iterations/neb0_image01_iter24.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 {} {0.664199870493 0.665290851482 -0.000106893268009} Pt1 1.0 1 1
78 {} {0.414431200946 0.915029938982 -0.000171150247137} Pt2 1.0 2 1
78 {} {0.41439361047 0.66528479927 -6.55271283278e-05} Pt3 1.0 3 1
78 {} {0.164330892195 0.915240114218 -0.000259612015878} Pt4 1.0 4 1
78 {} {0.914425361998 0.415050731834 -2.77452494643e-06} Pt5 1.0 5 1
78 {} {0.914305868315 0.165190092178 -0.000192864358845} Pt6 1.0 6 1
78 {} {0.66442788638 0.415097409636 -0.000222233261361} Pt7 1.0 7 1
78 {} {0.164251683861 0.165290228739 -2.35127168644e-05} Pt8 1.0 8 1
78 {} {0.914255061269 0.915333483257 -0.000155934953887} Pt9 1.0 9 1
78 {} {0.914217592071 0.665277550792 -5.07800806422e-05} Pt10 1.0 10 1
78 {} {0.664344261294 0.915177312248 -0.000197895785893} Pt11 1.0 11 1
78 {} {0.164358690748 0.665268726829 -1.92698514405e-05} Pt12 1.0 12 1
78 {} {0.664533827561 0.165067934795 -0.000178827684928} Pt13 1.0 13 1
78 {} {0.414438256114 0.415139645245 -2.87446458414e-05} Pt14 1.0 14 1
78 {} {0.414424649259 0.165071552827 -2.92718275349e-05} Pt15 1.0 15 1
78 {} {0.164317089163 0.41514460364 -0.000106775599847} Pt16 1.0 16 1
78 {} {0.747858938365 0.748125929943 0.0790040564936} Pt17 1.0 17 1
78 {} {0.747957772056 0.498348980458 0.078950042198} Pt18 1.0 18 1
78 {} {0.497830084108 0.748305225266 0.0791889917845} Pt19 1.0 19 1
78 {} {-0.00165440119501 0.498024217232 0.0793708662492} Pt20 1.0 20 1
78 {} {0.497635900939 -0.00165348254061 0.0789877478155} Pt21 1.0 21 1
78 {} {0.247526019886 0.248907728482 0.079410484208} Pt22 1.0 22 1
78 {} {0.247889136405 -0.00145256718545 0.0788782439229} Pt23 1.0 23 1
78 {} {-0.00147432410414 0.248977349133 0.0793865463012} Pt24 1.0 24 1
78 {} {0.497711490034 0.498429924926 0.0789767981621} Pt25 1.0 25 1
78 {} {0.247902932918 0.748318937283 0.0790367774697} Pt26 1.0 26 1
78 {} {0.247632925719 0.498157509592 0.0792010407653} Pt27 1.0 27 1
78 {} {-0.00195466479787 0.747789184929 0.0789737123037} Pt28 1.0 28 1
78 {} {0.747984053976 0.248349894105 0.0790166668134} Pt29 1.0 29 1
78 {} {0.74772934589 -0.00150584115247 0.0789936586072} Pt30 1.0 30 1
78 {} {0.497048621435 0.248669760932 0.0790514874365} Pt31 1.0 31 1
78 {} {-0.00213495164036 -0.00145195414482 0.0789149483377} Pt32 1.0 32 1
78 {} {0.330648282864 0.331467496724 0.157064903669} Pt33 1.0 33 1
78 {} {0.0815088230928 0.581348276129 0.15689511581} Pt34 1.0 34 1
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78 {} {0.831251840553 0.581058678424 0.156689843746} Pt36 1.0 36 1
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78 {} {0.581601623143 0.831284732615 0.156626920306} Pt38 1.0 38 1
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78 {} {0.331205021386 0.831285359374 0.156653452153} Pt45 1.0 45 1
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78 {} {0.831484544196 0.0813457693937 0.156763787415} Pt48 1.0 48 1
78 {} {0.416952827979 0.413307727829 0.233693020874} Pt49 1.0 49 1
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78 {} {0.165070083244 0.66697486247 0.234630231692} Pt53 1.0 53 1
78 {} {0.914984541195 0.914275105331 0.235676443262} Pt54 1.0 54 1
78 {} {0.913037313303 0.665671615832 0.235041947271} Pt55 1.0 55 1
78 {} {0.665240442311 0.913861775617 0.235571897005} Pt56 1.0 56 1
78 {} {0.165532360335 0.162266732367 0.235634971546} Pt57 1.0 57 1
78 {} {0.913679748345 0.413974836886 0.235638573036} Pt58 1.0 58 1
78 {} {0.915123632624 0.163766913535 0.235663392207} Pt59 1.0 59 1
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78 {} {0.415793248859 0.664179043012 0.236275491934} Pt62 1.0 62 1
78 {} {0.165410085788 0.913793317812 0.235560042001} Pt63 1.0 63 1
78 {} {0.664706648963 0.663880132984 0.235684137578} Pt64 1.0 64 1
1 {} {0.50030788186 0.370012930869 0.324377371377} H1 1.0 65 1
1 {} {0.419013772913 0.529106731823 0.315935766399} H2 1.0 66 1
1 {} {0.256093143638 0.455253266219 0.322192028453} H3 1.0 67 1
1 {} {0.0938476904762 0.561834628561 0.320627046364} H4 1.0 68 1
8 {} {0.404920218508 0.446086441902 0.323977424572} O1 1.0 69 1
8 {} {0.162147050282 0.462764511552 0.316854079109} O2 1.0 70 1
8 {} {0.558793717404 0.451784256147 0.399532281216} O3 1.0 71 1
8 {} {0.305176221269 0.575664217391 0.410792323336} O4 1.0 72 1
16 {} {0.433350630911 0.441126037657 0.411057308866} 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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