./iterations/neb0_image02_iter39.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 {} {0.411801937723 0.91346113973 0.000518985587211} Pt2 1.0 2 1
78 {} {0.411859058399 0.663643468245 0.000803958921058} Pt3 1.0 3 1
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78 {} {0.911964205113 0.163431286201 0.000853420117055} Pt6 1.0 6 1
78 {} {0.661874007644 0.413520231331 0.000714087209945} Pt7 1.0 7 1
78 {} {0.161797311366 0.16372087568 0.00074886322612} Pt8 1.0 8 1
78 {} {0.911782746761 0.913566940692 0.000792946193978} Pt9 1.0 9 1
78 {} {0.911611183761 0.663536040217 0.000713059740435} Pt10 1.0 10 1
78 {} {0.661783106557 0.913429819001 0.000680519851032} Pt11 1.0 11 1
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78 {} {0.66195659727 0.163322790987 0.000790206961021} Pt13 1.0 13 1
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78 {} {-0.00442488207283 0.49641190191 0.0797649272889} Pt20 1.0 20 1
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1 {} {0.53211361026 0.388078741289 0.318058460448} H1 1.0 65 1
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1 {} {0.108052353014 0.615662494972 0.3223021326} H4 1.0 68 1
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16 {} {0.458115528151 0.421006404407 0.401235119877} 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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	CellOffset2	int	{{0 0 0}}
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@end
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