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atomate/vasp/workflows/base/electrode.py

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@@ -40,6 +40,11 @@ def get_ion_insertion_wf(
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(AnalyzeChgcar) <- Obtain the set of possible unique insertions using the stored charge density
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(GetInsertionCalcs) <- This task contains the dynamic workflow creation that will keep inserting working ions
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If you use this workflow please cite the following paper:
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Shen, J.-X., Horton, M., & Persson, K. A. (2020).
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A charge-density-based general cation insertion algorithm for generating new Li-ion cathode materials.
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npj Comput. Mater., 6(161), 1–7. doi: 10.1038/s41524-020-00422-3
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Args:
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structure: The host structure to begin inserting on
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working_ion: The working ion to be inserted at each step

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