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The InfoMaticA module is an integral part of the MedeA environment. It
provides sophisticated search and query capabilities to a suite of experimental
data files including the World’s major crystallographic structural materials
datafiles ICSD (non-metallic
inorganic compounds such as oxides) and NIST Crystal Data (NCD).
Features
- Access and search of materials data files by chemical composition,
crystal structure, authors, year of publication etc. The search uses
an intuitive, menu-driven natural language syntax. For example “Formula
contains any number of atoms of O” and “Number
of Elements is equal to 3”
generates 12417 from ICSD.
- Display of full bibliographic reference
- Display and analysis of atomic coordinates, local geometry, local
coordination of each atom in the unit cell
- Interactive calculation of X-ray diffraction powder pattern for common
X-ray sources
Description
of Data Files
Inorganic Crystal Structure Data (ICSD)
Most comprehensive structural information for inorganic (non-metallic)
compounds
- Years covered: 1912 to present
- Currently 82,676 records (MedeA Release
2.1)
- Owned and Maintained by FIZ Karlsruhe, Germany, and NIST
NIST Crystal Data (NCD)
- Materials data across the entire range of solid state materials: inorganics,
organics, minerals, intermetallics, metals, alloys…
- Chemical, physical, and crystallographic information on 237,671 inorganic
and organic crystalline materials
- Cell parameters, space group and symbol, calculated density, chemical
formula, chemical name, and classification by chemical type
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