This award will support the ongoing American Mineralogist Crystal Structure Database, which is a collection of crystal structure data and software that can be used to search, systematize and investigate natural minerals. In principle, one can compute all physical properties of a mineral if the crystal structure is known. However, in practice, we do not know many of the algorithms and the determination of these computational methods is one of the major research directions for many disciplines of science. Gathering the data together in one location that is freely accessible on the Internet, with search software, makes it easy and convenient for everyone, from research scientist to public school students. Over the last 3 years there have been 28 million datasets downloaded from this database.
Half of the known minerals are currently represented in the database. Funding for the project will enable gathering, checking and posting the rest of the minerals. The project will also develop software to compute electron density distributions for all the minerals. These distributions will provide data that can be used to determine the bonding topology for each mineral, and a mathematical analysis of the complete collection of topologies will permit an automated way to discover the structural relationships between phases. An additional goal will be to integrate the crystal structure database with the RRUFF project. The RRUFF project is the brainchild of Mike Scott, founding president of Apple computers, to gather representative samples and physical properties of all the minerals into a single database, accessible by anyone over the web, and will include the required information to positively identify any mineral. The American Mineralogist Crystal Structure Database is located at http://rruff.geo.arizona.edu/AMS/amcsd.php
