iterations/neb0_image01_iter213.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.463509806868 0.256958711921 0.478099779741} O1 1 1
14 {} {0.327301338159 0.250666360008 0.568864896534} Si1 2 1
14 {} {0.596680063829 0.337144015809 0.426442030646} Si2 3 1
8 {} {0.55604602618 0.477070294896 0.350702681326} O2 4 1
8 {} {0.323144522622 0.374099035273 0.677366345939} O3 5 1
14 {} {0.254647189774 0.512657653089 0.733200080746} Si3 6 1
14 {} {0.539328871907 0.640541687946 0.36047873606} Si4 7 1
1 {} {0.329182504392 0.122733099868 0.644309099302} H1 8 1
1 {} {0.210126942227 0.259355573611 0.477433674988} H2 9 1
1 {} {0.665388267975 0.250553208234 0.327738192458} H3 10 1
1 {} {0.683687200062 0.368886981574 0.543090731751} H4 11 1
1 {} {0.108250213779 0.494052639904 0.750447400681} H5 12 1
1 {} {0.32369538493 0.542783119238 0.861529214507} H6 13 1
1 {} {0.403850886554 0.678762826179 0.312890897594} H7 14 1
1 {} {0.643624304146 0.707306036209 0.277463918827} H8 15 1
1 {} {0.554513037245 0.685219939627 0.503210744835} H10 16 1
8 {} {0.269452068659 0.637810016843 0.62631512551} O 17 1
1 {} {0.357657281676 0.675916597214 0.611474329927} 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
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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