iterations/neb0_image01_iter200.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 {} {0.464037015882 0.256199385498 0.477617617183} O1 1 1
14 {} {0.327328357551 0.251245590773 0.56827630531} Si1 2 1
14 {} {0.597029386297 0.336855642906 0.426606052294} Si2 3 1
8 {} {0.556380161707 0.476853325576 0.351410547039} O2 4 1
8 {} {0.323796653465 0.374671915708 0.675479275579} O3 5 1
14 {} {0.255048200182 0.512940471853 0.733334918408} Si3 6 1
14 {} {0.538975951964 0.640222855139 0.361164836562} Si4 7 1
1 {} {0.328327595044 0.123620575556 0.644141407077} H1 8 1
1 {} {0.210438069463 0.259312899339 0.476428402684} H2 9 1
1 {} {0.665850735698 0.250390430215 0.327920068928} H3 10 1
1 {} {0.683836241654 0.368025771173 0.543469284594} H4 11 1
1 {} {0.108993089357 0.494139915497 0.750817856957} H5 12 1
1 {} {0.32443737507 0.541986804711 0.861463954322} H6 13 1
1 {} {0.402648282937 0.678582395185 0.314752401888} H7 14 1
1 {} {0.641723664016 0.707327949281 0.276966021807} H8 15 1
1 {} {0.555229482424 0.684974028755 0.503577877755} H10 16 1
8 {} {0.268926973908 0.638766965671 0.626979146827} O 17 1
1 {} {0.35707867595 0.676400895229 0.610651911448} 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