iterations/neb0_image02_iter163.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 {} {0.464213562632 0.251246012853 0.489133713414} O1 1 1
14 {} {0.328546232715 0.239633638192 0.580748985566} Si1 2 1
14 {} {0.586461860031 0.34251434479 0.430317393372} Si2 3 1
8 {} {0.529266324925 0.484344924897 0.370640304876} O2 4 1
8 {} {0.319508536139 0.362793012015 0.688611093124} O3 5 1
14 {} {0.252778963641 0.508923923346 0.724793404893} Si3 6 1
14 {} {0.548976056753 0.647763379048 0.363661341474} Si4 7 1
1 {} {0.336119529778 0.111792285332 0.65600270529} H1 8 1
1 {} {0.210905034636 0.242714427485 0.490190425053} H2 9 1
1 {} {0.649115895652 0.266430230138 0.319471142426} H3 10 1
1 {} {0.684580928092 0.371572210888 0.53882534495} H4 11 1
1 {} {0.106592211176 0.491821036849 0.74114271201} H5 12 1
1 {} {0.319966514022 0.557280778853 0.848681194408} H6 13 1
1 {} {0.420115235083 0.710350653981 0.323293719734} H7 14 1
1 {} {0.65593209227 0.682620452908 0.26560047819} H8 15 1
1 {} {0.588614472234 0.701319679958 0.497766765478} H10 16 1
8 {} {0.26798367328 0.617779520697 0.601122523257} O 17 1
1 {} {0.340408962521 0.681617420253 0.601054897686} 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