iterations/neb0_image01_iter47.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 {} {0.467392903383 0.240763797062 0.472491190452} O1 1 1
14 {} {0.328474288509 0.249109473605 0.558994475406} Si1 2 1
14 {} {0.598163842558 0.331379264881 0.431082864121} Si2 3 1
8 {} {0.551247033124 0.475232968292 0.368677556651} O2 4 1
8 {} {0.334156828426 0.379537869736 0.65802706893} O3 5 1
14 {} {0.265678367182 0.514943229565 0.722832433138} Si3 6 1
14 {} {0.530335174328 0.638561004948 0.374064989463} Si4 7 1
1 {} {0.319130785934 0.125266838796 0.640622673641} H1 8 1
1 {} {0.213833595008 0.260185536868 0.464783816603} H2 9 1
1 {} {0.671431009016 0.255682961389 0.326791456666} H3 10 1
1 {} {0.683193452731 0.354203152547 0.551298488226} H4 11 1
1 {} {0.120807946642 0.492025523005 0.745589418375} H5 12 1
1 {} {0.341345750385 0.542441694038 0.848025069057} H6 13 1
1 {} {0.387644922906 0.671229780174 0.345811814738} H7 14 1
1 {} {0.617617548842 0.703546739938 0.272396571813} H8 15 1
1 {} {0.564159074366 0.689880324107 0.510567402483} H10 16 1
8 {} {0.27018533057 0.643939589657 0.619989317959} O 17 1
1 {} {0.345288291761 0.704588202167 0.619011377665} 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