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Code and processed data to reproduce the paper of “Analysis of Magnetocrystalline Anisotropy from Atom Pair Statistics in Tetragonally Strained Fe-Based Alloys: A First-Principles and Machine Learning Study”. Note: 1, The manuscript has been submitted to Computational Materials Science. 2, The vasp calculations were partly carried out by using supercomputers at ISSP, the University of Tokyo.