在采用密度泛函理论（Density Functional Theory, DFT）对O固体中γ相和γ′相的形成能进行计算的过程中，本数据集选用了基于Perdew-Burke-Ernzerhof（PBE）参数的广义梯度近似（Generalized Gradient Approximation, GGA）作为交换相关泛函。在几何优化阶段，本数据集设定了以下收敛标准：原子上的最大作用力小于3×10^-2 eV/Å，循环间最大位移小于1×10^-3 Å，最大应力小于5×10^-2 GPa，以及能量变化小于1×10^-5 eV/atom。为确保计算的精度，本数据集将平面波截止能量设定为571.4 eV。

In the process of calculating the formation energy of γ phase and γ 'phase in O solid using Density Functional Theory (DFT), Generalized Gradient Approximation (GGA) based on Perdew-Burke-Ernzerhof (PBE) parameters was selected as the exchange correlation functional in this dataset. In the geometric optimization phase, this dataset sets the following convergence criteria: the maximum force on the atom is less than 3×10^-2 eV/ A, the maximum displacement between cycles is less than 1×10^-3 A, the maximum stress is less than 5×10^-2 GPa, and the energy change is less than 1×10^-5 eV/atom. To ensure the accuracy of the calculation, the plane wave cutoff energy is set to 571.4eV in this dataset.