相关论文: Problematic zeolite records and bibliographic refe…
In this work the framework type was assigned to 1370 zeolite crystals included in the Inorganic Crystal Structure Database.
Zeolites are inorganic materials known for their diversity of applications, synthesis conditions, and resulting polymorphs. Although their synthesis is controlled both by inorganic and organic synthesis conditions, computational studies of…
We introduce a method that defines the species (representatives) of inorganic compounds, and studied the statistical distribution of the defined species among space groups (distribution of space groups), by using ICSD (Inorganic Crystal…
We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic…
Recognition of structure prototypes from tremendous known inorganic crystal structures has been an important subject beneficial for material science research and new materials design. The existing databases of inorganic crystal structure…
Hybrid or organic plastic crystals have the potential as lead-free alternatives to conventional inorganic ferroelectrics. These materials are gaining attention for their multiaxial ferroelectricity, above-room-temperature Curie…
A wide range of synthesized crystalline inorganic materials exhibit compositional disorder, where multiple atomic species partially occupy the same crystallographic site. As a result, the physical and chemical properties of such materials…
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure…
Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of…
Novelty in materials discovery requires candidates to be distinct, non-redundant, and thermodynamically plausible. While crystallographic databases continue to expand in both size and complexity, making efficient and reliable novelty…
An easily available resource of common crystal structures is essential for researchers, teachers, and students. For many years this was provided by the U.S. Naval Research Laboratory's $Crystal\ Lattice\ Structures$ web page, which…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
The crystalline silicates features are mainly reflected in infrared bands. The Spitzer Infrared Spectrograph (IRS) collected numerous spectra of various objects and provided a big database to investigate crystalline silicates in a wide…
We suggest that disordered framework aluminums and non-framework cations can create a disordered electrostatic potential in zeolites that can lead to a discrepancy between diffusivities measured by microscopic and macroscopic experimental…
We present here a new major part of the OGLE Collection of Variable Stars - OGLE Collection of Galactic Cepheids. The new dataset was extracted from the Galaxy Variability Survey images - a dedicated large-scale survey of the Galactic disk…
Periodic point sets model all solid crystalline materials (crystals) whose atoms can be considered zero-sized points with or without atomic types. This paper addresses the fundamental problem of checking whether claimed crystals are novel,…
Statistically sound crystallographic symmetry classifications are obtained with information theory based methods in the presence of approximately Gaussian distributed noise. A set of three synthetic patterns with strong Fedorov type…
By treating idealized zeolite frameworks as periodic mechanical trusses, we show that the number of flexible folding mechanisms in zeolite frameworks is strongly peaked at the minimum density end of their flexibility window. 25 of the 197…
Digital reticular chemistry relies on accurate crystal structures to power computational screening, data-driven discovery, and structure-property analysis, yet recent studies reveal that more than half of the top-performing candidates in…
The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of the inorganic crystal structures defined in the seven-volume…