./iterations/neb0_image03_iter16.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_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
78 {} {0.661176793583 0.663064588911 0.00113251765111} Pt1 1.0 1 1
78 {} {0.411190293726 0.912998094731 0.00103877510732} Pt2 1.0 2 1
78 {} {0.411233693144 0.662989104435 0.00119492042999} Pt3 1.0 3 1
78 {} {0.161161751095 0.913085915538 0.00112646942424} Pt4 1.0 4 1
78 {} {0.911244539699 0.4129243931 0.0011768475744} Pt5 1.0 5 1
78 {} {0.911185261881 0.162995220011 0.00115324307178} Pt6 1.0 6 1
78 {} {0.661246523474 0.412988643133 0.00112620962217} Pt7 1.0 7 1
78 {} {0.16109081165 0.163038336657 0.00112177621932} Pt8 1.0 8 1
78 {} {0.911201732771 0.913041581652 0.0012538304483} Pt9 1.0 9 1
78 {} {0.911181177727 0.663043124392 0.0011979421649} Pt10 1.0 10 1
78 {} {0.661186964722 0.912998473677 0.00115566800926} Pt11 1.0 11 1
78 {} {0.161131020394 0.663031277568 0.0012194928395} Pt12 1.0 12 1
78 {} {0.661289267404 0.162915407562 0.00115656362559} Pt13 1.0 13 1
78 {} {0.411222660568 0.412996557549 0.00119799782021} Pt14 1.0 14 1
78 {} {0.411235692965 0.163025789044 0.00118980331194} Pt15 1.0 15 1
78 {} {0.16117294231 0.413017951909 0.00117557349013} Pt16 1.0 16 1
78 {} {0.744656070553 0.746127947646 0.0799777266155} Pt17 1.0 17 1
78 {} {0.74464009906 0.496245830081 0.0799553978799} Pt18 1.0 18 1
78 {} {0.494564698613 0.746280234444 0.080056008151} Pt19 1.0 19 1
78 {} {-0.00513236449635 0.496278279473 0.0801046264456} Pt20 1.0 20 1
78 {} {0.494498797927 -0.00378397008963 0.0799796385703} Pt21 1.0 21 1
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78 {} {0.244647985516 -0.00368047179799 0.0798809649344} Pt23 1.0 23 1
78 {} {-0.00517053843855 0.246531275183 0.0801604377968} Pt24 1.0 24 1
78 {} {0.494303161276 0.49637716657 0.0800472766677} Pt25 1.0 25 1
78 {} {0.244543178897 0.746056945862 0.080070852665} Pt26 1.0 26 1
78 {} {0.244391900225 0.496302184205 0.0801785415188} Pt27 1.0 27 1
78 {} {-0.00514891243084 0.745803575415 0.0800686087129} Pt28 1.0 28 1
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78 {} {0.74462044646 -0.00382666299756 0.0800117055002} Pt30 1.0 30 1
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78 {} {0.661722394872 0.661433463842 0.236659744163} Pt64 1.0 64 1
1 {} {0.565390798663 0.354193303731 0.320304626628} H1 1.0 65 1
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1 {} {0.117111487081 0.630528910623 0.323594673661} H4 1.0 68 1
8 {} {0.427563877446 0.510277648562 0.329658364674} O1 1.0 69 1
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8 {} {0.614502152883 0.367561357994 0.376059029696} O3 1.0 71 1
8 {} {0.306866918751 0.506584099155 0.391134271884} O4 1.0 72 1
16 {} {0.453618562915 0.473098401357 0.391341615282} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@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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