iterations/neb0_image02_iter241.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 {} {0.458377246013 0.264127562913 0.49094127066} O1 1 1
14 {} {0.326690998725 0.239284342557 0.585488715229} Si1 2 1
14 {} {0.5832813309 0.349259837229 0.427950631107} Si2 3 1
8 {} {0.53045694268 0.492268917042 0.366183436791} O2 4 1
8 {} {0.312074722911 0.355450282266 0.701259863128} O3 5 1
14 {} {0.244146972271 0.502883695425 0.731662119906} Si3 6 1
14 {} {0.561266376873 0.653840987998 0.356389508092} Si4 7 1
1 {} {0.344668801095 0.109029970829 0.655422067532} H1 8 1
1 {} {0.206023642388 0.239592251244 0.497598410097} H2 9 1
1 {} {0.641709322705 0.268391984898 0.31764445505} H3 10 1
1 {} {0.682852062878 0.378104377455 0.535505896262} H4 11 1
1 {} {0.0971993633887 0.486927716532 0.74757550008} H5 12 1
1 {} {0.311014612819 0.554373095279 0.854546678261} H6 13 1
1 {} {0.4368787403 0.721487939026 0.309988868286} H7 14 1
1 {} {0.673623162316 0.680470221 0.262014262109} H8 15 1
1 {} {0.599477781197 0.707730105324 0.49097153708} H10 16 1
8 {} {0.259664281947 0.60803617846 0.605494317801} O 17 1
1 {} {0.340679915974 0.66125863579 0.594420417873} 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