iterations/neb0_image06_iter3.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.470968956322 0.227051748637 0.48643201499} O1 1 1
14 {} {0.332340013349 0.230741647663 0.577246820817} Si1 2 1
14 {} {0.603546174603 0.306555380302 0.440923688368} Si2 3 1
8 {} {0.563731848236 0.460607633057 0.384635410588} O2 4 1
8 {} {0.330082572097 0.358317926892 0.667182880621} O3 5 1
14 {} {0.279307922597 0.515429125355 0.698900252206} Si3 6 1
14 {} {0.516255265248 0.607938030609 0.421175016394} Si4 7 1
1 {} {0.333287703711 0.114018141732 0.667832182215} H1 8 1
1 {} {0.216655661605 0.228214795232 0.484348330721} H2 9 1
1 {} {0.664736262267 0.234640271336 0.327525389373} H3 10 1
1 {} {0.696625090863 0.322471119339 0.554827805302} H4 11 1
1 {} {0.134161888123 0.514254320391 0.695529324584} H5 12 1
1 {} {0.344237417694 0.556037408576 0.821845189485} H6 13 1
1 {} {0.344937932872 0.817242101042 0.383304411557} H7 14 1
1 {} {0.539429589284 0.68900563525 0.296089006746} H8 15 1
1 {} {0.589726927759 0.674768948522 0.522680731186} H10 16 1
8 {} {0.331777394121 0.614486358679 0.572011524265} O 17 1
1 {} {0.31827751925 0.800737367863 0.528568023063} 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