iterations/neb0_image04_iter231.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.46493789963 0.260393899757 0.489888609105} O1 1 1
14 {} {0.325307014125 0.228968721833 0.569523235416} Si1 2 1
14 {} {0.59473461185 0.349357401961 0.446958400343} Si2 3 1
8 {} {0.552240434062 0.504802377179 0.424552461742} O2 4 1
8 {} {0.287684444187 0.346781543257 0.677976193193} O3 5 1
14 {} {0.245033872618 0.503555135961 0.703171183253} Si3 6 1
14 {} {0.576255008431 0.665805733616 0.399966638589} Si4 7 1
1 {} {0.342976126692 0.102250733788 0.646125204698} H1 8 1
1 {} {0.217377142123 0.214806512009 0.467590627424} H2 9 1
1 {} {0.646456767413 0.292381838051 0.321009805567} H3 10 1
1 {} {0.698504081064 0.343717347651 0.552396178806} H4 11 1
1 {} {0.104541535605 0.514376362039 0.753317699587} H5 12 1
1 {} {0.345439033862 0.558723411429 0.799668801474} H6 13 1
1 {} {0.448657927522 0.735736426115 0.430543397116} H7 14 1
1 {} {0.616091079722 0.69092056535 0.258125615904} H8 15 1
1 {} {0.687515673854 0.716319485071 0.486676699659} H10 16 1
8 {} {0.253834614617 0.580806223422 0.556557164098} O 17 1
1 {} {0.202498713391 0.662814121986 0.547010282316} 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