iterations/neb0_image05_iter180.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.473864655759 0.238278697274 0.487030430927} O1 1 1
14 {} {0.328747982162 0.225815484069 0.564523822627} Si1 2 1
14 {} {0.597825913839 0.342779610727 0.464525696178} Si2 3 1
8 {} {0.545539504655 0.496358690898 0.490301752146} O2 4 1
8 {} {0.290764714263 0.362361730107 0.644898821927} O3 5 1
14 {} {0.252283837458 0.521102497842 0.663899151184} Si3 6 1
14 {} {0.557253909407 0.652225114101 0.438193144836} Si4 7 1
1 {} {0.339082819907 0.114569621678 0.663974460537} H1 8 1
1 {} {0.224992662528 0.200821584565 0.460113530059} H2 9 1
1 {} {0.645583229578 0.331396404431 0.323879525895} H3 10 1
1 {} {0.704989608823 0.313496100313 0.5638255516} H4 11 1
1 {} {0.134408967423 0.524465702553 0.754234250723} H5 12 1
1 {} {0.368662251007 0.59439280448 0.721436687361} H6 13 1
1 {} {0.460828007367 0.724712672042 0.526284714825} H7 14 1
1 {} {0.517265700285 0.667225902084 0.295325370842} H8 15 1
1 {} {0.695453245943 0.705004329226 0.454152255995} H10 16 1
8 {} {0.209460886584 0.590290037993 0.519717618463} O 17 1
1 {} {0.263078113784 0.66722096088 0.494741346451} 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