iterations/neb0_image02_iter35.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.411885184312 0.663650449978 0.000784759052394} Pt3 1.0 3 1
78 {} {0.161821041317 0.913566757939 0.00062439828909} Pt4 1.0 4 1
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78 {} {0.911975504696 0.163463001749 0.000805943814216} Pt6 1.0 6 1
78 {} {0.661896697332 0.413537413162 0.000677271489049} Pt7 1.0 7 1
78 {} {0.161791859698 0.163743133573 0.000719078887859} Pt8 1.0 8 1
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78 {} {0.911660410221 0.663557676769 0.000705498866957} Pt10 1.0 10 1
78 {} {0.66181355538 0.913453492545 0.00066010784112} Pt11 1.0 11 1
78 {} {0.161858049341 0.663605450582 0.000767073905839} Pt12 1.0 12 1
78 {} {0.661979553097 0.163359014601 0.000753570173655} Pt13 1.0 13 1
78 {} {0.4119348663 0.413460151374 0.000739061680333} Pt14 1.0 14 1
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78 {} {0.161825559547 0.413411781574 0.000755951804775} Pt16 1.0 16 1
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1 {} {0.107894332236 0.615619890774 0.322322413377} H4 1.0 68 1
8 {} {0.434456885914 0.463213708664 0.314932295682} O1 1.0 69 1
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16 {} {0.456443649833 0.420510368808 0.401350379198} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@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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