iterations/neb0_image02_iter37.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.411823571062 0.913460625282 0.000515558477246} Pt2 1.0 2 1
78 {} {0.411872536981 0.66364790552 0.000797948411514} Pt3 1.0 3 1
78 {} {0.16180063502 0.913560841914 0.000643389560427} Pt4 1.0 4 1
78 {} {0.911979360397 0.413354708683 0.000786593554361} Pt5 1.0 5 1
78 {} {0.911971376968 0.163446763847 0.000834474787213} Pt6 1.0 6 1
78 {} {0.661886111276 0.41352944958 0.000700286050053} Pt7 1.0 7 1
78 {} {0.16179687423 0.163732138261 0.000737278135859} Pt8 1.0 8 1
78 {} {0.911803828415 0.913576271649 0.000786923023725} Pt9 1.0 9 1
78 {} {0.911636103955 0.663546539527 0.000712360903228} Pt10 1.0 10 1
78 {} {0.661799250742 0.913441717197 0.000673985479894} Pt11 1.0 11 1
78 {} {0.161833906803 0.663605520517 0.000769558009927} Pt12 1.0 12 1
78 {} {0.661968914765 0.16334087972 0.000776245706684} Pt13 1.0 13 1
78 {} {0.411926706494 0.413443102652 0.000741550226835} Pt14 1.0 14 1
78 {} {0.411778941312 0.163400283352 0.00082082331506} Pt15 1.0 15 1
78 {} {0.16181223619 0.413392024337 0.000775572824477} Pt16 1.0 16 1
78 {} {0.745246656803 0.746486293571 0.0796459913548} Pt17 1.0 17 1
78 {} {0.74533552804 0.496556551051 0.0796474859161} Pt18 1.0 18 1
78 {} {0.495341790445 0.746650855725 0.0797760740355} Pt19 1.0 19 1
78 {} {-0.00439584719273 0.496420466373 0.0797779250022} Pt20 1.0 20 1
78 {} {0.495294431405 -0.00342781263032 0.079659948728} Pt21 1.0 21 1
78 {} {0.245571649619 0.247039126681 0.0800981175535} Pt22 1.0 22 1
78 {} {0.245423910577 -0.00317269401795 0.0794840626834} Pt23 1.0 23 1
78 {} {-0.00405603601855 0.246944039014 0.0799731654313} Pt24 1.0 24 1
78 {} {0.495381027208 0.496495476172 0.07968557126} Pt25 1.0 25 1
78 {} {0.24550653708 0.746513813902 0.0796520295223} Pt26 1.0 26 1
78 {} {0.245448569133 0.496456956896 0.0796216815011} Pt27 1.0 27 1
78 {} {-0.00464040390147 0.746302075592 0.0795697259168} Pt28 1.0 28 1
78 {} {0.745346774648 0.24668175003 0.0797347255634} Pt29 1.0 29 1
78 {} {0.745111366044 -0.00327207122907 0.0797601584724} Pt30 1.0 30 1
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78 {} {0.162743752134 0.161365524137 0.236674352596} Pt57 1.0 57 1
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78 {} {0.662236981537 0.662130522158 0.236667479349} Pt64 1.0 64 1
1 {} {0.531520688302 0.388309679448 0.318032283122} H1 1.0 65 1
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1 {} {0.255906724094 0.486370364372 0.323911088661} H3 1.0 67 1
1 {} {0.107961873185 0.61568826048 0.322320964034} H4 1.0 68 1
8 {} {0.436311723134 0.464154535656 0.315075104625} O1 1.0 69 1
8 {} {0.157587033995 0.513956832422 0.318697951423} O2 1.0 70 1
8 {} {0.585302682453 0.417873914016 0.388180498122} O3 1.0 71 1
8 {} {0.321883272332 0.543553124592 0.40017910405} O4 1.0 72 1
16 {} {0.457238368474 0.42110372961 0.401244965668} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@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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