get_average_volume_from_database

atomate2.common.jobs.mpmorph.get_average_volume_from_database(composition, avg_vols, ignore_oxi_states=True)[source]

Get average volume for a chemical environment from ICSD data.

The ICSD data is for “reasonable”, ordered, experimental inorganic solids.

Parameters:

  • composition (.Composition) – Structure composition

  • avg_vols (pandas .DataFrame) –

    Chemical environment data for a given database. Should have the following columns:

    ”chem_env”, “avg_vol”, “count”, “with_oxi”

  • ignore_oxi_states (bool = True) –

    Whether to ignore oxidation states assigned to sites in the structure, both in the input composition and ICSD structures.

    Note that 0+ / 0- oxidation states are treated identically even when ignore_oxi_states = False.

Return type:

Average volume as a float