The American Mineralogist Crystal Structure Database

美国矿物学家晶体结构数据库

• 批准号: 0622371
• 负责人: Robert Downs
• 金额: $ 39.93万
• 依托单位: University of Arizona
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-10-01 至 2009-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0622371&HistoricalAwards=false
• 关键词: American; Mineralogist; Crystal; Structure; Database

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

该奖项将支持正在进行的美国矿物学家晶体结构数据库，这是一个晶体结构数据和软件的集合，可用于搜索，系统化和调查天然矿物。原则上，如果已知晶体结构，就可以计算矿物的所有物理性质。然而，在实践中，我们并不知道许多算法，这些计算方法的确定是许多科学学科的主要研究方向之一。通过搜索软件，将数据收集在一个可以在互联网上免费访问的位置，使每个人（从研究科学家到公立学校的学生）都可以轻松方便地使用。在过去的3年里，从该数据库下载了2800万个数据集。目前，该数据库中包含了一半的已知矿物。该项目的资金将使收集、检查和张贴其余矿物成为可能。该项目还将开发计算所有矿物电子密度分布的软件。这些分布将提供可用于确定每种矿物的键合拓扑结构的数据，并且对拓扑结构的完整集合进行数学分析将允许以自动化的方式发现相之间的结构关系。另一个目标是将晶体结构数据库与RRUFF项目相结合。RRUFF项目是苹果电脑公司创始总裁迈克·斯科特的创意，旨在将所有矿物的代表性样品和物理性质收集到一个单一的数据库中，任何人都可以通过网络访问，并将包括确定任何矿物所需的信息。美国矿物学家晶体结构数据库位于http://rruff.geo.arizona.edu/AMS/amcsd.php