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  • #439

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Created Oct 29, 2020 by Lauri Himanen@himanel1Maintainer

Phonopy data possibly clipped?

The thermal properties produced by the Phonopy parser seem to have changed. Whereas the old parser used to output thermodynamical_property_temperature, thermodynamical_property_heat_capacity_C_v and vibrational_free_energy_at_constant_volume for at least the range 0-600K, the new parser outputs only results between 0-100K.

This can be seen when comparing the results from the old Encyclopedia (https://encyclopedia.nomad-coe.eu/gui/#/material/10219) to the same result in the new version: https://nomad-lab.eu/prod/rae/beta/encyclopedia/#/material/LlpxKmmdzfAuwBKKfI9FPHsfvIQd One example of the new results can be found here: (https://nomad-lab.eu/prod/rae/gui/entry/id/6ueYcyNNTTmAzMbG82PtnQ/tFxA-towK4VAnpoqPN-G7xREU0CI/archive/section_run/section_frame_sequence/section_thermodynamical_properties)

Do you @ladinesa or @temokmx know what could be causing this?

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