./iterations/neb1_max2_image05_iter10.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb1_max2_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 {} {0.410905835721 0.9130705212 0.000575143186521} Pt2 1.0 2 1
78 {} {0.410881177614 0.663122735365 0.000823629429989} Pt3 1.0 3 1
78 {} {0.16072502604 0.913066204779 0.0010584053581} Pt4 1.0 4 1
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78 {} {0.911009648009 0.162697018152 0.00109088475313} Pt6 1.0 6 1
78 {} {0.660930162576 0.41293157645 0.00088849439157} Pt7 1.0 7 1
78 {} {0.160899752304 0.162905777977 0.000664898655983} Pt8 1.0 8 1
78 {} {0.910762322403 0.913034492535 0.00120715833868} Pt9 1.0 9 1
78 {} {0.910448561574 0.66321750158 0.000631849138569} Pt10 1.0 10 1
78 {} {0.660630666787 0.913009125472 0.000818774959993} Pt11 1.0 11 1
78 {} {0.160732915553 0.663115597883 0.000697902375381} Pt12 1.0 12 1
78 {} {0.660923175891 0.162745185122 0.00096579010901} Pt13 1.0 13 1
78 {} {0.411088275909 0.412819559755 0.000801342840926} Pt14 1.0 14 1
78 {} {0.410971576354 0.162781913203 0.000867445119453} Pt15 1.0 15 1
78 {} {0.160837173232 0.412853424477 0.000564287514242} Pt16 1.0 16 1
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78 {} {-0.00575624714492 0.495671653961 0.0793724189604} Pt20 1.0 20 1
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78 {} {0.49451427675 0.495703603196 0.07974177627} Pt25 1.0 25 1
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78 {} {0.244458688618 0.495478344318 0.0794578427781} Pt27 1.0 27 1
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16 {} {0.462814789471 0.475085559631 0.387817240952} 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} {11.0868988182 11.0868988182 29.0524123637 90 90 60.0000023637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988182 0 0} {5.543449013 9.60153625444 0} {0 0 29.0524123637}} {{0.0901965478713 0 0} {-0.0520749962322 0.104149999906 0} {0 0 0.0344205495737}}
@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}}
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@end
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