pymatgen.analysis.chemenv.connectivity.environment_nodes module¶

class AbstractEnvironmentNode(central_site, i_central_site)[source]¶

Bases: monty.json.MSONable

Abstract class used to define an environment as a node in a graph.

Constructor for the AbstractEnvironmentNode object.

Parameters

central_site (Site or subclass of Site) – central site as a pymatgen Site or subclass of Site (e.g. PeriodicSite, …).
i_central_site (int) – Index of the central site in the structure.

ATOM = 6¶

CE_NNBCES_NBCES_LIGANDS = -1¶

COORDINATION_ENVIRONMENT = 0¶

DEFAULT_EXTENSIONS = (6, 0)¶

LIGANDS_ARRANGEMENT = 4¶

NEIGHBORING_CES = 2¶

NEIGHBORING_COORDINATION_ENVIRONMENTS = 2¶

NEIGHBORS_LIGANDS_ARRANGEMENT = 5¶

NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE = 3¶

NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT = 3¶

NUMBER_OF_NEIGHBORING_CES = 1¶

NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS = 1¶

property atom_symbol¶: Symbol of the atom on the central site.

property ce¶

property ce_symbol¶

abstract property coordination_environment¶

everything_equal(other)[source]¶: Checks equality with respect to another AbstractEnvironmentNode using the index of the central site as well as the central site itself.

property isite¶: Index of the central site.

property mp_symbol¶

class EnvironmentNode(central_site, i_central_site, ce_symbol)[source]¶

Bases: pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode

Class used to define an environment as a node in a graph.

Constructor for the EnvironmentNode object.

Parameters

central_site (Site or subclass of Site) – central site as a pymatgen Site or subclass of Site (e.g. PeriodicSite, …).
i_central_site (int) – Index of the central site in the structure.
ce_symbol (str) – Symbol of the identified environment.

property coordination_environment¶

everything_equal(other)[source]¶: Checks equality with respect to another AbstractEnvironmentNode using the index of the central site as well as the central site itself.

get_environment_node(central_site, i_central_site, ce_symbol)[source]¶

Get the EnvironmentNode class or subclass for the given site and symbol.

Parameters

central_site (Site or subclass of Site) – Central site of the environment.
i_central_site (int) – Index of the central site in the structure.
ce_symbol – Symbol of the environment.

Returns

An EnvironmentNode object.