./iterations/neb0_image01_iter18.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.414411721983 0.915063108452 5.29225384249e-05} Pt2 1.0 2 1
78 {} {0.414395005275 0.665212615821 0.000111176919922} Pt3 1.0 3 1
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78 {} {0.914320015175 0.165139856419 1.05272830562e-05} Pt6 1.0 6 1
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78 {} {0.914282391802 0.915289571824 5.53734473277e-05} Pt9 1.0 9 1
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78 {} {0.164353054873 0.665227238641 0.000136421408955} Pt12 1.0 12 1
78 {} {0.664507754079 0.165063664597 2.73814961289e-05} Pt13 1.0 13 1
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78 {} {0.164352560368 0.415138006029 6.59802013101e-05} Pt16 1.0 16 1
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1 {} {0.501693320022 0.366073811693 0.325830192318} H1 1.0 65 1
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8 {} {0.406336491849 0.452755884144 0.32759874518} O1 1.0 69 1
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16 {} {0.432668059155 0.445133442895 0.40718673801} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@end
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