iterations/neb0_image02_iter44.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

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	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.467497882403 0.23697982889 0.475318917623} O1 1 1
14 {} {0.32931014477 0.245164626875 0.562711621268} Si1 2 1
14 {} {0.595352903605 0.330898460232 0.432259471091} Si2 3 1
8 {} {0.543628379393 0.474885598616 0.374358386419} O2 4 1
8 {} {0.334437091579 0.377323834109 0.659847492097} O3 5 1
14 {} {0.2683723641 0.51715422135 0.715089232911} Si3 6 1
14 {} {0.529938824795 0.638924387086 0.37969167777} Si4 7 1
1 {} {0.322629863821 0.123319517751 0.6467258877} H1 8 1
1 {} {0.214071662569 0.252829330661 0.469460381537} H2 9 1
1 {} {0.667430812 0.258053078916 0.325030114699} H3 10 1
1 {} {0.684069599279 0.352121403664 0.550362779237} H4 11 1
1 {} {0.122521837168 0.499115654928 0.737222722425} H5 12 1
1 {} {0.340868100177 0.550597210072 0.841189022178} H6 13 1
1 {} {0.386681799656 0.676819765405 0.358537418683} H7 14 1
1 {} {0.612952748265 0.700318938013 0.271799974054} H8 15 1
1 {} {0.571879102661 0.689438933517 0.514402485983} H10 16 1
8 {} {0.280664135976 0.634152741159 0.602371894485} O 17 1
1 {} {0.337778897164 0.714420423469 0.614678506485} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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