Comparing the performance of LDA and GGA in AlAs

Data for reproducing the results of the study "Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of semiconductor materials: the case of AlAs". They are divided in PBE and LDA, according to the exchange-correlation functional that was used to obtain them.本数据集用于复现研究论文《比较局域密度近似（LDA）与广义梯度近似（GGA）泛函在半导体材料晶格热导率预测中的表现——以AlAs为例》的相关结果。根据获取该数据集时所采用的交换关联泛函类型，其被划分为PBE与LDA两类。