DFT-based Monte Carlo Trajectories for Surface Segregation of Disordered FCC AuCuPd Alloys

A zip file containing 600 subfolders named as "mc_run_$idx"". Each subfolder contains an "analysis.json" and "run_state.json" containing an analysis of the surface segregation output and describing the simulation (the composition of the bulk slab, whether the simulation encountered any errors, etc). Optionally also includes a "job.out" with job logs.本数据集为一个压缩包，内含600个命名为"mc_run_$idx"的子文件夹。每个子文件夹均包含analysis.json与run_state.json两个文件：其中analysis.json用于存储表面偏析（surface segregation）输出结果的分析内容，run_state.json用于描述模拟相关信息，包括块体薄板（bulk slab）的组分、模拟是否遭遇错误等。部分子文件夹还可选择性包含存储作业日志的job.out文件。