iterations/neb0_image01_iter122.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

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	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.467296274865 0.244470664284 0.473869967092} O1 1 1
14 {} {0.328143286129 0.249831395643 0.56096378821} Si1 2 1
14 {} {0.598622458366 0.332571903365 0.429763555609} Si2 3 1
8 {} {0.553454958632 0.475810782056 0.363893705365} O2 4 1
8 {} {0.330325850081 0.379496154656 0.661443698209} O3 5 1
14 {} {0.262154066302 0.514723138538 0.725638120592} Si3 6 1
14 {} {0.532197471706 0.638664869221 0.370999757631} Si4 7 1
1 {} {0.320727966887 0.126021478986 0.642927619166} H1 8 1
1 {} {0.213061604151 0.259564075497 0.466961139207} H2 9 1
1 {} {0.670279047536 0.254276888474 0.32610186548} H3 10 1
1 {} {0.683418783717 0.358158253938 0.549664096888} H4 11 1
1 {} {0.117539712714 0.491226614429 0.748051610128} H5 12 1
1 {} {0.336628695303 0.543354785896 0.851332753084} H6 13 1
1 {} {0.39074573201 0.67291860632 0.338767453891} H7 14 1
1 {} {0.623345464597 0.704683903762 0.273542016231} H8 15 1
1 {} {0.563607442213 0.68889100977 0.508791489111} H10 16 1
8 {} {0.268003155151 0.644021099165 0.622824987373} O 17 1
1 {} {0.350534141688 0.693832338863 0.615520362984} 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
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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