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The Materials Project produces one of the world's foremost databases of computed information about inorganic, crystalline materials, along with providing powerful web-based apps to help analyze this information to help the design of novel materials. Access is provided free-of-charge with an API available and under a permissive license.
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The most comprehensive database on fully determined inorganic crystal structures • Full structural data: cell parameters, atom positions for all entries, displacement parameters • Full bibliographic data: publication title, journal reference(s), author names • Full structure description: Structural formula, compositions, ANX formulae, structure types • High-quality data: extensive data evaluation and correction by senior experts • Web and PC based software solutions, data updated twice a year • 25+ years of serving the scientific community