iterations/neb0_image06_iter11.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 {} {0.469072976725 0.226870123063 0.484792296089} O1 1 1
14 {} {0.331976352623 0.226851625612 0.572672870991} Si1 2 1
14 {} {0.603762921165 0.309161616071 0.439779393764} Si2 3 1
8 {} {0.560233425145 0.459476401797 0.384621022683} O2 4 1
8 {} {0.330889732606 0.364711307961 0.67216817718} O3 5 1
14 {} {0.284010154516 0.518783459352 0.690369469923} Si3 6 1
14 {} {0.507006060848 0.615433409441 0.425652814737} Si4 7 1
1 {} {0.332119437746 0.112600165814 0.665386458139} H1 8 1
1 {} {0.215569051044 0.230880770649 0.481085600834} H2 9 1
1 {} {0.666168028659 0.23599669368 0.326802928253} H3 10 1
1 {} {0.69637125887 0.325424854863 0.55543367077} H4 11 1
1 {} {0.129171685497 0.512830773372 0.701932724805} H5 12 1
1 {} {0.343954588741 0.554788746439 0.828771654464} H6 13 1
1 {} {0.344525507137 0.804654219782 0.405142573921} H7 14 1
1 {} {0.53963388798 0.689332148983 0.292059599882} H8 15 1
1 {} {0.591636350829 0.67824796762 0.529317471505} H10 16 1
8 {} {0.338099197063 0.618924539595 0.566310243737} O 17 1
1 {} {0.325885529731 0.787549136291 0.508759028325} 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