iterations/neb0_image03_iter22.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 {} {0.469572656621 0.231817887985 0.479200039703} O1 1 1
14 {} {0.331258735106 0.240743892508 0.567676600931} Si1 2 1
14 {} {0.597114961685 0.328427635291 0.433694102265} Si2 3 1
8 {} {0.543406309112 0.477124198613 0.381731092615} O2 4 1
8 {} {0.33170135556 0.377409869989 0.661438945083} O3 5 1
14 {} {0.274720829211 0.522133240426 0.708142767311} Si3 6 1
14 {} {0.517566061205 0.642713134506 0.389105408957} Si4 7 1
1 {} {0.325832680563 0.118362947476 0.654703152676} H1 8 1
1 {} {0.214451824742 0.243320097496 0.473658305074} H2 9 1
1 {} {0.667903902191 0.244894435859 0.32875512588} H3 10 1
1 {} {0.690376715286 0.336432819667 0.55326794889} H4 11 1
1 {} {0.127685807892 0.506462311953 0.720179394626} H5 12 1
1 {} {0.341928942292 0.548986031539 0.838505793144} H6 13 1
1 {} {0.387047035806 0.716051459414 0.372698383501} H7 14 1
1 {} {0.587491915653 0.696476138669 0.272094664511} H8 15 1
1 {} {0.573865039484 0.680844105774 0.51966100864} H10 16 1
8 {} {0.308264180744 0.628169177468 0.591153338943} O 17 1
1 {} {0.319897177941 0.732148583611 0.585391916197} 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