iterations/neb0_image05_iter179.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 {} {0.473821675914 0.238162420137 0.487065155528} O1 1 1
14 {} {0.328982536516 0.225882421583 0.56436976054} Si1 2 1
14 {} {0.597670082391 0.342901551689 0.464365535397} Si2 3 1
8 {} {0.544887510233 0.496315013003 0.490062071428} O2 4 1
8 {} {0.291236264933 0.362430279091 0.644931154211} O3 5 1
14 {} {0.252404121088 0.520852030268 0.663874697047} Si3 6 1
14 {} {0.557117339388 0.652009585914 0.438416324465} Si4 7 1
1 {} {0.339137449075 0.115049517055 0.663962721191} H1 8 1
1 {} {0.225181539141 0.200928520544 0.460144324306} H2 9 1
1 {} {0.645625477409 0.331373218234 0.324054995777} H3 10 1
1 {} {0.704585890543 0.313605730218 0.563589576384} H4 11 1
1 {} {0.134397991356 0.524700422994 0.754405836017} H5 12 1
1 {} {0.368385120001 0.594229953989 0.722029052827} H6 13 1
1 {} {0.46064090876 0.724114755289 0.526194030241} H7 14 1
1 {} {0.517171883679 0.667170171469 0.295445712454} H8 15 1
1 {} {0.695690961359 0.705163396393 0.454424792277} H10 16 1
8 {} {0.209772122114 0.590454222071 0.519364056037} O 17 1
1 {} {0.263377137911 0.667174734336 0.494358336668} 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