iterations/neb1_max2_image05_iter26.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 {} {0.410943709948 0.663094780526 0.000703986506851} Pt3 1.0 3 1
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78 {} {0.911090226114 0.162717702015 0.0010708065102} Pt6 1.0 6 1
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78 {} {0.160927468745 0.163006781206 0.000667444784169} Pt8 1.0 8 1
78 {} {0.910849985043 0.913020007819 0.00114152373036} Pt9 1.0 9 1
78 {} {0.910565978682 0.663176727707 0.000597175362198} Pt10 1.0 10 1
78 {} {0.660735775921 0.912999203661 0.000827144372921} Pt11 1.0 11 1
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78 {} {0.74465226002 0.495434172488 0.0797835073599} Pt18 1.0 18 1
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78 {} {-0.00557761281788 0.495725904616 0.0794078996682} Pt20 1.0 20 1
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78 {} {-0.0050237565938 0.245401895709 0.0799072614508} Pt24 1.0 24 1
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78 {} {0.244297465353 0.74579360915 0.0797354839139} Pt26 1.0 26 1
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16 {} {0.462010394998 0.481231006379 0.384669065238} 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}}
	Key	int	0
@end
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