iterations/neb0_image02_iter172.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.464053732339 0.252649755144 0.490093597779} O1 1 1
14 {} {0.328473726074 0.239571277522 0.58162901877} Si1 2 1
14 {} {0.58647783214 0.343472483927 0.430104669178} Si2 3 1
8 {} {0.529109186489 0.485369548448 0.370167074162} O2 4 1
8 {} {0.319059742425 0.362038288214 0.690625527264} O3 5 1
14 {} {0.251711123831 0.508187257245 0.725665043452} Si3 6 1
14 {} {0.549767504758 0.648603973563 0.36256999361} Si4 7 1
1 {} {0.337110505155 0.111088914363 0.656394827457} H1 8 1
1 {} {0.20996079595 0.241893276598 0.491036423769} H2 9 1
1 {} {0.647744450005 0.266328091985 0.318882958167} H3 10 1
1 {} {0.684591537889 0.37233847143 0.538895295913} H4 11 1
1 {} {0.105421478278 0.491452014878 0.741358350151} H5 12 1
1 {} {0.318653954025 0.557498445083 0.849088906235} H6 13 1
1 {} {0.422430688988 0.713196434371 0.320675210611} H7 14 1
1 {} {0.657882290641 0.681647754083 0.265178088177} H8 15 1
1 {} {0.589646972031 0.701427057999 0.497041417729} H10 16 1
8 {} {0.267536388695 0.616197326174 0.601581086864} O 17 1
1 {} {0.340454179485 0.679557557862 0.600070662882} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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