iterations/neb0_image02_iter197.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 {} {0.462442013601 0.256193863936 0.490984926088} O1 1 1
14 {} {0.328032072875 0.239685395209 0.583394897919} Si1 2 1
14 {} {0.584706534591 0.345904339057 0.429504802079} Si2 3 1
8 {} {0.528978758938 0.487759104667 0.368883670664} O2 4 1
8 {} {0.316816071269 0.359969864878 0.694398097246} O3 5 1
14 {} {0.249103097682 0.506415359922 0.72757996877} Si3 6 1
14 {} {0.554484142874 0.650303287102 0.360450587994} Si4 7 1
1 {} {0.339684813592 0.110606631617 0.65588421486} H1 8 1
1 {} {0.209201109059 0.241318851856 0.494137811142} H2 9 1
1 {} {0.644745239507 0.267384827643 0.318753913484} H3 10 1
1 {} {0.683824976058 0.374929629931 0.537267169105} H4 11 1
1 {} {0.102576394674 0.490262536648 0.743203882227} H5 12 1
1 {} {0.315824411897 0.555236712711 0.851341334428} H6 13 1
1 {} {0.428359388386 0.715634820145 0.316427318835} H7 14 1
1 {} {0.663494357222 0.68105543239 0.263103783685} H8 15 1
1 {} {0.591563894506 0.703373241942 0.495583419408} H10 16 1
8 {} {0.266068194565 0.612564137556 0.602272177443} O 17 1
1 {} {0.340180670177 0.673919927613 0.597886128761} 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