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STEM - General Research Guide: Crystallography (CSD, ICSD, PDF)

Cambridge Structural Database (CSD)

The Cambridge Structural Database includes 1.3 million unique, curated 3D structures of small organic and metal-organic molecules. 

Only want to search structures ?
Access Structures & WebCSD		 Want to do more than search structures?
Cambridge Structural Database System 

Access Structures provides free access to search the Cambridge Structural Database and the Inorganic Crystal Structure Database. The Simple Search (identifier, compound name, bibliographic information) is free. You can download CIFs and get space group and cell data, and the article reference if applicable.

For the Advanced Search options (structure, unit cell, formula), or to access additional curated data, you'll need to access our license for WebCSD. 

  • Create a CCDC account (or login if you already have one)
  • Connect your account to our CSD-Enterprise license. You'll need our customer account number and activation key, which you can find on the UC CSDS site (select UCSD from the list). 

For the full ICSD search functionality and data access, search the Inorganic Crystal Structure Database directly.

The Cambridge Structural Database System (CSD-Enterprise) comprises the full suite of CSD programs for end-to-end molecular design.

  • Go to the CSDS Downloads page and enter your email address, our account number, and activation key. 
    • You can get these from the UC CSDS site (select UCSD from the list).
  • You'll shortly receive an email with the installer links for Windows, Mac, and Linux. Click the link to start the installation
    • Installation tutorial
    • At some point, you'll be prompted to enter the account number and license key.
    • The installation may take a few hours (or longer). If there are any programs you don't want to install, you can deselect them before the installation.

Inorganic Crystal Structure Database (ICSD)

CIF downloading has been disabled until January 2026.
Please contact tmvogel@ucsd.edu for assistance.

 

The Inorganic Crystal Structure Database is the largest collection of completely determined inorganic crystal structures, with 318,000+ experimental inorganic, experimental metal-organic, and theoretical inorganic structures. From Fiz-Karlsruhe: A typical entry includes the chemical name, formula, unit cell, space group, complete atomic parameters (including atomic displacement parameters if available), site occupation factors, title, authors, and literature citation. In addition to the published data, many items such as the Wyckoff sequence, molecular formula and weight, ANX formula, mineral group, etc. are added through expert evaluation or generated by computer programs.

ICSD is easily searchable and does not require additional software.

Powder Diffraction File (PDF-5+)

Database of inorganic diffraction data for 442,600+ inorganic and 623,000+ organic entries, with associated diffraction data and bibliographic references. Multiple ways to search the database, including elements and JCPDS card numbers.

  • Please contact tmvogel@ucsd.edu for information on accessing PDF-5+ (limited to UC San Diego faculty, students, and staff).