PAULING FILE - towards a holistic
view
Chem.
Met. Alloys 11 (2018)
43-76
https://doi.org/10.30970/cma11.0382
Pierre VILLARS, Karin CENZUAL, Roman GLADYSHEVSKII,
Shuichi IWATA
The PAULING FILE is a
relational database for materials scientists, grouping crystallographic data,
phase diagrams, and physical properties of inorganic crystalline substances
under the same frame. Focus is on experimental observations and the data are
processed from the original publications, covering world literature from 1900
to present date. Each individual crystal structure, phase diagram, or physical
properties database entry contains data from a particular publication, but the
linkage of the different data sets is achieved via the Distinct Phases
concept, considering the chemical system and the crystal structure, or domain
of existence, of different phases. At
the present stage of development (2016), the PAULING
FILE contains over 310’000 crystal structure entries (including atom
coordinates and displacement parameters, when relevant) for some 140’000
different phases, more than 44’000
phase diagrams (with updated phase
assignment) for near 9’800 chemical systems, and 120’000 physical properties
entries (420’000 numerical values and 130’000 figure descriptions) for some
50’000 phases. To reach this result,
more than 160’000 scientific publications have been processed. The aim of the PAULING file is to give easy access to large amounts of
different kinds of critically analyzed experimental data, and by this propose a
general overview on crystalline inorganic substances, offering possibilities to
reveal yet undiscovered patterns among data and facilitate a sensible and
efficient search for new materials with tailored properties. In combination
with different data mining and knowledge discovery techniques, the PAULING FILE provides examples of holistic views on
inorganic crystalline substances, confirming that “the whole is greater than the sum of its parts”.
Number of representatives (phases) of the 100 most
common prototypes in PCD-2016/17.
Keywords
Databases / Inorganic materials / Phase diagrams / Crystal structures /
Physical properties / Holistic view