iterations/neb0_image09_iter86.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.472329310591 0.213457352328 0.494932630614} O1 1 1
14 {} {0.335858031969 0.216381411789 0.586328636756} Si1 2 1
14 {} {0.603133613451 0.299458199756 0.444958167773} Si2 3 1
8 {} {0.560227984254 0.452005310607 0.401163203778} O2 4 1
8 {} {0.328301295873 0.35450265771 0.676001558189} O3 5 1
14 {} {0.296795909658 0.516000384432 0.669422593081} Si3 6 1
14 {} {0.506952092357 0.599313816946 0.450942319577} Si4 7 1
1 {} {0.339691411629 0.101873750453 0.680874797586} H1 8 1
1 {} {0.21826099243 0.2094243646 0.494955168574} H2 9 1
1 {} {0.659130030927 0.232570050633 0.324992586143} H3 10 1
1 {} {0.70180425822 0.305588849684 0.556643044984} H4 11 1
1 {} {0.150317722979 0.53803704801 0.656097031431} H5 12 1
1 {} {0.351343036483 0.575790442585 0.79416896599} H6 13 1
1 {} {0.323366639169 0.878902458721 0.414076913938} H7 14 1
1 {} {0.475821923249 0.678950407052 0.32971441892} H8 15 1
1 {} {0.611658444175 0.663622162894 0.535459068891} H10 16 1
8 {} {0.368441573366 0.584544351478 0.538543148704} O 17 1
1 {} {0.306651897185 0.85209492541 0.481783715692} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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