iterations/neb0_image01_iter135.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.466944696312 0.246414252541 0.474863523782} O1 1 1
14 {} {0.327736592565 0.250112200514 0.562167884777} Si1 2 1
14 {} {0.598544448046 0.333194419869 0.429026108581} Si2 3 1
8 {} {0.55417869939 0.475945276722 0.36155422189} O2 4 1
8 {} {0.329359395311 0.379026304087 0.663370000965} O3 5 1
14 {} {0.26058704423 0.514351144724 0.727205508756} Si3 6 1
14 {} {0.533448616821 0.638853931047 0.36947386322} Si4 7 1
1 {} {0.321882367718 0.125623867679 0.643322231661} H1 8 1
1 {} {0.212342035216 0.259848992272 0.468460127565} H2 9 1
1 {} {0.669761110038 0.253561772344 0.325766727918} H3 10 1
1 {} {0.68327844789 0.360574471876 0.548585840982} H4 11 1
1 {} {0.115259748662 0.491647033367 0.748897336316} H5 12 1
1 {} {0.334954397223 0.542031532802 0.853129749555} H6 13 1
1 {} {0.392433978304 0.672718939241 0.335116356233} H7 14 1
1 {} {0.626648939756 0.705296617973 0.274284749482} H8 15 1
1 {} {0.562867686867 0.688675512361 0.508073267917} H10 16 1
8 {} {0.267779417095 0.643690851824 0.624663185484} O 17 1
1 {} {0.352078450958 0.690950829028 0.61309728131} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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