WURM Project

The WURM project is a database of computed Raman and infrared spectra and other physical properties for minerals. The calculations are performed within the framework of the density-functional theory and the density-functional perturbation theory. The database is freely available for teaching and research purposes and is presented in a web-based format, hosted on the https://www.wurm.info/ web site. It provides the crystal structure, the parameters of the calculations, the dielectric properties, the Raman spectra with both peak positions and intensities and the infrared spectra with peak positions for minerals. It shows the atomic displacement patterns for all the zone-center vibrational modes and the associated Raman tensors. The web presentation is user friendly and highly oriented toward the end user, with a strong educational component in mind. A set of visualization tools ensures the observation of the crystal structure, the vibrational pattern, and the different spectra. Further developments include elastic and optical properties of minerals.

WURM项目是一项关于矿物计算拉曼和红外光谱及其他物理性质的数据库。该计算在密度泛函理论及其扰动理论框架下进行。该数据库免费提供给教学与研究使用，并以基于网络的格式呈现，托管于https://www.wurm.info/网站。它提供了矿物的晶体结构、计算参数、介电性质、拉曼光谱的峰值位置和强度以及红外光谱的峰值位置。展示了所有晶格中心振动模式的原子位移模式及其相关的拉曼张量。网络展示界面友好，高度面向终端用户，并充分考虑了教育因素。一套可视化工具确保了对晶体结构、振动模式和不同光谱的观察。未来的发展包括矿物的弹性与光学性质。