./iterations/neb0_image01_iter217.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 {} {0.46371561206 0.256559106446 0.477950400565} O1 1 1
14 {} {0.327250256053 0.250735867548 0.568612936734} Si1 2 1
14 {} {0.596974782326 0.337030382125 0.426486021568} Si2 3 1
8 {} {0.556099369708 0.477049441536 0.351128343671} O2 4 1
8 {} {0.323540628366 0.374012107447 0.676589352038} O3 5 1
14 {} {0.254998177794 0.512866991785 0.733117758419} Si3 6 1
14 {} {0.539033532712 0.640462118873 0.360885089253} Si4 7 1
1 {} {0.328818908792 0.122775412902 0.644184754246} H1 8 1
1 {} {0.210073058778 0.25949447236 0.477061833376} H2 9 1
1 {} {0.665619013536 0.25040284809 0.327592072036} H3 10 1
1 {} {0.683713246097 0.368586902637 0.543496766633} H4 11 1
1 {} {0.108612890414 0.494147951075 0.75026478178} H5 12 1
1 {} {0.324286752157 0.542225818021 0.861561564505} H6 13 1
1 {} {0.403189275592 0.678641038006 0.313676872103} H7 14 1
1 {} {0.642849558911 0.707213410659 0.277383543878} H8 15 1
1 {} {0.554848543615 0.685352779909 0.503342247841} H10 16 1
8 {} {0.269334967711 0.638102915961 0.626470391701} O 17 1
1 {} {0.357127339334 0.676858241083 0.611253151979} 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