iterations/neb0_image05_iter45.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.408170565371 0.911310509142 0.00153143552775} Pt2 1.0 2 1
78 {} {0.40821606833 0.661265128285 0.00206379079785} Pt3 1.0 3 1
78 {} {0.158234444268 0.911137765825 0.00209105960243} Pt4 1.0 4 1
78 {} {0.908049991355 0.41106111022 0.00147113330969} Pt5 1.0 5 1
78 {} {0.908199983603 0.161237426541 0.00159989065004} Pt6 1.0 6 1
78 {} {0.658322159684 0.411176263653 0.00171725498027} Pt7 1.0 7 1
78 {} {0.15811167894 0.161231156179 0.00129947609469} Pt8 1.0 8 1
78 {} {0.908319956635 0.911209529279 0.00212370808701} Pt9 1.0 9 1
78 {} {0.908052162982 0.661320542813 0.00175688425878} Pt10 1.0 10 1
78 {} {0.658061298024 0.9112208427 0.00177472569215} Pt11 1.0 11 1
78 {} {0.158299452217 0.661252436371 0.00204476470045} Pt12 1.0 12 1
78 {} {0.658289847004 0.16120532884 0.00167564666324} Pt13 1.0 13 1
78 {} {0.408390445944 0.411218467459 0.0020324005785} Pt14 1.0 14 1
78 {} {0.408255700444 0.16107454733 0.00176095553796} Pt15 1.0 15 1
78 {} {0.158301806907 0.411045595303 0.00169523592446} Pt16 1.0 16 1
78 {} {0.74159614425 0.744132494285 0.0806296421455} Pt17 1.0 17 1
78 {} {0.741476196784 0.493915776671 0.0807257591247} Pt18 1.0 18 1
78 {} {0.491302726603 0.744568382269 0.0807274469694} Pt19 1.0 19 1
78 {} {-0.00836027438831 0.494170857808 0.0803738993998} Pt20 1.0 20 1
78 {} {0.491623552247 -0.00597848442861 0.080793236976} Pt21 1.0 21 1
78 {} {0.241723971549 0.243993749155 0.0805074725635} Pt22 1.0 22 1
78 {} {0.241840270109 -0.00589009225474 0.0805624428637} Pt23 1.0 23 1
78 {} {-0.00835162003438 0.243521832077 0.0804380612078} Pt24 1.0 24 1
78 {} {0.491069043921 0.494571331767 0.0811431899029} Pt25 1.0 25 1
78 {} {0.241358885397 0.743806098667 0.0815988973347} Pt26 1.0 26 1
78 {} {0.241572671619 0.494268315466 0.0810302554429} Pt27 1.0 27 1
78 {} {-0.00785775517195 0.743848020382 0.081263650545} Pt28 1.0 28 1
78 {} {0.74189738826 0.24381443599 0.0807223494418} Pt29 1.0 29 1
78 {} {0.74161491129 -0.00609611790037 0.0808175696206} Pt30 1.0 30 1
78 {} {0.491713675991 0.244013203685 0.080775696318} Pt31 1.0 31 1
78 {} {-0.00761695986871 -0.00716336174972 0.0812341275641} Pt32 1.0 32 1
78 {} {0.325896266587 0.326166409372 0.158339351562} Pt33 1.0 33 1
78 {} {0.0750511579319 0.576120981066 0.158451356848} Pt34 1.0 34 1
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78 {} {0.906986119165 0.910644444918 0.237770115105} Pt54 1.0 54 1
78 {} {0.905708554578 0.659231302969 0.236528645835} Pt55 1.0 55 1
78 {} {0.658045130691 0.909552677714 0.237609296874} Pt56 1.0 56 1
78 {} {0.158695593105 0.158193872774 0.23753467669} Pt57 1.0 57 1
78 {} {0.908028805196 0.40870576985 0.237671604663} Pt58 1.0 58 1
78 {} {0.90858877899 0.159280017683 0.237884510436} Pt59 1.0 59 1
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78 {} {0.658199340648 0.658981069759 0.237769586172} Pt64 1.0 64 1
1 {} {0.624956776537 0.333120787939 0.318072496738} H1 1.0 65 1
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1 {} {0.237009339546 0.537287754108 0.32539505017} H3 1.0 67 1
1 {} {0.136919996918 0.700588039335 0.329027646697} H4 1.0 68 1
8 {} {0.454562446149 0.596279778032 0.346311822515} O1 1.0 69 1
8 {} {0.148824443885 0.617552245587 0.312905226562} O2 1.0 70 1
8 {} {0.627213978062 0.339238619613 0.352104683616} O3 1.0 71 1
8 {} {0.369685074995 0.427058383935 0.354768809663} O4 1.0 72 1
16 {} {0.479045842912 0.457268972296 0.372344660475} 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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