iterations/neb1_max2_image05_iter30.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 {} {0.411037183719 0.913051578934 0.000585632195765} Pt2 1.0 2 1
78 {} {0.410963607262 0.663086177864 0.000668201127386} Pt3 1.0 3 1
78 {} {0.16078979099 0.913081321337 0.000932955053725} Pt4 1.0 4 1
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78 {} {0.661024281441 0.412893877789 0.000770375739942} Pt7 1.0 7 1
78 {} {0.160941158226 0.163029655741 0.00066586462128} Pt8 1.0 8 1
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78 {} {0.660993256007 0.162764559685 0.000922047143619} Pt13 1.0 13 1
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16 {} {0.459968975472 0.483881074362 0.384383600669} 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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	CellOffset2	int	{{0 0 0}}
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@end
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