=============================================================================

		Input file for Marici 2026.exe

=============================================================================


&CRYSTAL_EXTRACTION_COMPUTER_SETTINGS
	Maximum.Number.of.Total.Threading	6
	Cif.Database.Folder.Path		"C:\Data\ICSD"
	Work.Folder.Path			"C:\Work\2026\MARICI\Extraction"
	Output.Infeasible.Crystal.Data		OFF
	Output.Criterion.for.Optimal.Crystals	Crystal-structure-type
	Chemical.Bonding.Criterion		Voronoi-polyhedra



&CRYSTAL_SCRUTINY_PARAMETERS
	Form.Covalent.Bonds			OFF
	Enable.Symmetrization.of.Cif.Files	OFF
	Atom.Overlap.Threshold.Distance		0.5
	Minimum.Feasible.Interatomic.Distance	0.5
	Chemical.Bond.Distance.Threshold.Ratio	1.3



&CRYSTAL_EXTRACTION_SPACE_GROUP_OPTIONS
	Space.Group.Precision		0.7
	Feasible.Space.Group.Range	


&CRYSTAL_EXTRACTION_FEASIBLE_CHEMICAL_ELEMENTS
	A     O2-
	G     0+
	J     Transition_element
	K     Metal
	L     Metal



&CRYSTAL_EXTRACTION_INFEASIBLE_CHEMICAL_ELEMENTS
	K     Transition_element



&CRYSTAL_EXTRACTION_FEASIBLE_COORDINATION_COMPOSITIONS
	J     A6
	K     A6



&CRYSTAL_EXTRACTION_FEASIBLE_COVALENT_COORDINATION_COMPOSITIONS



&CRYSTAL_EXTRACTION_FEASIBLE_IONIC_COORDINATION_COMPOSITIONS



&CRYSTAL_EXTRACTION_FEASIBLE_COORDINATION_POLYHEDRON_SYMMETRY



&CRYSTAL_EXTRACTION_INFEASIBLE_COORDINATION_COMPOSITIONS



&CRYSTAL_EXTRACTION_INFEASIBLE_COVALENT_COORDINATION_COMPOSITIONS



&CRYSTAL_EXTRACTION_INFEASIBLE_IONIC_COORDINATION_COMPOSITIONS



&CRYSTAL_EXTRACTION_FEASIBLE_VERTEX_SHARINGS



&CRYSTAL_EXTRACTION_FEASIBLE_EDGE_SHARINGS



&CRYSTAL_EXTRACTION_FEASIBLE_FACE_SHARINGS



&CRYSTAL_EXTRACTION_INFEASIBLE_VERTEX_SHARED_CHEMICAL_ELEMENTS



&CRYSTAL_EXTRACTION_INFEASIBLE_EDGE_SHARED_CHEMICAL_ELEMENTS
	J     J



&CRYSTAL_EXTRACTION_INFEASIBLE_FACE_SHARED_CHEMICAL_ELEMENTS
	J     J



&CRYSTAL_EXTRACTION_VERTEX_SHARING_GEOMETRICAL_FRUSTRATION
	J   J



&CRYSTAL_EXTRACTION_EDGE_SHARING_GEOMETRICAL_FRUSTRATION



&CRYSTAL_EXTRACTION_FACE_SHARING_GEOMETRICAL_FRUSTRATION



&CRYSTAL_EXTRACTION_CHEMICAL_COMPOSITION_OPTIONS
	Partial.Occupation.Feasible			ON
	Maximum.Number.of.Atoms.Per.Unit.Cell		
	Maximum.Number.of.Chemical.Elements		
	Feasible.Number.of.Chemical.Elements		
	Feasible.Number.of.Anionic.Chemical.Elements	
	Feasible.Number.of.Cationic.Chemical.Elements	
	Feasible.Super.Chemical.System			
	Necessary.Super.Chemical.Element		A J
	Infeasible.Super.Chemical.Element		



&CRYSTAL_EXTRACTION_ATOMIC_ENVIRONMENT_OPTIONS
	Identify.Site.Label				OFF
	Identify.Site.Symmetry				ON
	Identify.Coordinations				ON
	Identify.Coordination.Polyhedra.Linkings	ON
	Maximum.Number.of.Atomic.Environments				
	Maximum.Number.of.Anionic.Environments				
	Maximum.Number.of.Cationic.Environments				
	Maximum.Number.of.Atomic.Environments.Per.Element		
	Maximum.Number.of.Atomic.Environments.Per.Anionic.Element	
	Maximum.Number.of.Atomic.Environments.Per.Cationic.Element	



&CRYSTAL_EXTRACTION_SUBSTRUCTURE_DEFINITION
	Maximum.Correlation.Radius			5
	Maximum.Correlation.Distance.Threshold.Ratio	1.3
	Feasible.Super.Chemical.System