./iterations/neb0_image05_iter13.sci output for 564: 4940072_SO2_t_3991047

Status: running

#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 {} {0.407967092465 0.910895190798 0.00214970050145} Pt2 1.0 2 1
78 {} {0.408046370611 0.66083980381 0.00223741661029} Pt3 1.0 3 1
78 {} {0.157989746712 0.910915569268 0.00223479656253} Pt4 1.0 4 1
78 {} {0.907927168434 0.410776792849 0.0021495274294} Pt5 1.0 5 1
78 {} {0.907943057396 0.160933681739 0.00212483410445} Pt6 1.0 6 1
78 {} {0.658108620348 0.410796467667 0.00215913398489} Pt7 1.0 7 1
78 {} {0.157924604256 0.160845034675 0.00211031571407} Pt8 1.0 8 1
78 {} {0.907931852411 0.910910924231 0.0022322823896} Pt9 1.0 9 1
78 {} {0.907899992026 0.660829862241 0.00221609598991} Pt10 1.0 10 1
78 {} {0.657924316796 0.910830485357 0.00221276075908} Pt11 1.0 11 1
78 {} {0.157994067598 0.660855652923 0.00217877248215} Pt12 1.0 12 1
78 {} {0.658035414809 0.16084299655 0.00215511611987} Pt13 1.0 13 1
78 {} {0.408071548369 0.41078981504 0.00224485826054} Pt14 1.0 14 1
78 {} {0.407959649692 0.160805645471 0.00222220096973} Pt15 1.0 15 1
78 {} {0.15796694597 0.410736306069 0.00221934563926} Pt16 1.0 16 1
78 {} {0.74131742063 0.744123032119 0.0809474631615} Pt17 1.0 17 1
78 {} {0.741367996653 0.49402429263 0.0809456850367} Pt18 1.0 18 1
78 {} {0.491163064051 0.744335259769 0.0809133003528} Pt19 1.0 19 1
78 {} {-0.00841030178743 0.494187833672 0.0809496339205} Pt20 1.0 20 1
78 {} {0.491309312104 -0.00593546715855 0.0809825730128} Pt21 1.0 21 1
78 {} {0.24150177734 0.244179074371 0.0809838994503} Pt22 1.0 22 1
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78 {} {-0.008541524118 0.24403306329 0.0808815202652} Pt24 1.0 24 1
78 {} {0.490853157794 0.494284287431 0.0811018934788} Pt25 1.0 25 1
78 {} {0.241232475452 0.743719467882 0.0811722260376} Pt26 1.0 26 1
78 {} {0.241212974306 0.494233066433 0.0811887008159} Pt27 1.0 27 1
78 {} {-0.00827785396782 0.743751633492 0.0811147240628} Pt28 1.0 28 1
78 {} {0.741245985827 0.24413859941 0.080965056117} Pt29 1.0 29 1
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78 {} {0.906670298318 0.910922633053 0.237276279373} Pt54 1.0 54 1
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78 {} {0.657906481438 0.909359752094 0.237538841399} Pt56 1.0 56 1
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78 {} {0.908235794604 0.408771712236 0.237517061577} Pt58 1.0 58 1
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78 {} {0.658531330952 0.658987183174 0.237650559347} Pt64 1.0 64 1
1 {} {0.623790086102 0.338345548521 0.319073831506} H1 1.0 65 1
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1 {} {0.145225873363 0.695101875911 0.325279868407} H4 1.0 68 1
8 {} {0.45913647041 0.594298866753 0.348344750024} O1 1.0 69 1
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8 {} {0.633203972902 0.339661595542 0.351101624594} O3 1.0 71 1
8 {} {0.365441134013 0.434185483112 0.352343956734} O4 1.0 72 1
16 {} {0.474470115556 0.457128433693 0.371325011091} 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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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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