diff --git a/matcalc/phonon.py b/matcalc/phonon.py index 2fcbd07..87d0072 100644 --- a/matcalc/phonon.py +++ b/matcalc/phonon.py @@ -67,9 +67,9 @@ def calc(self, structure: Structure) -> dict: thermal_properties: { temperatures: list of temperatures in Kelvin, - free_energy: list of Helmholtz free energies at corresponding temperatures in eV, - entropy: list of entropies at corresponding temperatures in eV/K, - heat_capacity: list of heat capacities at constant volume at corresponding temperatures in eV/K^2, + free_energy: list of Helmholtz free energies at corresponding temperatures in KJ/mol, + entropy: list of entropies at corresponding temperatures in J/K/mol, + heat_capacity: list of heat capacities at constant volume at corresponding temperatures in J/K/mol, } } """