./iterations/neb0_image04_iter4.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 {} {0.409669348051 0.911945673573 0.00209975402} Pt2 1.0 2 1
78 {} {0.409676766211 0.661936869041 0.00210654125756} Pt3 1.0 3 1
78 {} {0.159671578058 0.911948291153 0.00210377442983} Pt4 1.0 4 1
78 {} {0.909669307794 0.411934023688 0.0021032160048} Pt5 1.0 5 1
78 {} {0.909672824648 0.161940501266 0.00210062683906} Pt6 1.0 6 1
78 {} {0.65967715302 0.411939073975 0.00210067372037} Pt7 1.0 7 1
78 {} {0.159667852416 0.161936214348 0.00209808827266} Pt8 1.0 8 1
78 {} {0.909668228522 0.911946919643 0.00210593398391} Pt9 1.0 9 1
78 {} {0.90966645005 0.661940303329 0.00210474664854} Pt10 1.0 10 1
78 {} {0.659664612857 0.911940935823 0.00210478462434} Pt11 1.0 11 1
78 {} {0.159670356989 0.661940254081 0.00210204861031} Pt12 1.0 12 1
78 {} {0.65967753661 0.161935890089 0.00210101405202} Pt13 1.0 13 1
78 {} {0.409679133385 0.411936424161 0.00210682338169} Pt14 1.0 14 1
78 {} {0.409671632725 0.161936695852 0.00210476598461} Pt15 1.0 15 1
78 {} {0.159670341634 0.411934094914 0.00210479997257} Pt16 1.0 16 1
78 {} {0.74300888621 0.745260883687 0.0800941392252} Pt17 1.0 17 1
78 {} {0.743007594368 0.495260614765 0.0800935665016} Pt18 1.0 18 1
78 {} {0.493001422216 0.745275892529 0.0800963170647} Pt19 1.0 19 1
78 {} {-0.00696837956822 0.495274351436 0.0801026374653} Pt20 1.0 20 1
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78 {} {-0.00697877681246 0.245276326803 0.0800954595664} Pt24 1.0 24 1
78 {} {0.492974215023 0.495279192287 0.080105815243} Pt25 1.0 25 1
78 {} {0.242998423032 0.745238873397 0.0801046895832} Pt26 1.0 26 1
78 {} {0.2429857224 0.495280825991 0.080117553703} Pt27 1.0 27 1
78 {} {-0.00696062861357 0.745222733343 0.0801072563901} Pt28 1.0 28 1
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78 {} {0.0770445443262 0.577926710405 0.158369247643} Pt34 1.0 34 1
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78 {} {0.908718652398 0.911841123423 0.236818329081} Pt54 1.0 54 1
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78 {} {0.160397080774 0.159401865105 0.236932396241} Pt57 1.0 57 1
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78 {} {0.660238357853 0.660302342322 0.237190735848} Pt64 1.0 64 1
1 {} {0.593011328662 0.339844324786 0.317506820662} H1 1.0 65 1
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1 {} {0.135091407565 0.656893304424 0.32385826579} H4 1.0 68 1
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8 {} {0.611115045723 0.374789190145 0.366066196904} O3 1.0 71 1
8 {} {0.335212178332 0.485823832752 0.366393681305} O4 1.0 72 1
16 {} {0.4719865648 0.451654031804 0.381978242823} 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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