pymatgen.analysis.chemenv.connectivity.environment_nodes module¶
Environment nodes module.
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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.
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ATOM
= 6¶
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CE_NNBCES_NBCES_LIGANDS
= -1¶
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COORDINATION_ENVIRONMENT
= 0¶
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DEFAULT_EXTENSIONS
= (6, 0)¶
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LIGANDS_ARRANGEMENT
= 4¶
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NEIGHBORING_CES
= 2¶
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NEIGHBORING_COORDINATION_ENVIRONMENTS
= 2¶
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NEIGHBORS_LIGANDS_ARRANGEMENT
= 5¶
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NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE
= 3¶
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NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT
= 3¶
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NUMBER_OF_NEIGHBORING_CES
= 1¶
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NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS
= 1¶
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property
atom_symbol
¶ Symbol of the atom on the central site.
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property
ce
¶ Coordination environment of this node.
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property
ce_symbol
¶ Coordination environment of this node.
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abstract property
coordination_environment
¶ Coordination environment of this node.
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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.
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property
isite
¶ Index of the central site.
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property
mp_symbol
¶ Coordination environment of this node.
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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
¶ Coordination environment of this node.
-
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.