iterations/neb0_image09_iter69.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.472471373872 0.212892971723 0.494651744389} O1 1 1
14 {} {0.336157384876 0.216366967053 0.58655690243} Si1 2 1
14 {} {0.603036062438 0.298834376425 0.445091504719} Si2 3 1
8 {} {0.559803966749 0.45168958939 0.402104377789} O2 4 1
8 {} {0.328959468109 0.354870991506 0.674626793138} O3 5 1
14 {} {0.296544517648 0.516263274926 0.669449687304} Si3 6 1
14 {} {0.506549638655 0.599014177163 0.451195561687} Si4 7 1
1 {} {0.34007339801 0.1024966294 0.681538827918} H1 8 1
1 {} {0.218405742825 0.209053074478 0.496045170316} H2 9 1
1 {} {0.65883511468 0.232176976165 0.324796088806} H3 10 1
1 {} {0.701819994307 0.306483798441 0.55649890126} H4 11 1
1 {} {0.150299368326 0.538231500066 0.655452055506} H5 12 1
1 {} {0.351312353311 0.576669567617 0.793778269874} H6 13 1
1 {} {0.323541066033 0.877978683514 0.413498374434} H7 14 1
1 {} {0.475915110856 0.678376077118 0.329483108918} H8 15 1
1 {} {0.61079369651 0.663662584018 0.536046360285} H10 16 1
8 {} {0.36831792663 0.585267383841 0.538307927756} O 17 1
1 {} {0.307249982194 0.852189317245 0.481936322902} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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