iterations/neb0_image04_iter33.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_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
78 {} {0.660174704428 0.662528610455 0.00112084441758} Pt1 1.0 1 1
78 {} {0.410322693423 0.91262108492 0.00098310788733} Pt2 1.0 2 1
78 {} {0.410396123113 0.662577855774 0.00127850477143} Pt3 1.0 3 1
78 {} {0.160251032689 0.912560848568 0.00130704636292} Pt4 1.0 4 1
78 {} {0.910251609698 0.412436142159 0.00120187585422} Pt5 1.0 5 1
78 {} {0.910442158377 0.162443158038 0.0011893992811} Pt6 1.0 6 1
78 {} {0.66033342549 0.412583354289 0.00115686656444} Pt7 1.0 7 1
78 {} {0.160172519349 0.16258266964 0.000930805711972} Pt8 1.0 8 1
78 {} {0.910355408726 0.912569973742 0.00143575579504} Pt9 1.0 9 1
78 {} {0.910111431637 0.662620239571 0.00116500376511} Pt10 1.0 10 1
78 {} {0.66012496296 0.912595238371 0.00118588414713} Pt11 1.0 11 1
78 {} {0.160394996426 0.66248169775 0.00121685202764} Pt12 1.0 12 1
78 {} {0.660303735702 0.162492657567 0.00115970679904} Pt13 1.0 13 1
78 {} {0.410418553169 0.412509383094 0.00136713360434} Pt14 1.0 14 1
78 {} {0.410336486308 0.162428808634 0.0012171161431} Pt15 1.0 15 1
78 {} {0.160359079163 0.412408052724 0.00120447594155} Pt16 1.0 16 1
78 {} {0.743673600455 0.745565690072 0.0801239048538} Pt17 1.0 17 1
78 {} {0.743577911342 0.49548972716 0.080254861736} Pt18 1.0 18 1
78 {} {0.49348239685 0.745822206373 0.0802076707478} Pt19 1.0 19 1
78 {} {-0.00622100120616 0.495585979661 0.079996531249} Pt20 1.0 20 1
78 {} {0.493720578954 -0.00446883770635 0.0802331369224} Pt21 1.0 21 1
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78 {} {-0.00598275738121 0.245345336081 0.0802284994796} Pt24 1.0 24 1
78 {} {0.493450366371 0.495819184475 0.0804063257109} Pt25 1.0 25 1
78 {} {0.243622774292 0.745371569995 0.080472217408} Pt26 1.0 26 1
78 {} {0.243769238207 0.495576212501 0.0802893683667} Pt27 1.0 27 1
78 {} {-0.00582495281753 0.745276671527 0.0803833064241} Pt28 1.0 28 1
78 {} {0.743984413917 0.245428130836 0.0801621979504} Pt29 1.0 29 1
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1 {} {0.604166015596 0.337745084394 0.325662128889} H1 1.0 65 1
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1 {} {0.1154404998 0.656859272332 0.327435289604} H4 1.0 68 1
8 {} {0.425736220714 0.59890994996 0.340466756508} O1 1.0 69 1
8 {} {0.155982301619 0.567337710964 0.310983507216} O2 1.0 70 1
8 {} {0.593046249111 0.343367421731 0.360467337794} O3 1.0 71 1
8 {} {0.347767814246 0.445640837559 0.380868416176} O4 1.0 72 1
16 {} {0.458765279457 0.481968490975 0.38211567775} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@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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