./iterations/neb0_image04_iter53.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
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78 {} {0.410537701695 0.912981750787 0.0006989812005} Pt2 1.0 2 1
78 {} {0.410577213746 0.663020351579 0.00111416932044} Pt3 1.0 3 1
78 {} {0.160506983054 0.912843090051 0.00132217945044} Pt4 1.0 4 1
78 {} {0.910237784769 0.412779167578 0.000940799425302} Pt5 1.0 5 1
78 {} {0.910779922097 0.1625358425 0.00120456517774} Pt6 1.0 6 1
78 {} {0.660576771787 0.412894984153 0.0010936329525} Pt7 1.0 7 1
78 {} {0.160600145039 0.162654462538 0.000667128972533} Pt8 1.0 8 1
78 {} {0.910584444306 0.912901262994 0.0014876034167} Pt9 1.0 9 1
78 {} {0.910179148863 0.663110857422 0.000858665105952} Pt10 1.0 10 1
78 {} {0.660318987197 0.912922433962 0.000969164017084} Pt11 1.0 11 1
78 {} {0.160599117693 0.662957235797 0.00106512285613} Pt12 1.0 12 1
78 {} {0.660592183831 0.162734620787 0.00109343138272} Pt13 1.0 13 1
78 {} {0.410853533028 0.412730746313 0.00114259107872} Pt14 1.0 14 1
78 {} {0.410663448414 0.162603046084 0.000958667633663} Pt15 1.0 15 1
78 {} {0.160588536586 0.412719710667 0.000773875046057} Pt16 1.0 16 1
78 {} {0.743859748881 0.745751201272 0.0798798481568} Pt17 1.0 17 1
78 {} {0.743862955488 0.495388837047 0.0801255381841} Pt18 1.0 18 1
78 {} {0.493941139774 0.745999007426 0.079940377956} Pt19 1.0 19 1
78 {} {-0.00623950761005 0.495634260927 0.0794373184593} Pt20 1.0 20 1
78 {} {0.494091858303 -0.00446349109483 0.0800634585673} Pt21 1.0 21 1
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78 {} {0.244439509371 -0.00446418349295 0.0799268248438} Pt23 1.0 23 1
78 {} {-0.00572226195257 0.244769773981 0.0798858070426} Pt24 1.0 24 1
78 {} {0.494182192678 0.495681649436 0.0801339878606} Pt25 1.0 25 1
78 {} {0.244024064916 0.745420641683 0.0803066223392} Pt26 1.0 26 1
78 {} {0.244221521728 0.495409245337 0.0797063534869} Pt27 1.0 27 1
78 {} {-0.00566941296474 0.745446195328 0.0801854501127} Pt28 1.0 28 1
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1 {} {0.585380261149 0.35097645042 0.327334374313} H1 1.0 65 1
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1 {} {0.107783381298 0.654670877361 0.331411084874} H4 1.0 68 1
8 {} {0.430354454716 0.586110294406 0.34034311547} O1 1.0 69 1
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8 {} {0.601946727186 0.342827774588 0.361776842865} O3 1.0 71 1
8 {} {0.342883345895 0.453422918687 0.382095674144} O4 1.0 72 1
16 {} {0.46030616249 0.477783250179 0.382287423314} 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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