iterations/neb0_image01_iter187.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 {} {0.464727253812 0.254813892414 0.47709869195} O1 1 1
14 {} {0.327256756631 0.25114127034 0.566785280139} Si1 2 1
14 {} {0.597770415647 0.336138343714 0.426931297376} Si2 3 1
8 {} {0.556611550072 0.476733984624 0.35250122727} O2 4 1
8 {} {0.32504443327 0.37643297116 0.673058159085} O3 5 1
14 {} {0.25592913833 0.513122472107 0.732968091918} Si3 6 1
14 {} {0.537751303961 0.640076124408 0.362276500808} Si4 7 1
1 {} {0.327015615954 0.124208699731 0.644185911681} H1 8 1
1 {} {0.210356429481 0.25949604859 0.474621999599} H2 9 1
1 {} {0.666729413228 0.250169715346 0.327362772752} H3 10 1
1 {} {0.684164328089 0.367149991778 0.544638036023} H4 11 1
1 {} {0.10953633856 0.494155667057 0.751006066846} H5 12 1
1 {} {0.326318030137 0.540877350552 0.861336809258} H6 13 1
1 {} {0.40060345246 0.677493245108 0.318208688742} H7 14 1
1 {} {0.639227623185 0.707295248088 0.27631310176} H8 15 1
1 {} {0.556833510574 0.685175738828 0.504348975714} H10 16 1
8 {} {0.268250196276 0.640306201352 0.628075787013} O 17 1
1 {} {0.355960134851 0.677730876818 0.609340500268} 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