PAULING FILE - towards a holistic view

Abstract

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". Databases / Inorganic materials / Phase diagrams / Crystal structures / Physical properties / Holistic view