Carbide Nanotube Structure Set

This is a set of carbide nanotube INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. A range of chiral structures are provided, centered around x,y = 0, and periodic in the z-direction (beginning at z=0 up to the largest value). All files are in XYZ format, and the naming convention is C[ratio of C, to "X"]X.[chirality].xyz. To create any carbide required, simply replace the "X" in each file with the element your desire, using: perl -p -I -e 's/X/[your element]/g' *

本数据集为碳化物纳米管初始构型集合，适用于计算模拟研究。该系列结构尚未经过优化或结构弛豫处理。本数据集包含一系列手性结构，以x、y坐标均为0的位置为中心，并沿z方向呈周期性边界条件，取值范围为z=0至最大z值。所有文件均采用XYZ格式，命名规则为“C[碳与“X”的元素占比]X.[手性参数].xyz”。若需制备任意所需碳化物，仅需使用如下Perl命令将各文件中的“X”替换为目标元素：perl -p -I -e 's/X/[您所需的元素]/g' *