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(a) Sb2S3 unit cell with inserted Be metal atoms along the z-axis; (b) Sb2S3 supercell with Be atoms; (c) Sb2S3 supercell with Be atoms after structural relaxation; (d) Relaxed Sb2S3 unit cell with all interatomic interactions. Small red balls are BCPs of Sb–S interactions and blue balls are BCPs of S–S secondary neighbors interactions.
