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Update phonon.py
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The unit is incorrect.

Signed-off-by: Runze Liu <[email protected]>
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rul048 authored Jan 25, 2024
1 parent 0384169 commit e9993fd
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions matcalc/phonon.py
Original file line number Diff line number Diff line change
Expand Up @@ -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,
}
}
"""
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