iterations/neb0_image05_iter1.sci output for 593: M564-TS1-soek_(4940072_SO2_t_3991047)_se_TS1

Status: terminated

#MD System 2.0

@Title neb0_image05

@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 {} {0.410894109589 0.913070013699 0.00057597260274} Pt2 1.0 2 -1
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78 {} {0.660920109589 0.412934013699 0.00089697260274} Pt7 1.0 7 -1
78 {} {0.160895109589 0.162895013699 0.00066197260274} Pt8 1.0 8 -1
78 {} {0.910755109589 0.913034013699 0.00121697260274} Pt9 1.0 9 -1
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78 {} {0.160726109589 0.663120013699 0.00070997260274} Pt12 1.0 12 -1
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1 {} {0.102818109589 0.649211013699 0.330795972603} H4 1.0 68 -1
8 {} {0.426154109589 0.562399013699 0.337952972603} O1 1.0 69 -1
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16 {} {0.464708109589 0.473793013699 0.387953972603} S1 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} {11.086899 11.086899 29.052412 90 90 60.000004} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344882969 9.6015365702 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749919437 0.104149996481 0} {0 0 0.0344205500046}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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