./iterations/neb0_image03_iter24.sci output for 564: 4940072_SO2_t_3991047

Status: running

#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
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78 {} {0.411085608408 0.91295573665 0.00073187406336} Pt2 1.0 2 1
78 {} {0.411138073005 0.663030636129 0.00100973539749} Pt3 1.0 3 1
78 {} {0.161078568785 0.913063366826 0.000898191123683} Pt4 1.0 4 1
78 {} {0.911175294973 0.412858127328 0.000996408757117} Pt5 1.0 5 1
78 {} {0.911148167186 0.162949972017 0.000978282267653} Pt6 1.0 6 1
78 {} {0.66111194759 0.413011964129 0.000883619998583} Pt7 1.0 7 1
78 {} {0.160966216996 0.163084279737 0.000887471180919} Pt8 1.0 8 1
78 {} {0.911095220029 0.913036322157 0.00108252392727} Pt9 1.0 9 1
78 {} {0.910959415031 0.663016549509 0.000951259854906} Pt10 1.0 10 1
78 {} {0.660995600795 0.912969383908 0.000918258402883} Pt11 1.0 11 1
78 {} {0.161119874396 0.662975853196 0.00100179725042} Pt12 1.0 12 1
78 {} {0.661152029387 0.162881711506 0.000942018501005} Pt13 1.0 13 1
78 {} {0.411130555958 0.412961432753 0.00103212178101} Pt14 1.0 14 1
78 {} {0.411077532987 0.162957783182 0.000997265320605} Pt15 1.0 15 1
78 {} {0.161095678805 0.412913989436 0.00096529825151} Pt16 1.0 16 1
78 {} {0.74446703339 0.7460140037 0.0800130332311} Pt17 1.0 17 1
78 {} {0.744552952641 0.496063380977 0.0800253649401} Pt18 1.0 18 1
78 {} {0.494453676264 0.74624875242 0.0801274327581} Pt19 1.0 19 1
78 {} {-0.00514237772086 0.496025037858 0.0801350075961} Pt20 1.0 20 1
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78 {} {0.244592745296 0.246422700221 0.0802080954426} Pt22 1.0 22 1
78 {} {0.244619143446 -0.00372053666512 0.0798357270644} Pt23 1.0 23 1
78 {} {-0.00497676280873 0.246451132413 0.0802863486258} Pt24 1.0 24 1
78 {} {0.494168760906 0.496322657116 0.0801473533359} Pt25 1.0 25 1
78 {} {0.244593194207 0.745859354572 0.0801791818341} Pt26 1.0 26 1
78 {} {0.244454870494 0.49606532271 0.0802013927645} Pt27 1.0 27 1
78 {} {-0.00513940285474 0.745607155997 0.080137292784} Pt28 1.0 28 1
78 {} {0.744618003123 0.246123767334 0.080052568815} Pt29 1.0 29 1
78 {} {0.744445688288 -0.00387440324033 0.0801342495394} Pt30 1.0 30 1
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1 {} {0.559883513469 0.374538993676 0.32481236424} H1 1.0 65 1
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1 {} {0.113176588263 0.634169241094 0.324026466324} H4 1.0 68 1
8 {} {0.433892835148 0.499634809071 0.321441798685} O1 1.0 69 1
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8 {} {0.587622234672 0.358274969992 0.374338787624} O3 1.0 71 1
8 {} {0.333202355642 0.475477761707 0.396119110466} O4 1.0 72 1
16 {} {0.456792157447 0.496352037088 0.388497928998} 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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