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Crystal Data: Version 1.0 Database Specifications

机译：Crystal Data：版本1.0数据库规范

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摘要

The NBS Crystal Data database is a file of crystallographic and chemical data covering a broad spectrum of solid-state materials: inorganics, minerals, metals, intermetallics, organics, and organometallics. To be included in the database the unit-cell parameters of a material must be known. With the aid of computer programs, the data were evaluated by the Editors for reasonableness and self-consistency, and errors or possible errors are noted. The data items have been formatted in a standard way to permit searches. Each entry in the database contains unit-cell data (initial cell, convential Crystal Data cell, and reduced cell), space group or diffraction aspect, formula units per cell, observed and calculated densities, literature reference, chemical or mineral name, chemical formula, empirical formula, and an indication of the extent to which the atomic positional parameters have been determined. In addition to identification of unknowns by lattice-matching techniques, the large size of the database along with the combination of crystallographic, chemical and physical information make this file a valuable resource for all of solid-state science. Detailed format and content specifications are given.

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