iterations/neb2_max2_image02_iter6.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb2_max2_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 {} {0.411067292035 0.91302310095 0.000559984217531} Pt2 1.0 2 1
78 {} {0.41098798149 0.66308087919 0.000596428637529} Pt3 1.0 3 1
78 {} {0.160826823637 0.913054325875 0.000877812706262} Pt4 1.0 4 1
78 {} {0.910853553701 0.412892578649 0.000683996430763} Pt5 1.0 5 1
78 {} {0.911145461455 0.162714046144 0.00104884624287} Pt6 1.0 6 1
78 {} {0.661060237884 0.412870768929 0.000710563101227} Pt7 1.0 7 1
78 {} {0.160991279529 0.163027955337 0.000688868258893} Pt8 1.0 8 1
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78 {} {0.910652274451 0.663144379739 0.000557366722252} Pt10 1.0 10 1
78 {} {0.660835613253 0.912962199575 0.000807695266439} Pt11 1.0 11 1
78 {} {0.160887278012 0.663049208957 0.000519338918913} Pt12 1.0 12 1
78 {} {0.661042314628 0.162745677189 0.000893536423194} Pt13 1.0 13 1
78 {} {0.411140869498 0.412817431624 0.00064619377801} Pt14 1.0 14 1
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78 {} {0.744713439506 0.495487931338 0.0796891976268} Pt18 1.0 18 1
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78 {} {-0.00547843928532 0.495761863225 0.0793970682331} Pt20 1.0 20 1
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78 {} {-0.00503035716921 0.245575506607 0.0798921617402} Pt24 1.0 24 1
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16 {} {0.471415950616 0.470809219389 0.391792851649} 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} {11.0868989394 11.0868989394 29.0524121212 90 90 60.0000021212} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989394 0 0} {5.54344911423 9.60153633594 0} {0 0 29.0524121212}} {{0.0901965468853 0 0} {-0.0520749961718 0.104149999022 0} {0 0 0.034420549861}}
@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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