iterations/neb0_image03_iter155.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 {} {0.459616237867 0.257626393443 0.492851041447} O1 1 1
14 {} {0.325222302007 0.234822022204 0.583084520022} Si1 2 1
14 {} {0.582055498647 0.347759754833 0.432616692989} Si2 3 1
8 {} {0.525580745846 0.490896787631 0.375684170064} O2 4 1
8 {} {0.310402953893 0.349379682649 0.698334639567} O3 5 1
14 {} {0.263576045843 0.505261989826 0.727728150235} Si3 6 1
14 {} {0.555611696646 0.653326412357 0.367472077889} Si4 7 1
1 {} {0.337122116131 0.102031253519 0.648782232376} H1 8 1
1 {} {0.208136447147 0.23976447196 0.491701790318} H2 9 1
1 {} {0.64147465958 0.27390295983 0.319336077137} H3 10 1
1 {} {0.683071134167 0.3741842057 0.537963953283} H4 11 1
1 {} {0.114830903699 0.518000833032 0.725086705853} H5 12 1
1 {} {0.322228249062 0.540423696217 0.85971214364} H6 13 1
1 {} {0.42546919887 0.719914196964 0.330403621895} H7 14 1
1 {} {0.659018392289 0.680586261482 0.260520501638} H8 15 1
1 {} {0.608731563044 0.710143511759 0.497146015909} H10 16 1
8 {} {0.324806571384 0.604974245363 0.611365862733} O 17 1
1 {} {0.263131479649 0.669519372692 0.57126761142} 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