In Silico Study of α-γ Phase Transformation in RDX: Processed Data

Processed data used to analyze the MD study of α-γ Phase Transformation in RDX. This data is created from statistical averaging of the crystallographic parameters, energy terms of SB potential, and wag angles calculated from atomic positions of various RDX molecules. The raw data for the statistical averaging is obtained from LAMMPS during the MD simulations.

The "crysparams_energy.txt" contains the crystallographic parameters and energy terms of SB potential for the entire simulation box containing 144 molecules as a function of pressure and temperature.

The "wag_angle.txt" contains the three wag angles of 144 molecules at different temperatures as a function of pressure.

本数据集包含用于分析RDX中α-γ相变过程的研究数据。该数据通过统计平均法，对RDX分子晶格参数、SB势能的能量项以及从不同RDX分子的原子位置计算得到的wag角进行整合而得。统计平均所需原始数据来源于LAMMPS在分子动力学模拟过程中的输出。

文件"crysparams_energy.txt"中记录了包含144个分子的整个模拟盒子内，晶格参数与SB势能能量项随压力和温度变化的关系。

文件"wag_angle.txt"则包含了144个分子在不同温度下，wag角随压力变化的关系。