iterations/neb0_image03_iter146.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 {} {0.461764351805 0.254019743644 0.491340878972} O1 1 1
14 {} {0.326172219158 0.234527856101 0.581565364399} Si1 2 1
14 {} {0.582134441175 0.347210626749 0.431645949026} Si2 3 1
8 {} {0.524922539017 0.490712481192 0.378523375465} O2 4 1
8 {} {0.312695457534 0.350615271576 0.69734710564} O3 5 1
14 {} {0.265057788966 0.506956565787 0.724043153162} Si3 6 1
14 {} {0.553007568404 0.652334708758 0.370505662878} Si4 7 1
1 {} {0.335495822997 0.102390217619 0.65009866939} H1 8 1
1 {} {0.207922839792 0.239866353184 0.490116437249} H2 9 1
1 {} {0.643854868855 0.272703290243 0.318998701818} H3 10 1
1 {} {0.682246338473 0.372528519688 0.538602253166} H4 11 1
1 {} {0.116192652768 0.518012858423 0.724894591068} H5 12 1
1 {} {0.323751998761 0.543080086 0.854506179662} H6 13 1
1 {} {0.422603913859 0.715754576155 0.334885234038} H7 14 1
1 {} {0.652648786447 0.679590063073 0.263851494545} H8 15 1
1 {} {0.605820540476 0.709347890327 0.497677464656} H10 16 1
8 {} {0.325423009668 0.605472215191 0.605633558032} O 17 1
1 {} {0.268371048921 0.677394713933 0.576821760589} 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