iterations/neb0_image03_iter196.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 {} {0.458542628853 0.263291231373 0.492769987101} O1 1 1
14 {} {0.324087679424 0.236821207863 0.582465374532} Si1 2 1
14 {} {0.582832214904 0.350276038259 0.431041502472} Si2 3 1
8 {} {0.530616393918 0.493665040321 0.371008948244} O2 4 1
8 {} {0.307039976427 0.350366846855 0.699462229549} O3 5 1
14 {} {0.260311835634 0.503792100384 0.733698117336} Si3 6 1
14 {} {0.560359480625 0.656520200804 0.363121982252} Si4 7 1
1 {} {0.339208233704 0.105318144097 0.648889114909} H1 8 1
1 {} {0.206433512975 0.239628756551 0.491608074038} H2 9 1
1 {} {0.640628363501 0.269799440838 0.319291082988} H3 10 1
1 {} {0.683803255262 0.375423940962 0.539147761869} H4 11 1
1 {} {0.111661575627 0.513680485055 0.731660820682} H5 12 1
1 {} {0.3179900845 0.536576061423 0.865892118155} H6 13 1
1 {} {0.433820130273 0.725482495009 0.325879348056} H7 14 1
1 {} {0.662008233547 0.681722058724 0.256484629143} H8 15 1
1 {} {0.609855769777 0.708103736242 0.494220321585} H10 16 1
8 {} {0.322161607548 0.611139937414 0.623471341843} O 17 1
1 {} {0.258725231661 0.650910334261 0.560945012682} 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