iterations/neb0_image01_iter99.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 {} {0.467395752929 0.242466846879 0.473330666749} O1 1 1
14 {} {0.328051197608 0.249428533213 0.560184969906} Si1 2 1
14 {} {0.598260735645 0.33201108429 0.430230212251} Si2 3 1
8 {} {0.552204274832 0.475553666609 0.36598370084} O2 4 1
8 {} {0.331683958656 0.380013983442 0.659722596945} O3 5 1
14 {} {0.262705659168 0.514880526828 0.723904766894} Si3 6 1
14 {} {0.531423339601 0.638495094032 0.372616542728} Si4 7 1
1 {} {0.320044002062 0.126001782109 0.642805133435} H1 8 1
1 {} {0.213405926656 0.259480843683 0.465544165} H2 9 1
1 {} {0.671106891158 0.255906624893 0.325660677858} H3 10 1
1 {} {0.683072314378 0.356451468738 0.550402288912} H4 11 1
1 {} {0.118102882509 0.489538316336 0.747692252092} H5 12 1
1 {} {0.338762482439 0.546190991215 0.848071697247} H6 13 1
1 {} {0.389175860826 0.671563988207 0.342674897775} H7 14 1
1 {} {0.621035820649 0.703842526294 0.27316751659} H8 15 1
1 {} {0.564687678648 0.689697907024 0.509585283059} H10 16 1
8 {} {0.268869488451 0.644415657659 0.621043295789} O 17 1
1 {} {0.350097871946 0.69657810529 0.618437331358} 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