iterations/neb0_image02_iter202.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.461961261698 0.256956415617 0.491097988492} O1 1 1
14 {} {0.328020725285 0.23977271674 0.583777974354} Si1 2 1
14 {} {0.58458838461 0.346148058689 0.429490630152} Si2 3 1
8 {} {0.528907545641 0.487948566812 0.368734253334} O2 4 1
8 {} {0.316526997346 0.359451789168 0.694912910346} O3 5 1
14 {} {0.248609009903 0.506124912106 0.727937686207} Si3 6 1
14 {} {0.555538520341 0.65055001746 0.36003230321} Si4 7 1
1 {} {0.340189843866 0.110331207614 0.655967766501} H1 8 1
1 {} {0.208986486545 0.241133806121 0.494442221254} H2 9 1
1 {} {0.644204524933 0.267825141738 0.318850675294} H3 10 1
1 {} {0.683598923428 0.375277796996 0.536761997276} H4 11 1
1 {} {0.102108477508 0.490079539244 0.7435665029} H5 12 1
1 {} {0.315281012851 0.555234832004 0.851474856148} H6 13 1
1 {} {0.429145817414 0.716109137109 0.315893496986} H7 14 1
1 {} {0.66448929297 0.681060644756 0.262809473487} H8 15 1
1 {} {0.592107374511 0.703759244938 0.495263535168} H10 16 1
8 {} {0.265391253444 0.611716816378 0.602318969363} O 17 1
1 {} {0.340430702455 0.673037335867 0.597724850242} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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