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Interpolate the rotation of organic molecules in the hybrid perovskites

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Nudged Elastic Band structures generation

Usage

python interp_main.py initial.vasp final.vasp 6 2.5

You can set interpolating how many strcutres behind final.vasp and the distance between two atoms of organic molecules in the end.

Environment

pymatgen 2023.8.10

pip install -r requirements-pip.txt

conda install --yes --file requirements-conda.txt

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Interpolate the rotation of organic molecules in the hybrid perovskites

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