./iterations/neb0_image04_iter10.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 {} {0.409905480406 0.662088414972 0.00182502681085} Pt3 1.0 3 1
78 {} {0.159879706515 0.912145854337 0.00181187845735} Pt4 1.0 4 1
78 {} {0.909852906918 0.412069717174 0.00180850199833} Pt5 1.0 5 1
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78 {} {0.659918446082 0.412086491395 0.00178641043816} Pt7 1.0 7 1
78 {} {0.159848213307 0.162072076357 0.00177148207786} Pt8 1.0 8 1
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78 {} {0.909834313963 0.662106979856 0.00181202777389} Pt10 1.0 10 1
78 {} {0.659833114759 0.912102503732 0.00181436330355} Pt11 1.0 11 1
78 {} {0.15987590987 0.662092003867 0.00179710365561} Pt12 1.0 12 1
78 {} {0.659903787965 0.162084860121 0.00178899252929} Pt13 1.0 13 1
78 {} {0.409909296035 0.412074589284 0.00183127758685} Pt14 1.0 14 1
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78 {} {-0.00662542069089 0.495420190387 0.0802702122938} Pt20 1.0 20 1
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78 {} {0.493002175774 0.495518449999 0.0802914136153} Pt25 1.0 25 1
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1 {} {0.593079813594 0.341564723442 0.319790165575} H1 1.0 65 1
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16 {} {0.463873905017 0.461875075226 0.382774995408} 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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