iterations/neb1_max1_image01_iter3.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb1_max1_image01

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
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78 {} {0.416188849898 0.916322162236 -8.45517931009e-05} Pt2 1.0 2 1
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78 {} {0.166138882459 0.666380480071 -8.12073439926e-05} Pt12 1.0 12 1
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78 {} {0.166152092663 0.416319132584 -3.85793869201e-06} Pt16 1.0 16 1
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16 {} {0.406412373559 0.468325369893 0.410120540549} S 1.0 73 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {11.0868999394 11.0868999394 29.0524101212 90 90 60.0000001212} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999394 0 0} {5.54344994939 9.60153700846 0} {0 0 29.0524101212}} {{0.0901965387499 0 0} {-0.0520749956728 0.104149991727 0} {0 0 0.0344205522305}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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