iterations/neb1_max1_image04_iter10.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb1_max1_image04

@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 {} {0.414710708237 0.915243087779 -0.000231117753147} Pt2 1.0 2 1
78 {} {0.414689604589 0.66547587799 -0.000198220160133} Pt3 1.0 3 1
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78 {} {0.664766246628 0.41526227779 -0.000268962793342} Pt7 1.0 7 1
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78 {} {0.914420435505 0.915540879595 -0.000365687360355} Pt9 1.0 9 1
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78 {} {0.164519867754 0.665454558252 -0.000232590009613} Pt12 1.0 12 1
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16 {} {0.42814232023 0.450918234441 0.412802955145} 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} {11.0868997576 11.0868997576 29.0524104849 90 90 60.0000004849} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868997576 0 0} {5.54344979755 9.6015368862 0} {0 0 29.0524104849}} {{0.0901965402289 0 0} {-0.0520749957635 0.104149993053 0} {0 0 0.0344205517996}}
@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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