migrating_specie

This is the atomic species/element that will be moving in the analysis (typically NEB or MD diffusion calculations). Note, oxidation states (e.g. "Ca2+") can be used, but this requires your input structure to be oxidation-state decorated as well.

yamltomlpython

migrating_specie: Li

migrating_specie = "Li"

migrating_specie = "Li"