get_vdw_heterostructure_information

emmet.core.featurization.robocrys.condense.component.get_vdw_heterostructure_information(components, use_iupac_formula=True, use_common_formulas=True, inc_ordered_components=False, inc_intercalants=False)

Gets information about ordering of components in a vdw heterostructure.

Return type:

dict[str, Any]

Parameters:

  • components (list[dict[str, Any]])

  • use_iupac_formula (bool)

  • use_common_formulas (bool)

  • inc_ordered_components (bool)

  • inc_intercalants (bool)

Args:
components: A list of structure components, generated using

pymatgen.analysis.dimensionality.get_structure_components with inc_orientation=True.

use_iupac_formula (bool, optional): Whether to order formulas by the

iupac “electronegativity” series, defined in Table VI of “Nomenclature of Inorganic Chemistry (IUPAC Recommendations 2005)”. This ordering effectively follows the groups and rows of the periodic table, except the Lanthanides, Actanides and hydrogen. If set to False, the elements will be ordered according to the electronegativity values.

use_common_formulas: Whether to use the database of common formulas.

The common formula will be used preferentially to the iupac or reduced formula.

inc_ordered_components: Whether to return a list of the ordered

components. If False, just the component formulas will be returned.

inc_intercalants: Whether to return a list of the intercalants. If

False, just the intercalant formulas will be returned.

Returns:

Information on the heterostructure, as an dict with they keys:

  • "repeating_unit" (list[str]): A List of formulas of the smallest repeating series of components. For example. if the structure consists of A and B components ordered as “A B A B A B”, the repeating unit is “A B”.

  • "num_repetitions" (int): The number of repetitions of the repeating unit that forms the overall structure. For example. if the structure consists of A and B components ordered as “A B A B A B”, the number of repetitions is 3.

  • "intercalant_formulas" (list[str]): The formulas of the intercalated compounds.

  • "ordered_components" (list[component]): If inc_ordered_components, a List of components, ordered as they appear in the heteostructure stacking direction.

  • "intercalants" (list[component]: If inc_intercalants, a List of intercalated components.