iterations/neb0_image02_iter225.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 {} {0.460350977144 0.259924776535 0.491033375424} O1 1 1
14 {} {0.327287795609 0.239422523779 0.584681382383} Si1 2 1
14 {} {0.583943193484 0.347394468147 0.428871929269} Si2 3 1
8 {} {0.529662630174 0.489655716971 0.367607623872} O2 4 1
8 {} {0.314762015617 0.357668912293 0.697679876571} O3 5 1
14 {} {0.246834424313 0.504686917105 0.729637708466} Si3 6 1
14 {} {0.557700036618 0.651796808164 0.358506322748} Si4 7 1
1 {} {0.342069985658 0.109582450476 0.655878142062} H1 8 1
1 {} {0.207724900813 0.241044107993 0.495600830198} H2 9 1
1 {} {0.643240359624 0.268046244194 0.318216445897} H3 10 1
1 {} {0.683401196399 0.377025081282 0.536059788822} H4 11 1
1 {} {0.100102165377 0.488943845448 0.745203334491} H5 12 1
1 {} {0.313503232046 0.554111560314 0.853207543453} H6 13 1
1 {} {0.432639968896 0.718027095559 0.313240998793} H7 14 1
1 {} {0.668328253651 0.680826177439 0.262588837353} H8 15 1
1 {} {0.594746114878 0.705592901344 0.493416006237} H10 16 1
8 {} {0.26347597777 0.610164861982 0.603525520985} O 17 1
1 {} {0.340312975075 0.668603580347 0.596102372677} 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