iterations/neb1_max1_image03_iter10.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb1_max1_image03

@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 {} {0.16515401717 0.165803814216 5.13866193046e-05} Pt8 1.0 8 1
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78 {} {0.665147563114 0.91567104083 -0.000299461720119} Pt11 1.0 11 1
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78 {} {0.415175339205 0.165587440779 -3.98256837792e-05} Pt15 1.0 15 1
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78 {} {0.748633157585 0.748773138439 0.0785722790437} Pt17 1.0 17 1
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16 {} {0.420987103025 0.455328912492 0.412417992795} 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} {11.0868998182 11.0868998182 29.0524103636 90 90 60.0000003637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998182 0 0} {5.54344984816 9.60153692696 0} {0 0 29.0524103636}} {{0.0901965397359 0 0} {-0.0520749957332 0.104149992611 0} {0 0 0.0344205519434}}
@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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