <ul> <li><a href="https://www.cryst.ehu.eus/bincstrdb/">B-IncStrDB</a> Incommensurate structures Database [U. Bilbao]</li> </ul> <h4>Inorganic</h4> <ul> <li><a href="http://www.aflowlib.org/CrystalDatabase/">AFLOW</a> - 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]</li> <li><a href="http://www.iza-structure.org/databases">Zeolites</a> Database of Zeolite Structures and simulated powder patterns [International Zeolite Association Structure Commission]</li> </ul> <h4>Metal-organic frameworks</h4> <ul> <li> <a href="https://crystalsymmetry.wordpress.com/nets/mof-nets/">MOF nets</a>  An overview / correlation matrix of MOFs and their respective nets [Frank Hoffmann: part of the site <a href="https://crystalsymmetry.wordpress.com/">The Fascination of Crystals and Symmetry</a>]</li> </ul> <h4> Mineralogy and naturally occuring crystals</h4> <ul> <li><a href="http://database.iem.ac.ru/mincryst/">MinCryst</a> Mineral phases - over 5000 entries for around 2500 unique mineral names [Institute of Experimental Mineralogy, Moscow]</li> <li><a href="http://www.geo.arizona.edu/xtal-cgi/test"><em>American Mineralogist</em> Crystal Structure Database</a> [Mineralogical Society of America/Mineralogical Association of Canada]</li> <li><a href="http://webmineral.com/">Mineralogy Database</a> 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]</li> <li><a href="http://un2sg4.unige.ch/athena/mineral/mineral.html">Athena Mineralogy</a> [U. Geneva: Pierre Peroud]</li> </ul> <h4>Powder diffraction</h4> <ul> <li><a href="http://www.cristal.org/powbase/index.html">PowBase</a> Searchable free-access database of constant-wavelength powder diffraction patterns (about 200 entries) [U. Lemans: A. Le Bail]</li> <li><a href="http://www.cristal.org/iniref.html">SDPD-D</a> Structure Determination from Powder Diffraction - Database of bibliography and methods [U. Lemans: A. Le Bail]</li> </ul> <h4>Surface structure</h4> <ul> <li><a href="https://www.nist.gov/publications/nist-42-nist-surface-structure-database-version-30">Surface Crystallographic Database (SSD)</a> Over 1250 atomic scale structures of surfaces [NIST]</li> </ul> <h3>Related databases</h3> <p>These are links to other databases in other subject areas that are nevertheless of interest to crystallographers.</p> <h4>Biomolecular structural science</h4> <ul> <li><a href="http://www.csb.yale.edu/userguides/databases/cis_list.html">Lists of cis-pro and cis-peptides</a> [Center for Structural Biology, U. Yale]</li> <li><a href="http://scop.mrc-lmb.cam.ac.uk/scop/"><strong>SCOP</strong></a> Structural classification of proteins database [MRC Laboratory of Molecular Biology, Cambridge]</li> </ul> <h4>Materials science</h4> <ul> <li><a href="http://mpod.cimav.edu.mx/" target="_blank">Material Properties Open Database</a> Web-based, open access repository of quantitative information about the physical properties of crystalline materials.</li> <li><a href="https://mpds.io">Materials Platform for Data Science</a> 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.]</li> <li><a href="https://materialsproject.org/" target="_blank">The Materials Project</a> 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]</li> <li><a href="http://www.msiwp.com/">MSIT Workplace</a> Materials constitution, phase diagrams and thermodynamic data in materials chemistry [Materials Science International Team]</li> </ul> <h4>Physical and chemical data</h4> <ul> <li><a href="http://www.webelements.com/">Periodic Table of Elements</a> [U. Sheffield]</li> <li><a href="http://physics.nist.gov/cuu/Constants/index.html">The Fundamental Physical Constants</a> [NIST]</li> <li><a href="http://www.techexpo.com/techdata/techcntr.html">SI units conversions</a> [TexcExpo Corp.]</li> <li><a href="https://www.esrf.eu/Instrumentation/software/data-analysis/xop2.4">DABAX</a> A Dynamic Database for X-ray applications, now included as part of the XOP software package [ESRF]</li> <li><a href="http://physics.nist.gov/PhysRefData/XrayMassCoef/cover.html">Tables of X-ray mass attenuation coefficients and mass energy-absorption coefficients</a> [NIST]</li> <li><a href="http://harker.chem.buffalo.edu/group/ptable.html">RHF scattering factors for atoms, core and valence shells</a>, <a href="http://harker.chem.buffalo.edu/group/fit.html">excellent analytical approximations</a> to these scattering factors and <a href="http://harker.chem.buffalo.edu/group/wavtable.html">analytical wave functions</a> which represent the results on which the scattering factors are based [Chemistry Group, State University of New York at Buffalo]</li> <li><a href="http://henke.lbl.gov/optical_constants/">X-ray Interactions with Matter</a> [E. Gullikson: Center for X-ray Optics, Lawrence Berkeley National Laboratory]</li> <li><a href="http://www.bmsc.washington.edu/scatter">X-ray anomalous scattering</a> [Biomolecular Structure Center, U. Wisconsin]</li> <li><a href="ftp://wrzx02.rz.uni-wuerzburg.de/pub/local/Crystallography/">Analytical Scattering Factor Functions for Free Atoms and Ions</a> [<a href="https://www.iucr.org/paper?sh0059">Waasmaier, D. & Kirfel, A. (1995). <em>Acta Cryst.</em>, A<strong>51</strong>, 416-431</a>]</li> <li><a href="http://www.dl.ac.uk/CCP/CCP14/ccp/web-mirrors/neutrons/n-scatter/n-lengths/">Neutron Scattering lengths</a> [CCP14 mirror of site originally at U. Illinois]</li> <li><a href="http://atom.kaeri.re.kr/nuchart/">Table of Nuclides</a> [Korean Atomic Energy Research Institute]</li> <li><a href="http://nucleardata.nuclear.lu.se/toi">Table of Isotopes</a> References and nuclear structure and decay data on radioactive isotopes [U. Lund/Lawrence Berkeley National Laboratory]</li> </ul> <h4>Samples</h4> <ul> <li><a href="http://www.mdpi.org/">MDPI</a> Crystal samples registration, collection and exchange [Molecular Diversity Preservation International, Basel]</li> </ul> <hr />  <h2>Database services</h2> <ul> <li><a href="https://www.psds.ac.uk" target="_blank">Physical Sciences Data-science Service</a> crystallographic databases for use (free of charge) by all UK academics [<span style="font-size:11.0pt">University of Southampton / STFC</span>]</li> <li><a href="http://www.embl-heidelberg.de/srs5/">SRS</a> Sequence Retrieval System: network browser for databanks in molecular biology [European Molecular Biology Laboratory]</li> </ul> <hr />  <h2>Coordination of data activities</h2> <ul> <li><a href="http://www.codata.org">CODATA</a> International Science Council Committee on Data for Science and Technology</li> <li><a href="https://datascience.codata.org/">Data Science Journal</a> An interdisciplinary journal of CODATA</li> <li><a href="https://www.iucr.org/resources/data/commdat">IUCr Committee on Data</a></li> </ul> <hr />  <h2>Data formats</h2> <ul> <li><a href="%20http:=" www.iucr.org="" iucr-top="" cif="">CIF</a> Crystallographic Information File [IUCr]</li> <li><a href="http://mmcif.pdb.org">mmCIF</a> Macromolecular Crystallographic Information File [IUCr]</li> <li><a href="https://www.wwpdb.org/documentation/file-format-content/format33/v3.3.html">PDB</a> Original Protein Data Bank format for macromolecular structures [PDB]</li> <li><a href="https://doi.org/10.1107/97809553602060000729">CBF</a> Crystallographic Binary File [IUCr]</li> <li><a href="https://www.nexusformat.org/">NeXus</a> A Common Data Format for Neutrons and X-rays</li> <li><a href="https://support.hdfgroup.org/HDF5/">HDF</a> Hierarchical Data Format [National Center for Supercomputing Applications, Illinois]</li> </ul> <hr />  <h2>Long-term preservation and access</h2> <ul> <li><a href="http://www.oais.info/">OAIS</a> The Open Archival Information System Reference Model ISO 14721) [NOST/NASA]</li> <li><a href="http://journals.iucr.org/services/archivingpolicy.html">IUCr policy</a> for archiving of electronic journals</li> <li><a href="http://www.dpconline.org">Digital Preservation Coalition</a></li> </ul> <hr /> <h2>Historical resources</h2> <p>A number of resources previously listed here have moved or no longer exist. Information on any continuing implementations of these should be sent to <a href="mailto:webmaster@iucr.org">webmaster@iucr.org</a></p> <ul>  <li>CRYSTMET: Metal and intermetallic structures [Formerly at http://www.tothcanada.com/databases.htm]</li> <li>Crystal Lattice Structures - a concise index by <em>Strukturbericht</em> 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 <a href="https://homepage.univie.ac.at/michael.leitner/lattice/index.html">https://homepage.univie.ac.at/michael.leitner/lattice/index.html</a>. Now superseded by the AFLOW library (see section <a href="#inorganic">Inorganics</a> above)]</li> <li>X-ray scattering database [Originally hosted at U. Uppsala http://xray.uu.se. A mirror entry page is still visible at <a href="http://www.science.unitn.it/~fisica1/raggi_x/siti/xraywwwserver/xray%20wwwserver.htm">http://www.science.unitn.it/~fisica1/raggi_x/siti/xraywwwserver/xray%20wwwserver.htm</a>. Some content is recoverable from the Internet Archive (most recent capture 30 June 2007) at <a href="https://web.archive.org/web/20070630142215/http://xray.uu.se">https://web.archive.org/web/20070630142215/http://xray.uu.se</a>]</li> <li><a href="http://www.cmbi.ru.nl/">Centre for Molecular and Biomolecular Informatics</a> [Radboud U. Medical Centre Nijmegen, currently (23 July 2018) undergoing restructuring]</li> <li>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 <a href="https://web.archive.org/web/20100219081939/http://lipro.msl.titech.ac.jp:80/eindex.html">https://web.archive.org/web/20100219081939/http://lipro.msl.titech.ac.jp:80/eindex.html</a>]</li> <li>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 <a href="https://web.archive.org/web/20070807193939/http://www-phys.llnl.gov:80/Research/scattering/index.html">https://web.archive.org/web/20070807193939/http://www-phys.llnl.gov:80/Research/scattering/index.html</a>]</li> </ul> </div> </div>   <div class="sidebar one_quarter" style="float:right;"></div> <div class="sidebar one_quarter" style="float:right;"></div> </div> </main> </div>                     <div class="wrapper row1"> <div id="quicklinks" class="hoc clear">  <div class="accordion">  <a href="javascript:void(0);" class="accordiontoggle heading">Quick links</a>  <div class="linkblock group"> <div class="one_quarter first">  <ul> <li><a href="https://www.iucr.org/news/notices/announcements">Announcements</a></li> <li><a href="https://www.iucr.org/people/associates">Associates Programme</a></li> <li><a href="https://www.iucr.org/resources/blogs">Blogs</a></li> <li><a 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