./iterations/neb1_max1_image02_iter6.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb1_max1_image02

@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 {} {0.665726315309 0.415976791086 -0.000166713279842} Pt7 1.0 7 1
78 {} {0.165662292537 0.166093950989 5.55840328386e-05} Pt8 1.0 8 1
78 {} {0.91554852975 0.916123504159 -0.000215412119901} Pt9 1.0 9 1
78 {} {0.915583736845 0.666034712969 -7.63070464692e-05} Pt10 1.0 10 1
78 {} {0.665655156476 0.91600431912 -0.000171962381444} Pt11 1.0 11 1
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78 {} {0.66576066966 0.165935568071 -0.000141993284928} Pt13 1.0 13 1
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78 {} {0.165624303401 0.415959077277 1.61473900385e-05} Pt16 1.0 16 1
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16 {} {0.414580383996 0.46100503356 0.411049642554} 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} {11.0868998788 11.0868998788 29.0524102424 90 90 60.0000002424} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998788 0 0} {5.54344989877 9.60153696771 0} {0 0 29.0524102424}} {{0.0901965392429 0 0} {-0.052074995703 0.104149992169 0} {0 0 0.034420552087}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	CellOffset2	int	{{0 0 0}}
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@end
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