origin offset in crystalmaker hexagonal cell

This interface allows searching by compound name, internal database code (of somewhat dubious value) or publication. This is a free - but basic - interface to the quasi-commerical Cambridge Structures Database (CSD - organo-metallic structures) and the Inorganic Crystal Structures Database (ICSD). Note: you will need to specify the 'CIF' format, when downloading data. Instead, element symbols and (edited) site labels are mashed together, which can result in some uncertainty over exactly which element resides where (e.g., is a site labelled 'CA1' bearing a C atom or a Ca atom?!).ĬrystalMaker does its best to try to deal with this less-and-ideal situation - but we do recommend that you check the resulting structure.

Site occupancies are not correctly reported. Many site labels have been changed from their original, published values. Please be aware: Unfortunately, this library has some serious drawbacks:. It contains a wealth of mineral structures, including every structure published in American Mineralogist, Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, plus other sources. This database is the culmination of a major NSF funding project. Please be aware: The quality is somewhat variable, although the editors have been responsive to the (many) error reports we have submitted. Originally set up by Prof Armel Le Bail, and now with an international board of editors (and significant state subsidies from the government of Lithuania) this database contains many thousands of entries, which can be freely downloaded in the ubiquitous CIF format. If you have a recent version of CrystalMaker, you should then be able to drag-and-drop your file(s) into the program, for instant display.

If you still cannot find the structure you need, we are very pleased to recommend two open-access databases, which have search facilities and let you download data in (industry-standard) CIF format.

Origin offset in crystalmaker hexagonal cell