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

这项资助由美国国家科学基金会/信息技术研究小额资助计划和地球科学仪器和设施计划资助，将促进一个综合数据库和一套用户友好的分析工具的发展，这将允许在互联网上使用晶体结构及其特性进行各种科学和教育调查。该数据库将包含自1915年以来在科学文献中发表的所有矿物或其他与地球有关的材料的已知晶体结构参数。将开发一套交互式软件，用于数据的可视化、操作和分析，以及一套指导用户和为课堂教育提供帮助的指南。数据库资料、分析工具和教育指南将通过美国矿物学学会和加拿大矿物学协会网站的链接传播，并将通过传统出版物加速传播。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将能够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，允许一系列用户，从化学高中学生到专业矿物学家，调查矿物的基本属性，包括：晶体化学参数，如键长和角度，多面体体积和变形，热振动振幅和刚体运动参数；水晶形式;固定波长或能量色散x射线和中子衍射图样；电子密度和成键分析。此外，还将提供显示晶体结构随温度、压力和成分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. ***