CRYSTAL IMPACT Homepage DIAMOND - Visual Crystal Structure Information System ENDEAVOUR - Structure Solution from Powder Diffraction PAULING FILE - Inorganic Materials Database



The PAULING FILE project represents one of the ongoing efforts to create comprehensive materials databases. The aim is to build up a new platform for data mining and develop software tools for inorganic materials design. The project started in 1995; the first product currently available is dedicated to binary compounds only (Binaries Edition). A multinary edition is planned for the year 2005.


The data of PAULING FILE Binaries Edition have been extracted from around 21,000 original publications taken from more than 550 journals, covering the world literature from 1900 to 2000. All PAULING FILE data are processed by an international group of highly experienced editors, assisted by an evaluation, standardization and derived-data creation software package containing more than 100 different modules. The as-published data are accompanied by value-added information, such as assigned atomic coordinates, calculated powder diffraction patterns and fully standardized crystal structure data.


The PAULING FILE covers all non-organic (i.e. compounds without C-H bonds) ordered solid state materials and consists of structure, diffraction, constitution (phase diagram) and physical property data. To have these four groups of materials data as numerical, factual, and image data under the same computer environment is world unique.
The Binaries Edition database contains about 28,300 structural data sets describing more than 10,000 different phases, about 3,000 published and 27,000 computed powder patterns, about 8,000 binary phase diagrams and 17,300 physical property data sets with approximately 43,100 data items. The data contained in this database already equal over 30,000 printed pages, i.e. a 20 volume Handbook.

Team and Copyright

The PAULING FILE Binaries Edition results from a cooperation between JST (Japan Science and Technology Corporation, Tokyo, Japan) and MPDS (Material Phases Data System, Vitznau, Switzerland). The data of the PAULING FILE Binaries Edition have been cooperatively produced by JST and MPDS. The CD-ROM software is developed by CRYSTAL IMPACT in collaboration with MPDS.

Screenshot of Pauling File Browser