./iterations/neb1_max1_image05_iter14.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb1_max1_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 {} {0.414203950473 0.914849909081 -0.00026697628999} Pt2 1.0 2 1
78 {} {0.414159664378 0.665135209573 -0.000282868666573} Pt3 1.0 3 1
78 {} {0.16401573951 0.91515920823 -0.000471138826829} Pt4 1.0 4 1
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78 {} {0.914050059885 0.165130436646 -0.000218589203201} Pt6 1.0 6 1
78 {} {0.664275439958 0.414863118719 -0.00034085190619} Pt7 1.0 7 1
78 {} {0.164109519845 0.165179763968 0.000238162568892} Pt8 1.0 8 1
78 {} {0.913849885165 0.915231964704 -0.000453911599271} Pt9 1.0 9 1
78 {} {0.913909355527 0.665035738441 -0.000109085556274} Pt10 1.0 10 1
78 {} {0.664097809873 0.914934831583 -0.000338683826156} Pt11 1.0 11 1
78 {} {0.163982884861 0.665111795705 -0.000307266179639} Pt12 1.0 12 1
78 {} {0.664335256474 0.164799449487 -0.000275207242245} Pt13 1.0 13 1
78 {} {0.4141948711 0.414825534983 -0.000291112290739} Pt14 1.0 14 1
78 {} {0.414135952987 0.164811787205 7.87859237714e-05} Pt15 1.0 15 1
78 {} {0.164031017819 0.41483608722 0.000124717158101} Pt16 1.0 16 1
78 {} {0.747652267516 0.747992239641 0.0789509385494} Pt17 1.0 17 1
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78 {} {0.247829397293 -0.00154735042337 0.0788753737126} Pt23 1.0 23 1
78 {} {-0.00150363914361 0.248930779248 0.0795470809032} Pt24 1.0 24 1
78 {} {0.497784081942 0.498141067502 0.0785813025665} Pt25 1.0 25 1
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78 {} {0.247465459171 0.498101054649 0.0789697519389} Pt27 1.0 27 1
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16 {} {0.435476366426 0.446936586127 0.413624657892} 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} {11.086899697 11.086899697 29.0524106061 90 90 60.0000006061} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899697 0 0} {5.54344974693 9.60153684545 0} {0 0 29.0524106061}} {{0.0901965407219 0 0} {-0.0520749957936 0.104149993495 0} {0 0 0.034420551656}}
@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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