pymatgen.analysis.chemenv.connectivity.environment_nodes module

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[source]
CE_NNBCES_NBCES_LIGANDS = -1[source]
COORDINATION_ENVIRONMENT = 0[source]
DEFAULT_EXTENSIONS = (6, 0)[source]
LIGANDS_ARRANGEMENT = 4[source]
NEIGHBORING_CES = 2[source]
NEIGHBORING_COORDINATION_ENVIRONMENTS = 2[source]
NEIGHBORS_LIGANDS_ARRANGEMENT = 5[source]
NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE = 3[source]
NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT = 3[source]
NUMBER_OF_NEIGHBORING_CES = 1[source]
NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS = 1[source]
property atom_symbol[source]

Symbol of the atom on the central site.

property ce[source]

Coordination environment of this node.

property ce_symbol[source]

Coordination environment of this node.

abstract property coordination_environment[source]

Coordination environment of this node.

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[source]

Index of the central site.

property mp_symbol[source]

Coordination environment of this node.

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[source]

Coordination environment of this node.

everything_equal(other)[source]

Compare with another environment node.

Returns

True if it is equal to the other node, False otherwise.

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.