iterations/neb0_image05_iter232.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.473670774525 0.25444802264 0.492509475752} O1 1 1
14 {} {0.326174462739 0.228659830796 0.559287387552} Si1 2 1
14 {} {0.606585185326 0.347248830894 0.470513583461} Si2 3 1
8 {} {0.574143115281 0.50359758052 0.511642690722} O2 4 1
8 {} {0.269986556335 0.365597652173 0.630730887285} O3 5 1
14 {} {0.235666828037 0.523207262023 0.659336140704} Si3 6 1
14 {} {0.572603659107 0.65822972221 0.45112167413} Si4 7 1
1 {} {0.337708807654 0.122666947165 0.662456268889} H1 8 1
1 {} {0.231531528684 0.182131182205 0.453904141822} H2 9 1
1 {} {0.647209939925 0.338246627695 0.326934836078} H3 10 1
1 {} {0.713286546331 0.292716519894 0.55961160128} H4 11 1
1 {} {0.137277275386 0.527233906459 0.770450091283} H5 12 1
1 {} {0.363846645357 0.592977120469 0.689619038758} H6 13 1
1 {} {0.50381883768 0.745272751269 0.551461497842} H7 14 1
1 {} {0.4915962415 0.653755152438 0.322803909261} H8 15 1
1 {} {0.712732588526 0.708388539062 0.425411313817} H10 16 1
8 {} {0.17061025902 0.604305140132 0.529584505104} O 17 1
1 {} {0.24163676236 0.623835267806 0.463679154229} 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