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		Input file for Marici++.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\MARICI"
	Infeasible.Crystal.Data.Outputs				
	Exceptional.Crystal.Data.Outputs			
	P1.Symmetry.Crystal.Data.Outputs			
	MD.Record.Frequency


&STRUCTURAL_OPTIMIZATION_NUMERICAL_OPTIONS
	Maximum.Steps.of.Structural.Optimization	200000
	Interatomic.Distance.Tracer.Cutoff.Ratio	4
	Interatomic.Distance.Constrainer.Cutoff.Ratio	2


&INTERATOMIC_DISTANCE_CONSTRAINTS
	Minimum.Exclusion.Distance.Ratio		1.3


&IONIC_RADIUS
	O2-     1.4    1.4    1.4
	Fe2+     0.32    0.32    1.4
	Ba2+     1.4    1.4    1.8
	Dy3+     0.6    0.6    1.4


&COVALENT_RADIUS
	O2-     0    10000
	Fe2+     0    10000
	Ba2+     0    10000
	Dy3+     0    10000


&METALLIC_RADIUS
	O2-     0    10000
	Fe2+     0    10000
	Ba2+     0    10000
	Dy3+     0    10000


&FEASIBLE_COORDINATION_COMPOSITIONS
	Fe2+     O4
	Ba2+     O12
	Dy3+     O6


&FEASIBLE_COVALENT_COORDINATION_NUMBERS
	O2-   0


&CRYSTAL_STRUCTURE_PREDICTION
	O2-_7  Fe2+_3  Ba2+_1  Dy3+_1   500
	O2-_7  Fe2+_4  Ba2+_1  Dy3+_1   500