iterations/neb0_image04_iter7.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.469237956133 0.231968239571 0.481620613282} O1 1 1
14 {} {0.330967177347 0.233314079156 0.567429474334} Si1 2 1
14 {} {0.60292740824 0.313678239081 0.438213620012} Si2 3 1
8 {} {0.560270294564 0.464980463954 0.37919106533} O2 4 1
8 {} {0.332089757389 0.367938411362 0.665530858302} O3 5 1
14 {} {0.274466323384 0.519114006871 0.708997933569} Si3 6 1
14 {} {0.513333669555 0.626372875785 0.401775290419} Si4 7 1
1 {} {0.327914607463 0.117520096633 0.658325694431} H1 8 1
1 {} {0.215310841893 0.239992357378 0.476371459836} H2 9 1
1 {} {0.668479921675 0.239185467678 0.327844294717} H3 10 1
1 {} {0.693204766063 0.331771625192 0.555145176658} H4 11 1
1 {} {0.126291523901 0.504631637657 0.714080259687} H5 12 1
1 {} {0.344213965795 0.547944119289 0.836247419203} H6 13 1
1 {} {0.363376822653 0.767358564131 0.368574391482} H7 14 1
1 {} {0.568338842213 0.695408885718 0.281286243424} H8 15 1
1 {} {0.581105165005 0.679885283881 0.522486184251} H10 16 1
8 {} {0.317177040728 0.646652981471 0.583698087089} O 17 1
1 {} {0.321380052604 0.744800627432 0.56423993805} 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