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Properties for Pseudopotentials: Using the Inorganic Crystal Structure Database

This guide teaches researchers how to locate some basic physical properties of elements and oxides, specifically required for generating and testing pseudopotentials.

Using the Inorganic Crystal Structure Database (ICSD)


The Inorganic Crystal Structure Database (ICSD) is a database of the crystal structures of inorganic substances, including pure elements, metals, minerals, and other purely inorganic substances.  No organic or organometallic substances appear; data for these types of molecules can be found in the Cambridge Structural Database.  There are currently over 156,000 entries in ICSD (


How Do I Search?

  1. Enter ICSD by visiting  You will need to log in with your PennKey and password for this resource even if you are on campus.
  2. In the Navigation menu on the left side of the screen, click on the Chemistry option under Advanced Search and Retrieve.
  3. Under Composition, enter the formula of the inorganic oxide or other substance that you wish to retrieve.  Be sure to put a space between the elements in your formula.  Under Number of Elements, indicate the number of elements that you will permit in your substance.
  4. Click on the Run Query button to the right to run your search.

ICSD Query Screen


How Do I Interpret My Results

The results will be presented as a list of substances that have published crystal structures.  The default presentation for this list is the Brief View, which includes the substance's ICSD accession number, the HMS, the structural formula and type of crystal, and information about the document in which the structure was published.  You will see a blue star beside every entry that is deemed to be high-quality data, and each entry ends in a little computer disk icon that you can click to download the .cif file.

List of results to query

Check the boxes beside any of the results that particularly interest you.  In the left-most column, an option will open in the Navigation section to allow you to get a Detailed View of all the substances that you've checked.  This gives you much more detailed information, including the ability to examine the individual bond lengths and angles in the unit cell.

Summary with information on the structure

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