Input and output files of DFT computations for publication "Coupled Dynamics Between a Molecular Rotor and Pho-toswitch in a Metal-Organic Framework Through Guest Insertion"
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资源简介：
Input files (.cell and .param) and output files (.castep and .cif) for geometry optimizations and energy calculations in CASTEP program.
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Zenodo创建时间：
2026-04-23
