./iterations/neb0_image03_iter53.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#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 {} {0.411021555885 0.912919631098 0.000666367936768} Pt2 1.0 2 1
78 {} {0.410974101982 0.66309765836 0.000900828691388} Pt3 1.0 3 1
78 {} {0.160769397931 0.912942141984 0.00101107361999} Pt4 1.0 4 1
78 {} {0.910666134847 0.412997858922 0.000932012501626} Pt5 1.0 5 1
78 {} {0.911086099888 0.162729938366 0.00127010405383} Pt6 1.0 6 1
78 {} {0.66089853986 0.412949593444 0.000988721642124} Pt7 1.0 7 1
78 {} {0.160986020444 0.163047756772 0.000912723985405} Pt8 1.0 8 1
78 {} {0.910770824041 0.913003889242 0.0011568315721} Pt9 1.0 9 1
78 {} {0.910494502606 0.663115317731 0.000712071451593} Pt10 1.0 10 1
78 {} {0.660708643079 0.912964454641 0.000846155743376} Pt11 1.0 11 1
78 {} {0.160906567569 0.663019141714 0.000739807805168} Pt12 1.0 12 1
78 {} {0.660881374531 0.162808672165 0.00108042909506} Pt13 1.0 13 1
78 {} {0.411193048113 0.412724206058 0.000921245745095} Pt14 1.0 14 1
78 {} {0.410940624682 0.162736882099 0.00095140221238} Pt15 1.0 15 1
78 {} {0.160911916343 0.412742237437 0.000736781028778} Pt16 1.0 16 1
78 {} {0.744231536898 0.745930979642 0.0798185603934} Pt17 1.0 17 1
78 {} {0.744553047726 0.495622462704 0.0798878645552} Pt18 1.0 18 1
78 {} {0.494661124184 0.745967911138 0.0798146359518} Pt19 1.0 19 1
78 {} {-0.00576741995721 0.495778461223 0.0795454720669} Pt20 1.0 20 1
78 {} {0.494643747045 -0.00423521004275 0.0799930286121} Pt21 1.0 21 1
78 {} {0.244845908587 0.245790755645 0.0799394422799} Pt22 1.0 22 1
78 {} {0.244612532264 -0.00383427579443 0.079657095176} Pt23 1.0 23 1
78 {} {-0.00531698763342 0.245691728646 0.0800549684546} Pt24 1.0 24 1
78 {} {0.494887684845 0.495440034312 0.0797457250661} Pt25 1.0 25 1
78 {} {0.244374654729 0.745827825891 0.0796806465873} Pt26 1.0 26 1
78 {} {0.244480883313 0.495554320993 0.0793172815948} Pt27 1.0 27 1
78 {} {-0.00568610416898 0.745817399919 0.0797330920093} Pt28 1.0 28 1
78 {} {0.744655956093 0.24552525009 0.0800711299321} Pt29 1.0 29 1
78 {} {0.744253131898 -0.00408058540497 0.0801289865547} Pt30 1.0 30 1
78 {} {0.49481950519 0.245582239199 0.0800111689563} Pt31 1.0 31 1
78 {} {-0.00549034827936 -0.00441678927557 0.080376931621} Pt32 1.0 32 1
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78 {} {0.0774463404752 0.328174391336 0.157434081763} Pt35 1.0 35 1
78 {} {0.827598942627 0.57834200924 0.157405031329} Pt36 1.0 36 1
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78 {} {0.911086508152 0.911651076915 0.237362213615} Pt54 1.0 54 1
78 {} {0.909077547071 0.662614351321 0.235457793374} Pt55 1.0 55 1
78 {} {0.661047465549 0.911736929845 0.237188265007} Pt56 1.0 56 1
78 {} {0.161198667476 0.160973612312 0.237114856408} Pt57 1.0 57 1
78 {} {0.91114362215 0.411494364038 0.237065419516} Pt58 1.0 58 1
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78 {} {0.661563751993 0.661976997991 0.23718084448} Pt64 1.0 64 1
1 {} {0.534743461386 0.4218899085 0.33137995213} H1 1.0 65 1
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1 {} {0.24929943735 0.501237629811 0.328465840343} H3 1.0 67 1
1 {} {0.106850727287 0.64103987953 0.327171131294} H4 1.0 68 1
8 {} {0.44469705596 0.503859655463 0.318729316619} O1 1.0 69 1
8 {} {0.152903613993 0.543377855539 0.318037283573} O2 1.0 70 1
8 {} {0.587817628808 0.34041202443 0.375448961627} O3 1.0 71 1
8 {} {0.349967196913 0.456648565026 0.401585082789} O4 1.0 72 1
16 {} {0.468831387824 0.472155188653 0.393337549799} 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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