iterations/neb0_image01_iter36.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image01

@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
78 {} {0.664103865514 0.66524107666 -7.28536545609e-05} Pt1 1.0 1 1
78 {} {0.414341693542 0.914989694271 -0.000164048797993} Pt2 1.0 2 1
78 {} {0.414318017208 0.665282085201 -1.88346296191e-05} Pt3 1.0 3 1
78 {} {0.164251526911 0.915194467442 -0.000249933119298} Pt4 1.0 4 1
78 {} {0.914384075778 0.415009222533 7.86046684142e-05} Pt5 1.0 5 1
78 {} {0.914223674549 0.16519658376 -0.000124033307811} Pt6 1.0 6 1
78 {} {0.664366181064 0.415057271768 -0.000190534723299} Pt7 1.0 7 1
78 {} {0.164193206678 0.165313089198 6.88065022443e-05} Pt8 1.0 8 1
78 {} {0.914162556121 0.915296249651 -0.000151684352654} Pt9 1.0 9 1
78 {} {0.914120805685 0.665188323155 -3.45540418075e-06} Pt10 1.0 10 1
78 {} {0.66427285868 0.915125309846 -0.000178315969656} Pt11 1.0 11 1
78 {} {0.164283858051 0.665240867994 1.42098002723e-05} Pt12 1.0 12 1
78 {} {0.66446606301 0.1650324771 -0.000128005437873} Pt13 1.0 13 1
78 {} {0.414338316773 0.41509173024 -1.5405439846e-05} Pt14 1.0 14 1
78 {} {0.414281416963 0.165015544324 4.07727152414e-05} Pt15 1.0 15 1
78 {} {0.164205423383 0.415077375761 -1.58578101772e-05} Pt16 1.0 16 1
78 {} {0.74777527466 0.74807191415 0.0788957881094} Pt17 1.0 17 1
78 {} {0.747859197619 0.498284634702 0.0788686200305} Pt18 1.0 18 1
78 {} {0.497810688425 0.748236693295 0.0790855107583} Pt19 1.0 19 1
78 {} {-0.00176623014438 0.497950754132 0.0792963716538} Pt20 1.0 20 1
78 {} {0.497615512795 -0.00173430162217 0.0788872286826} Pt21 1.0 21 1
78 {} {0.247567104945 0.248797918842 0.079416761621} Pt22 1.0 22 1
78 {} {0.247873681191 -0.00153542372266 0.0787795272641} Pt23 1.0 23 1
78 {} {-0.00150750421723 0.24885898546 0.0793152302271} Pt24 1.0 24 1
78 {} {0.497791122913 0.498261711065 0.0788295180372} Pt25 1.0 25 1
78 {} {0.247871415697 0.74828808071 0.0788867255508} Pt26 1.0 26 1
78 {} {0.24766466209 0.498099380386 0.0790111338707} Pt27 1.0 27 1
78 {} {-0.00214785413748 0.747882328718 0.0787965437683} Pt28 1.0 28 1
78 {} {0.74791675851 0.24834928837 0.0789353201104} Pt29 1.0 29 1
78 {} {0.747608624603 -0.00152505260464 0.078882025935} Pt30 1.0 30 1
78 {} {0.497134638937 0.248485441528 0.0789190919409} Pt31 1.0 31 1
78 {} {-0.00222736454146 -0.0013360710581 0.0787651178398} Pt32 1.0 32 1
78 {} {0.330414316473 0.331502819679 0.157086314058} Pt33 1.0 33 1
78 {} {0.0815083109811 0.581240353776 0.156918042583} Pt34 1.0 34 1
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78 {} {0.581550661786 0.831240298032 0.156608640125} Pt38 1.0 38 1
78 {} {0.331462785956 0.0807569050117 0.156743306702} Pt39 1.0 39 1
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78 {} {0.416594615596 0.413346241993 0.233612560229} Pt49 1.0 49 1
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78 {} {0.665909551716 0.163149533603 0.236096570127} Pt52 1.0 52 1
78 {} {0.164562187138 0.667288587087 0.234608777286} Pt53 1.0 53 1
78 {} {0.914807011804 0.914446209129 0.235804882274} Pt54 1.0 54 1
78 {} {0.91277992003 0.665914752847 0.235181060999} Pt55 1.0 55 1
78 {} {0.66506478883 0.913892701706 0.235725705504} Pt56 1.0 56 1
78 {} {0.165431440406 0.162478381955 0.235894806449} Pt57 1.0 57 1
78 {} {0.91357854936 0.414043963281 0.235872728216} Pt58 1.0 58 1
78 {} {0.915083830444 0.163789249678 0.235828645331} Pt59 1.0 59 1
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78 {} {0.165284926792 0.914043067471 0.235693114594} Pt63 1.0 63 1
78 {} {0.664627787909 0.663964350242 0.235849205293} Pt64 1.0 64 1
1 {} {0.504167381278 0.367127127228 0.323081337681} H1 1.0 65 1
1 {} {0.418046333642 0.528795011531 0.315772859821} H2 1.0 66 1
1 {} {0.253245061013 0.45624670146 0.321557511809} H3 1.0 67 1
1 {} {0.094069620408 0.562191653292 0.320203159647} H4 1.0 68 1
8 {} {0.409473805367 0.44704009103 0.323226314485} O1 1.0 69 1
8 {} {0.161453432188 0.462366376821 0.317373873841} O2 1.0 70 1
8 {} {0.562169293286 0.447562157452 0.400466643872} O3 1.0 71 1
8 {} {0.302565336262 0.575419853409 0.411644397806} O4 1.0 72 1
16 {} {0.43465790459 0.446258937277 0.411297140135} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@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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