iterations/neb0_image01_iter174.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 {} {0.464966622467 0.254058977977 0.476843977652} O1 1 1
14 {} {0.327112505431 0.250989100197 0.566224247674} Si1 2 1
14 {} {0.597965545407 0.335936891375 0.427079329335} Si2 3 1
8 {} {0.556698023375 0.476551746252 0.353082003462} O2 4 1
8 {} {0.325254435953 0.377269465121 0.671845551865} O3 5 1
14 {} {0.256282784248 0.513406377509 0.732598030005} Si3 6 1
14 {} {0.537647651254 0.63972615671 0.362869935018} Si4 7 1
1 {} {0.326393918933 0.124383966714 0.644225201878} H1 8 1
1 {} {0.210492484165 0.259717982813 0.473864404715} H2 9 1
1 {} {0.667104505566 0.250613856249 0.327108693937} H3 10 1
1 {} {0.684223057542 0.36682333934 0.544909798302} H4 11 1
1 {} {0.109966929427 0.493714486339 0.750969093755} H5 12 1
1 {} {0.327255207825 0.540690769795 0.860871776688} H6 13 1
1 {} {0.39952620891 0.676580643473 0.320096836955} H7 14 1
1 {} {0.638196644548 0.707278586037 0.276154217519} H8 15 1
1 {} {0.557615651974 0.685573380997 0.504512232531} H10 16 1
8 {} {0.267847802985 0.641294982044 0.628769414619} O 17 1
1 {} {0.355535963205 0.677907142738 0.609033162089} 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