./iterations/neb0_image04_iter29.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_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 {} {0.410377081793 0.662502505105 0.00129099597266} Pt3 1.0 3 1
78 {} {0.160249072935 0.912532573223 0.00129103314931} Pt4 1.0 4 1
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78 {} {0.910363489527 0.162439103573 0.0011857640233} Pt6 1.0 6 1
78 {} {0.660339582685 0.412506468792 0.00116836632967} Pt7 1.0 7 1
78 {} {0.160145625652 0.162536060625 0.00101275182343} Pt8 1.0 8 1
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78 {} {0.160348472818 0.662433264237 0.00122766827858} Pt12 1.0 12 1
78 {} {0.660309984778 0.16244484349 0.00117286717666} Pt13 1.0 13 1
78 {} {0.410376168377 0.412459326315 0.00136119023567} Pt14 1.0 14 1
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78 {} {-0.0061349764345 0.495593826831 0.0801694160116} Pt20 1.0 20 1
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78 {} {0.493304339433 0.495845374596 0.0804538920002} Pt25 1.0 25 1
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1 {} {0.602608447739 0.339667928974 0.326296885413} H1 1.0 65 1
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1 {} {0.117854038036 0.655506299659 0.326430014475} H4 1.0 68 1
8 {} {0.426689720901 0.596303529034 0.340870126622} O1 1.0 69 1
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8 {} {0.342987448376 0.449130935522 0.382065366788} O4 1.0 72 1
16 {} {0.45796389435 0.479282954555 0.380839005495} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@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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