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Q: How to rotate the coordinates aligning with bonds?(VASP)

MathJackyFor the structure, how can I align with my a axis with bond S8-Co2, b axis with bond S6-Co2 and c axis is perpedicular into xy plane. I have tried for a long time but can not work. It's frustrating for me... I searched for online information including using rotation matrix. Please someone with me...

density-functional-theory vasp software atomistic-simulation software-input-file-request

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