./iterations/neb0_image04_iter61.sci output for 564: 4940072_SO2_t_3991047

Status: running

#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
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78 {} {0.410734166046 0.913049381765 0.000629836903238} Pt2 1.0 2 1
78 {} {0.410717029485 0.663112669877 0.000990904795152} Pt3 1.0 3 1
78 {} {0.160639788719 0.912960516086 0.00126460632456} Pt4 1.0 4 1
78 {} {0.910339593361 0.412879894041 0.000792849236924} Pt5 1.0 5 1
78 {} {0.910822286184 0.162630644446 0.00114277120136} Pt6 1.0 6 1
78 {} {0.660734828326 0.412941034969 0.00101142276661} Pt7 1.0 7 1
78 {} {0.160723027692 0.16274766989 0.000592493995456} Pt8 1.0 8 1
78 {} {0.910659193528 0.913000028821 0.00141611270026} Pt9 1.0 9 1
78 {} {0.910289534611 0.663236206494 0.000716633065931} Pt10 1.0 10 1
78 {} {0.660414760509 0.913029946937 0.000883412280658} Pt11 1.0 11 1
78 {} {0.160651863645 0.663103290072 0.000893593395425} Pt12 1.0 12 1
78 {} {0.660754656273 0.16279146745 0.00102842747315} Pt13 1.0 13 1
78 {} {0.410978465587 0.412822644233 0.000960664125669} Pt14 1.0 14 1
78 {} {0.410846278273 0.16270219461 0.000833965550033} Pt15 1.0 15 1
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78 {} {0.744060241205 0.745716812601 0.0798272560881} Pt17 1.0 17 1
78 {} {0.744339148138 0.495221919219 0.0800143661959} Pt18 1.0 18 1
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78 {} {-0.00605744839561 0.495493438263 0.079292808166} Pt20 1.0 20 1
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78 {} {-0.00553865799912 0.244814368462 0.0798667524517} Pt24 1.0 24 1
78 {} {0.494301027421 0.495617602112 0.0799741943158} Pt25 1.0 25 1
78 {} {0.244093304024 0.745439402757 0.0801523466262} Pt26 1.0 26 1
78 {} {0.244270245672 0.49525757969 0.0795043599865} Pt27 1.0 27 1
78 {} {-0.00554685982138 0.745397893002 0.0800979639134} Pt28 1.0 28 1
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78 {} {0.909169904279 0.660860070983 0.235319725714} Pt55 1.0 55 1
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1 {} {0.583903301874 0.351448121093 0.327458474109} H1 1.0 65 1
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1 {} {0.103896756976 0.654168105151 0.332622310948} H4 1.0 68 1
8 {} {0.430920123436 0.586625417467 0.340032750724} O1 1.0 69 1
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8 {} {0.596841093937 0.344768872102 0.36184944367} O3 1.0 71 1
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16 {} {0.459806292185 0.480925250451 0.383668538481} 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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	CellOffset2	int	{{0 0 0}}
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@end
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