./neb1_max2_image04.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb1_max2_image04

@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 {} {0.411033312422 0.913056793176 0.000544424524074} Pt2 1.0 2 1
78 {} {0.410966469971 0.663125035452 0.000687569746082} Pt3 1.0 3 1
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78 {} {0.661035420358 0.412914427659 0.000790103978879} Pt7 1.0 7 1
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78 {} {0.910842145914 0.913032195163 0.00107677359425} Pt9 1.0 9 1
78 {} {0.910566582734 0.663187967062 0.000575951045802} Pt10 1.0 10 1
78 {} {0.660770809434 0.912984889682 0.000784120682149} Pt11 1.0 11 1
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78 {} {0.661021576367 0.16272601708 0.000918748148116} Pt13 1.0 13 1
78 {} {0.411135704597 0.412812095243 0.000709587637465} Pt14 1.0 14 1
78 {} {0.411051275211 0.162808856819 0.000884415588327} Pt15 1.0 15 1
78 {} {0.160959692867 0.412848763398 0.00057415384861} Pt16 1.0 16 1
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16 {} {0.468864196582 0.467262662572 0.392635513164} 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} {11.0868989091 11.0868989091 29.0524121818 90 90 60.0000021818} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}}
@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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