iterations/neb0_image03_iter108.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 {} {0.466408252729 0.23808014173 0.485705176793} O1 1 1
14 {} {0.328836610688 0.235649132003 0.574820854263} Si1 2 1
14 {} {0.586732217177 0.337997137007 0.434520251841} Si2 3 1
8 {} {0.526334159662 0.48217992008 0.384954270085} O2 4 1
8 {} {0.324094196613 0.363353396546 0.677712204105} O3 5 1
14 {} {0.26983370963 0.51407636801 0.713781257604} Si3 6 1
14 {} {0.53689117178 0.646017026912 0.380363342992} Si4 7 1
1 {} {0.330177782372 0.11104964991 0.656096487261} H1 8 1
1 {} {0.211581413426 0.239173314448 0.482836511233} H2 9 1
1 {} {0.651424188089 0.271127522279 0.318692393702} H3 10 1
1 {} {0.68364361766 0.358013380114 0.546821613602} H4 11 1
1 {} {0.121161375032 0.515056646238 0.723106180285} H5 12 1
1 {} {0.333243406936 0.555593440117 0.841561352065} H6 13 1
1 {} {0.404719461978 0.707779543426 0.355785602237} H7 14 1
1 {} {0.626726776719 0.683182672784 0.26760138151} H8 15 1
1 {} {0.593137063993 0.698688455403 0.507968859685} H10 16 1
8 {} {0.319671090632 0.610839203976 0.589344336753} O 17 1
1 {} {0.295469633575 0.704661022741 0.589385890188} 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