Specification of the Crystallographic Information File format, version 2.0

Bernstein, H. J.; Bollinger, John C.; Brown, I. D.; Gražulis, S.; Hester, James; McMahon, Brian; Spadaccini, Nick; Westbrook, John D.; Westrip, Simon P.

doi:10.1107/s1600576715021871

Cited by 45 publications

(37 citation statements)

References 6 publications

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“…In the 1990s, a file format called CIF (now the Crystallographic Information Framework) was proposed as a standard for the interchange of crystallographic data. CIF is now ubiquitously used to capture the results of a diffraction experiment and enables streamlined publication of results alongside journal articles and in data repositories (Hall et al, 1991;Brown & McMahon, 2002;Bernstein et al, 2016;Hall & McMahon, 2016).…”

Section: The Development Of the Csdmentioning

confidence: 99%

The Cambridge Structural Database

Groom

Bruno

Lightfoot

et al. 2016

Acta Crystallogr B Struct Sci Cryst Eng Mater

8,345

214

5,026

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The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal-organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.

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Section: The Development Of the Csdmentioning

confidence: 99%

The Cambridge Structural Database

Groom

Bruno

Lightfoot

et al. 2016

Acta Crystallogr B Struct Sci Cryst Eng Mater

8,345

214

5,026

View full text Add to dashboard Cite

show abstract

“…Once the data is extracted from the COD, it is possible to mine the database looking for compounds with a specific stoichiometry such as AB, AB 2 , A 2 B 3 and so forth. The XRD difractograms with the relative intensity I rel (I/I max ), the Bragg angle θ and the crystallographic planes information, are calculated from the .CIF files [23] by the Reflex software, part of the Materials Studio suite from Dassault Systèmes-BIOVIA. Block 2 is composed by the interface that takes the input from the user and feeds it into the core of the Data Mining system; this code measures the distance between peaks and organize the final list starting with the compounds with the shortest summation of Euclidean distances between peaks, and extends up for a given number of materials defined by the user.…”

Section: Methodsologymentioning

confidence: 99%

“…This block is composed by automatons that download the entire COD and process the .CIF files [23] with the Reflex module of Materials Studio. To calculate the crystalline planes of the mined compounds, the 2θ interval for the XRD calculations in Reflex was set from 10°to 90°.…”

Section: Blockmentioning

confidence: 99%

The mining of materials with similar electronic properties from the Crystallographic Open Database (COD)

Carbajal-Franco¹,

Rendón²,

Abundez-Barrera³

et al. 2020

Mater. Res. Express

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The finding of a material with the precise properties needed to solve a specific issue is the first topic that needs unraveling when an application is projected. One approach to find a material with a specific property value is to study a different but linked property. The aim of this research is to find materials with similar Electronic Band Structures (EBS); which in a simulation typically contain more than 1,000 ordered pairs of data. Our approach is, instead of calculating the similarities between the EBS of different materials, to calculate the similarity between their crystalline structures, and then the similarity between the EBS of the resulting similar compounds is tested. The software system developed in this research finds materials with similar crystallography, then the similarity of the compounds is tested by comparing the DFT modeled Electronic Band Diagrams (EBDs). The crystallographic data was mined from the Crystallography Open Database (COD) in the form of CIF files; that were used to calculate the x-ray diffraction (XRD) data using REFLEX, a component of Materials Studio. The plane presence, position and intensity of the peaks from the XRD data, were used to calculate the similarity between materials. With the list of similar materials from the previous process and the correspondent CIF files, the CASTEP code (from Materials Studio) was used to calculate the EBDs. In this work, three different materials were analyzed: CdTe, CdSe and GaAs. As results, 2D maps showing 50 compounds with the highest similarities are shown and for the EBD analysis, the 6+most similar compounds were computed and analyzed by means of the first derivative. It is shown that the EBDs of the similar materials share the same shape, but with different values, making the system a useful tool for Materials Integration.

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“…The COD ingests data in the standard CIF format maintained by the IUCr (Hall et al 1991, Bernstein et al 2016, validates it according to IUCr dictionaries and quality criteria, and offers consolidated data to COD users, again in the standard CIF format. Currently, the COD contains over 376,000 records, spanning the years 1915 to the present.…”

Section: Overviewmentioning

confidence: 99%

Crystallography and Databases

Bruno

Gražulis

Helliwell

et al. 2017

Data Science Journal

Self Cite

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Crystallographic databases have existed as electronic resources for over 50 years, and have provided comprehensive archives of crystal structures of inorganic, organic, metal-organic and biological macromolecular compounds of immense value to a wide range of structural sciences. They thus serve a variety of scientific disciplines, but are all driven by considerations of accuracy, precise characterization, and potential for search, analysis and reuse. They also serve a variety of end-users in academia and industry, and have evolved through different funding and licensing models. The diversity of their operational mechanisms combined with their undisputed value as scientific research tools gives rise to a rich ecosystem. A session at SciDataCon2016 gave an overview of the largest extant crystallographic databases and their current activities and plans for the future. This review summarizes these presentations and considers them alongside other players in the field, demonstrating their variety, versatility and focus on quality and usefulness.

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Specification of the Crystallographic Information File format, version 2.0

Cited by 45 publications

References 6 publications

The Cambridge Structural Database

The Cambridge Structural Database

The mining of materials with similar electronic properties from the Crystallographic Open Database (COD)

Crystallography and Databases

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