The PAULING FILE is a relational database containing hundreds of database fields. Selected database fields are licensed to different publishing houses, that integrate them into printed products (handbooks), or databases (on-line or off-line), developping their own retrieval software. This page lists products based on PAULING FILE data, as well as larger products where PAULING FILE data have been incorporated.

●●● PAULING FILE products


Alloy Phase Diagram Database (on-line product)



ASM International, Materials Park, Ohio-USA
2006-... (yearly updates)
Editor-in-chief: P. Villars
Section editors: H. Okamoto (constitution), K. Cenzual (structures)

The Alloy Phase Diagram Database offers easy viewing of phase diagram details, crystallographic and reaction data in one screen shot. All the diagrams have been redrawn in a standardized user-friendly presentation. The content is updated on an annual basis. The 2016 update brought the Database to more than 40'300 online diagrams for binary and ternary systems.

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Various options for licence



AtomWork© Materials Database (on-line product)



NIMS, National Institute for Materials Science, Tsukuba, Japan
Editor-in-chief: P. Villars
Editors: K. Cenzual, J.L.C. Daams, F. Hulliger, H. Okamoto, K. Osaki, A. Prince

The data part of AtomWork is a collaboration between the National Institute for Materials Science (NIMS), Materials Phases Data System (MPDS) and the Japan Science and Technology Agency (JST). The Inorganic Material Database aims to cover all basic crystal structure, X-ray diffraction, property and phase diagram data of inorganic and metallic materials from main literature sources. The 2010/06 release (last update of the data part in 2000) contains 82'000 crystal structures, 55'000 material properties and 15'000 phase diagrams.

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Free of charge



Handbook of Inorganic Substances (handbook / e-book, approx. 1900 p.)



De Gruyter, Berlin, Germany
2012-... (yearly updates)
Editors: P. Villars, K. Cenzual, R. Gladyshevskii

The aim of the handbook is to provide researchers and students with a comprehensive compilation of crystallographically identified inorganic substances within one volume. The fourth release offers an overview of more than 100'000 different inorganic substances. Each substance is represented by a single row containing the chemical system in alphabetic order, chemical formula (and specification), structure prototype (Pearson symbol, space group number), Hermann-Mauguin symbol for the space group, standardized cell parameters, mineral name or structural family, color, density, a code indicating the level of structural studies, and the link to a data source listed in the Reference section.

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Indicative price: 299 EUR



Inorganic Substances Bibliography (e-book, approx. 6403 p.; also handbook up to 2014)



De Gruyter, Berlin, Germany
2012-... (yearly updates)
Editors: P. Villars, K. Cenzual, M. Penzo

By browsing 10'000'000 scientific publications (starting with literature year 1900) the editors of the PAULING FILE have selected some 200'000 publications containing data belonging to one of the following fundamental materials research fields: crystallographic structures (S), phase diagrams (C) and (to a less extent) the large field of intrinsic physical properties (P). The aim of the handbook is to provide researchers and students with a comprehensive compilation of scientific publications on inorganic substances. Each distinct combination chemical system - literature reference is represented by one row containing selected information: source, codes for reasearch fields, first author, title.

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Indicative price: 349 EUR



Landolt-Börnstein, III-43, Crystal Structures of Inorganic Compounds (handbook, 11 vols., approx. 5500 p.)



Springer, Heidelberg, Germany, 2004-2012
Editors: P. Villars, K. Cenzual
Contributors (Part 11): J. Daams, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, V. Kuprysyuk, I. Savysyuk, R. Zaremba

Each subvolume contains complete crystallographic data sets (including atom coordinates) representing about 7'000 distinct structure types. The crystallographic data are standardized and accompanied by different remarks, information about the atomic environments, and a brief description of the main structural features. 1'000 drawings of selected prototypes are included. The 11 volumes published up to 2012 contain data for space groups 230 to 123 and are also available in online version within SpringerMaterials.

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Materials Platform for Data Science (on-line product)



MPDS, where the acronym stands for Materials Platform for Data Science, is a web-platform, presenting on-line all the three parts of the PAULING FILE data. It contains data for nearly 70'000 phase diagrams, over 400'000 crystal structures, and nearly 700'000 physical property entries. About 300'000 scientific publications in materials science, chemistry, and physics serve as source for these data. Nearly 80% of the data can be requested remotely (via the so-called MPDS API) in a developer-friendly format, ready for any external modern data-intensive applications.

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Various options for license



PAULING FILE, Binaries Edition (off-line product)



ASM International, Materials Park, Ohio-USA, 2002
Editor-in-chief: P. Villars
Section editors: K. Cenzual, J.L.C. Daams, F. Hulliger, T.B. Massalski, H. Okamoto, K. Osaki, A. Prince
Project coordinator: S. Iwata
Software development: Crystal Impact

The first off-line version of the PAULING FILE is limited to binary compounds. It contains 8'000 phase diagrams covering 2'300 binary systems, 28'300 structural data sets for more than 10'000 different phases, 3'000 experimental and 27'000 calculated diffraction patterns, and around 17'300 physical property entries. Thanks to internal links Crystal Structure, Physical Properties and Phase Diagram entries referring to the same phase can be retrieved together. The test tool Discovery for searching for hidden correlations between compound properties and elemental properties is provided with the database.

Temporarily out of sales



Pearson's Crystal Data (off-line product; on-line version planned for release in 2017)



ASM International, Materials Park, Ohio-USA
2007-... (yearly release)
Editors: P. Villars, K. Cenzual
Software development: Crystal Impact

The tenth release of Pearson's Crystal Data (2016/17) contains 288'846 structural data sets for 130'000 different phases. Differently from the similarly named Pearson's Handbook, the electronic product contains data for all classes of inorganic substances (approx. 50% oxides). All data sets with published coordinates, and 80% of the data sets where only cell parameters were published, have been assigned a structure type: 185'000 data sets with published atom coordinates, 85'000 data sets with assigned atom coordinates, 19'000 data set with only cell parameters. Atomic environments have been defined for the first category. The crystallographic data are presented as published and standardized, and are accompanied by experimental details and remarks. In addition, the product contains: 18'300 experimental and 271'000 calculated diffraction patterns; 40'000 descriptions of cell parameters as a function of temperature, pressure, or composition, 13'000 plots; 100'000 unit cells extracted from plots vs. T or p; links to the publication, PDF4+, ASM Phase Diagram Database, SpringerMaterials. The software offers numerous possibilities to retrieve and process the data.

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One-year licences from 530 EUR, possibility to download demo version



●●● other products containing PAULING FILE data


MedeA, Materials Design (off-line product)



Materials Design Inc.
Dr. Erich Wimmer, Dr. Paul Saxe

MedeA predicts materials properties using simulations based on quantum mechanics, statistical thermodynamics, classical mechanics and electrodynamics, as well as correlation methods involving empirical data. In addition to software, the product contains several databases compiled from published work: Inorganic Crystal Structure Data (ICSD), Pearson's Crystal Data, Pauling File Binaries Edition, NIST Crystal Data (NCD). Together these databases represent over 500'000 entries for approximately 100'000 unique inorganic crystal structures.
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Powder Diffraction File PDF-4+ (off-line product)



International Centre for Diffraction Data, Pennsylvania-USA
2004-... (yearly updates)

Since 1940 ICDD provides tools in the form of experimental and calculated powder patterns for phase analysis based on diffraction methods. PDF-4+ (inorganic substances) and PDF-4/Minerals include also atom coordinates, which can be used to perform Rietveld refinements. Two thirds of the structures in the current edition of PDF-4+ come from the PAULING FILE. PAULING FILE entries, containing more data, replace duplicate reference patterns and citations from FIZ and NIST (ICSD, NCD).

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Various options for licence



SpringerMaterials The Landolt-Börnstein Database (on-line product)



Springer, Berlin, Germany, 2008-... (yearly updates)

Based on the well-known series of Landolt-Bцrnstein Handbooks, SpringerMaterials allows materials scientists to identify materials and their properties. The PAULING FILE provides crystal structure data, phase diagrams and physical property data to the section Inorganic Solid Phases on a yearly basis.

Distributor:  
Various options for licence