iterations/neb0_image03_iter15.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.469173573062 0.232996597441 0.478626946976} O1 1 1
14 {} {0.330203875542 0.240318075446 0.566702633091} Si1 2 1
14 {} {0.601222668744 0.322225318639 0.435311356621} Si2 3 1
8 {} {0.553279350035 0.472552661571 0.377585660357} O2 4 1
8 {} {0.332079347729 0.373103644983 0.662244480021} O3 5 1
14 {} {0.274246470808 0.52225549093 0.710108310182} Si3 6 1
14 {} {0.511217933315 0.639081247149 0.389163806049} Si4 7 1
1 {} {0.325154375673 0.118520218041 0.653744903223} H1 8 1
1 {} {0.214115204195 0.245356902747 0.472073736798} H2 9 1
1 {} {0.669896569498 0.242036842612 0.328257690627} H3 10 1
1 {} {0.691210098706 0.336344645565 0.554952738637} H4 11 1
1 {} {0.125476725721 0.502178715219 0.722197794447} H5 12 1
1 {} {0.343325605595 0.545305649723 0.841438243497} H6 13 1
1 {} {0.380908640413 0.72923539088 0.364944412749} H7 14 1
1 {} {0.585403220422 0.697768660166 0.27480083756} H8 15 1
1 {} {0.574679650891 0.681316705786 0.520054611085} H10 16 1
8 {} {0.30691928387 0.639017112941 0.595000774055} O 17 1
1 {} {0.321573539869 0.732904089884 0.583849056698} H14 18 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} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end