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comment on temperature
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pyiron_atomistics/atomistics/master/quasi.py

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@@ -139,6 +139,8 @@ def optimise_volume(self, bulk_eng):
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Returns:
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volume, free energy, entropy, heat capacity
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The corresponding temperature values can be obtained from `job['output/temperatures'][0]`
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"""
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v0_lst, free_eng_lst, entropy_lst, cv_lst = [], [], [], []
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for i, [t, free_energy, cv, entropy, v] in enumerate(

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