NIST Inorganic Crystal Structure Database with 210,000 Entries

Covering literature from 1913, the NIST Inorganic Crystal Structure Database contains over 210,000 entries of inorganic, ceramic, mineral, and metallic compounds. It is maintained by the National Institute of Standards and Technology and includes structures from experimental refinement, theoretical predictions, and partial characterizations.

Use Cases

• Predict material properties using crystal structure data for materials design and property prediction.
• Identify unknown compounds by matching experimental diffraction patterns against the database's calculated powder diffraction data.
• Analyze structural trends across mineral groups and space group classifications.
• Validate theoretically predicted structures from computer simulations against experimentally refined entries.

Strengths

• Contains over 210,000 entries, providing a large-scale resource for inorganic crystal structures.
• Covers over a century of literature, with data spanning from 1913 to the present.
• Includes data derived from expert evaluation, such as standardized structures and computed bond distances/angles.

Limitations

• Limited to nonorganic compounds, excluding organic and biological crystal structures.
• Some entries are partially characterized structures, which may have incomplete data.
• The dataset's update recency is unclear beyond the listed platform update in July 2022.

Provenance

Source

National Institute of Standards and Technology (NIST) Crystallographic Data Center

Collection Method

Evaluated and disseminated from published literature in collaboration with international partners.

Time Range

1913 to present

Freshness

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Geography

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