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		Input file for Marici 2026.exe

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&CRYSTAL_PREDICTION_COMPUTER_SETTINGS
	Maximum.Number.of.Total.Threading		10
	Maximum.Number.of.Threading.per.Crystal.Design	1
	Work.Folder.Path				"C:\Work\2026\MARICI\Prediction"
	Infeasible.Crystal.Data.Outputs			
	Exceptional.Crystal.Data.Outputs		
	MD.Record.Frequency
	Space.Group.Precision				0.700
	Feasible.Space.Group.Number.Range		1  230



&STRUCTURAL_OPTIMIZATION_NUMERICAL_OPTIONS
	Maximum.Steps.of.Structural.Optimization	200000
	Interatomic.Distance.Tracer.Cutoff.Ratio	4.000
	Interatomic.Distance.Constrainer.Cutoff.Ratio	2.000



&INITIAL_STRUCTURE_GENERATION
	Generation.Mode			RANDOM
	Initial.Packing.Fraction	0.700
	Maximum.Lattice.Length.Ratio	3.000
	Maximum.Lattice.Angle		120
	Minimum.Lattice.Angle		60



&GLOBAL_STRUCTURAL_OPTIMIZATION
	Pressure				1.000
	Attractive.Force.Constants		30.000
	Repulsive.Force.Constants		-100.000
	Maximum.Unit.Cell.Displacement.Factor	0.020



&LOCAL_STRUCTURAL_OPTIMIZATION
	Pressure				1.000
	Attractive.Force.Constants		30.000
	Repulsive.Force.Constants		-100.000
	Maximum.Unit.Cell.Displacement.Factor	0.020



&PRECISE_STRUCTURAL_OPTIMIZATION
	Pressure					1.000
	Attractive.Force.Constants			30.000
	Repulsive.Force.Constants			-100.000
	Maximum.Unit.Cell.Displacement.Factor		0.020
	Feasible.Geometrical.Constraint.Error.Rate	0.050



&INTERATOMIC_DISTANCE_CONSTRAINTS
	Minimum.Exclusion.Distance.Ratio	1.300



&COVALENT_RADIUS
	O2-    0.000  3.000
	Fe2+    0.000  3.000
	Ba2+    0.000  3.000
	Dy4+    0.000  3.000



&IONIC_RADIUS
	O2-    1.400  1.400  1.400
	Fe2+    0.300  0.350  1.400
	Ba2+    1.400  1.400  1.800
	Dy4+    0.600  0.600  1.400



&FEASIBLE_COVALENT_COORDINATION_NUMBERS
	O2-    0
	Fe2+    0
	Ba2+    0
	Dy4+    0



&FEASIBLE_IONIC_COORDINATION_NUMBERS
	O2-    
	Fe2+    4
	Ba2+    12
	Dy4+    6



&CRYSTAL_STRUCTURE_PREDICTION
	O2-_7  Fe2+_4  Ba2+_1  Dy4+_1    500