iterations/neb0_image03_iter21.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.469464244174 0.231671046366 0.479000541069} O1 1 1
14 {} {0.331015554688 0.240942966145 0.567805836262} Si1 2 1
14 {} {0.59815554994 0.327346134848 0.433916182629} Si2 3 1
8 {} {0.545325706868 0.476517737982 0.380877648873} O2 4 1
8 {} {0.331572873615 0.377025908337 0.661870801626} O3 5 1
14 {} {0.274801874792 0.521843023315 0.708218041792} Si3 6 1
14 {} {0.515592066581 0.642745396381 0.388741303557} Si4 7 1
1 {} {0.325701440992 0.11807560606 0.654608437254} H1 8 1
1 {} {0.214209227489 0.243648029369 0.473149764655} H2 9 1
1 {} {0.668465194141 0.243950229025 0.328574848505} H3 10 1
1 {} {0.690737979345 0.336226857122 0.553830698585} H4 11 1
1 {} {0.127234639838 0.505568432437 0.72051898551} H5 12 1
1 {} {0.342311305116 0.548203624933 0.839274019793} H6 13 1
1 {} {0.386310156912 0.718550482013 0.371360140478} H7 14 1
1 {} {0.586907898716 0.696628582771 0.27269178224} H8 15 1
1 {} {0.57401579621 0.68072105507 0.519915254775} H10 16 1
8 {} {0.308041956232 0.63098133988 0.5917432536} O 17 1
1 {} {0.320222666612 0.731871516412 0.584960447015} 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