Diamond Nanoparticle Structure Set

This is a set of diamond nanoparticle INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 35 atoms to 6107 atoms. All files are in XYZ format, and the naming convention is C[number of carbon atoms].xyz . A spreadsheet is provided with descriptions of the geometric shape, average C-C coordination number, and spherically averaged hydrostatic diameter.

本数据集收录了一系列金刚石纳米粒子的初始构型（Initial Configurations），适用于计算模拟研究。此类结构尚未经过优化或弛豫处理。其原子数量范围为35至6107个。所有文件均采用XYZ格式（XYZ Format）存储，命名约定为"C[碳原子数].xyz"。配套提供的电子表格中包含各结构的几何形状、平均碳-碳配位数（C-C coordination number）以及球平均流体静力学直径的相关描述。