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".

A review of the recent progress in battery informatics

“…Crystallography open database (COD) contains more than 150,000 structures and offers the searching and downloading possibilities 55 . As of January 2019, Pauling files stores 51,974 entries of experimental and computational temperature-composition phase diagrams, 357,612 entries of crystalline structure information and 156,274 records of a broad range of intrinsic physical properties of inorganic solids from the processing of 23,876, 113,556, and 56,219 publications, respectively 56 . The construction of such a large database requires inputs from the entire community and necessitates good quality control on the targeted information.…”

The Crystal Chemistry of Inorganic Hydroborates

“…The structural prototypes given in the tables can be found in different crystallographic databases of inorganic compounds such as the Inorganic Crystal Structure Database [49] or Pearson's Crystal Data [50], and in the following, we will not be providing the references for each structural prototype. The occurrence of structural prototypes among the hydroborates is shown in Figure 4, and it is compared with the occurrence among all inorganic compounds as extracted from the Linus Pauling File (LPF) [51].…”

“…The choice of the prototype is not always in the sense of an aristotype, i.e., the most symmetrical structure in the Bärnighausen tree of the given structure (see for example [59]), but rather as a closest structure from which the hydroborate may be derived by replacing anions (i.e., oxides, halides) with hydroborates. The naming of the structural prototypes is according to LPF, i.e., name, Pearson symbol, and space group number [51]. The space group of the prototype or its mineral name is given only if more than one polymorph of the prototype exists.…”

“…Occurrence of selected structural prototypes among binary inorganic compounds extracted from the Linus Pauling File[51], and among the hydroborates (excluding borohydrides with BH 4 − anion). Both graphs include ternary solid solutions.…”

The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator

“…The ever increasing availability of supercomputing resources opened up new possibilities towards data-driven condensed matter research. Apart from large collections of crystal structure information [1][2][3][4] , fully integrated frameworks of tools and databases have arisen that allow for high-throughput investigations using a huge amount of, mainly, density-functional-theory-based calculations [5][6][7][8] . Here, we present the AiiDA-KKR plugin 9 which connects our fullpotential relativistic Korringa-Kohn-Rostoker Green function (KKR) method 10 to the AiiDA (Automated Interactive Infrastructure and Database for Computational Science) framework 8,11 .…”