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Properties for Pseudopotentials: Using SciFinder to Find Crystal Structures of Substances

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

Using SciFinder to Find Crystal Structures


SciFinder is not an optimal source to find crystal structure information for inorganic crystals; nevertheless, it can provide some good information, particularly if the substance for which you are searching does not appear in Reaxys or ICSD.


Using the Experimental Properties Information in the Substance Record

Search for the substance by name or formula in the Explore Substances context.  From the brief substance record, you can click a link to zoom you directly to experimental properties of that substance.  Some substances will have a section entitled Structure-related Properties, which may direct you to references that include the crystal's bond length and angle, crystal structure, or crystal lattice parameters.

List of structure-related properties


Getting References Related to the Crystal Structure of a Substance

Chemical Abstracts article records are indexed with the Registry Numbers of all important substances in the article, as well as the role that each substance plays.  If the substance you want does not have the correct experimental properties in its record, you can try to link from the substance record to articles that deal with the crystal structure. 

  1. Search for the substance by formula or name, following the instructions in the General Instructions.
  2. From the brief view of the substance, click the References icon, .
  3. In the resulting menu, select the Crystal Structure option, and Get references.

"Get references" pop-up with result limitations options

The resulting references will all at least mention the crystal structure of the substance you wanted.

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