iterations/neb0_image03_iter39.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 {} {0.468684137657 0.233056530978 0.480206551704} O1 1 1
14 {} {0.331830940241 0.240141395015 0.567940215004} Si1 2 1
14 {} {0.592031522002 0.330662081394 0.434889675534} Si2 3 1
8 {} {0.531413252403 0.474206269741 0.386563001263} O2 4 1
8 {} {0.333318682824 0.375144003479 0.659247864647} O3 5 1
14 {} {0.274240291334 0.519818177636 0.706416105607} Si3 6 1
14 {} {0.526493363432 0.641097729798 0.389005688767} Si4 7 1
1 {} {0.327755124313 0.121552696395 0.656548274428} H1 8 1
1 {} {0.214978985555 0.240692457795 0.476841160582} H2 9 1
1 {} {0.660848828548 0.258723306728 0.326786973731} H3 10 1
1 {} {0.685791745228 0.343775002224 0.548058417056} H4 11 1
1 {} {0.12567278731 0.513941786984 0.71931985489} H5 12 1
1 {} {0.340014025006 0.55784204664 0.834922089597} H6 13 1
1 {} {0.389127415856 0.69673331069 0.380013107721} H7 14 1
1 {} {0.598187865919 0.695369159518 0.267788377079} H8 15 1
1 {} {0.581830910736 0.687323156141 0.522543854203} H10 16 1
8 {} {0.31393166026 0.623850777611 0.583300527732} O 17 1
1 {} {0.313934579439 0.718588079044 0.590666245267} 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