ITR/IM:The crystal structure database and analysis tools project

0112782 DownsThis赠款，通过资金支持的NSF/信息技术研究-小额赠款计划和地球科学仪器和设施计划，将促进一个全面的数据库和用户友好的分析工具套件的发展，将允许各种各样的科学和教育调查使用晶体结构和它们的属性在互联网上。该数据库将包含自1915年以来科学文献中发表的每种矿物或其他地球相关材料的已知晶体结构参数。将开发一套交互式软件，以便对数据进行可视化、操作和分析，并沿着一套指导用户和帮助课堂教育的指南。数据库信息、分析工具和教育指南的传播将通过美国矿物学学会和加拿大矿物学协会网站的链接进行，并将通过传统出版物加快。此外，这些资源将被纳入NSF地球科学教育数字图书馆（DLESE）。所有学科的学生和科学家都将能够使用最先进的软件探索和分析晶体结构数据。该软件的基本功能将通过默认设置建立，允许从化学专业的高中生到专业矿物学家的一系列用户研究矿物的基本性质，包括：晶体化学参数，如键长和角度，多面体体积和扭曲，热振动幅度和刚体运动参数;晶体形式;固定波长或能量色散X射线和中子衍射图案;以及电子密度和键合分析。此外，将提供显示晶体结构随温度、压力和组成变化或经历相变的电影库，作为解释在这些条件下收集的晶体结构数据的手段。该软件将包含允许用户制作自己的电影的功能，这些电影也可以贡献给图书馆。***

0112782DownsThis grant, supported through funds from both the NSF/Information Technology Research - Small Grants Program and the Earth Science Instrumentation and Facilities Program, will facilitate the development of a comprehensive database and suite of user-friendly analysis tools that will permit a wide variety of scientific and educational investigations using crystal structures and their properties over the Internet. The database will contain the known crystal structure parameters of every mineral or other earth related material published in the scientific literature since 1915. A suite of interactive software will be developed for visualization, manipulation and analysis of the data, along with a set of guides to instruct the user and provide help for classroom education. Dissemination of the database information, the analysis tools, and the educational guides will occur via links from the websites of the Mineralogical Society of America and the Mineralogical Association of Canada, and will be expedited through traditional publications. In addition, these resources will be incorporated in the NSF Digital Library for Earth Science Education (DLESE). Students and scientists of all disciplines will be able to explore and analyze crystal structure data with state-of-the-art software. The basic features of the software will be established with default settings that allow a range of users, from the high school student in chemistry to the professional mineralogist, to investigate fundamental properties of minerals including: crystal chemical parameters such as bond lengths and angles, polyhedral volumes and distortions, thermal vibration amplitudes, and rigid body motion parameters; crystal forms; fixed wavelength or energy dispersive X-ray and neutron diffraction patterns; and electron densities and bonding analyses. Furthermore, a library of movies showing crystal structures evolving with temperature, pressure, and composition, or undergoing phase transitions, will be provided as a means to interpret the crystal structure data collected at these conditions. The software will incorporate features that allow the user to produce their own movies that can also be contributed to the library. ***