iterations/neb0_image03_iter67.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 {} {0.468289439447 0.232317530636 0.480659467603} O1 1 1
14 {} {0.330536633917 0.237492925938 0.569818408968} Si1 2 1
14 {} {0.590607797087 0.331943960622 0.433957426834} Si2 3 1
8 {} {0.530329766898 0.475961957883 0.387305759996} O2 4 1
8 {} {0.328320853704 0.369914683474 0.666943313657} O3 5 1
14 {} {0.272411755174 0.518471422173 0.708353269416} Si3 6 1
14 {} {0.528012181855 0.64106996745 0.389032715135} Si4 7 1
1 {} {0.328028294937 0.119180366038 0.659746208368} H1 8 1
1 {} {0.213118306573 0.240065264149 0.478146630409} H2 9 1
1 {} {0.657852449701 0.268109647754 0.318307933875} H3 10 1
1 {} {0.682647956936 0.35266653879 0.54881635338} H4 11 1
1 {} {0.123670270525 0.514350834619 0.720845297406} H5 12 1
1 {} {0.337910116182 0.560728937484 0.835678009937} H6 13 1
1 {} {0.391121588496 0.695284892403 0.370669559789} H7 14 1
1 {} {0.609530444806 0.689382222291 0.27371611803} H8 15 1
1 {} {0.593312372542 0.69248666904 0.514136904611} H10 16 1
8 {} {0.315811765973 0.617692956254 0.584521225131} O 17 1
1 {} {0.308574118238 0.715397177229 0.59040340182} 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