iterations/neb0_image04_iter176.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.466337099352 0.250691151066 0.487872546266} O1 1 1
14 {} {0.325948206723 0.230442093665 0.57100331679} Si1 2 1
14 {} {0.592068273949 0.346535055384 0.442639343243} Si2 3 1
8 {} {0.54116079104 0.498621544586 0.413359774461} O2 4 1
8 {} {0.296565870783 0.351391264099 0.676995824039} O3 5 1
14 {} {0.25584795466 0.507583211874 0.706139452517} Si3 6 1
14 {} {0.558672885565 0.661287453292 0.398446178536} Si4 7 1
1 {} {0.339065473506 0.105976705701 0.651775237854} H1 8 1
1 {} {0.215043660013 0.219158168751 0.471123300326} H2 9 1
1 {} {0.648364976386 0.290992729167 0.316866370775} H3 10 1
1 {} {0.691677367433 0.34401854554 0.553289544296} H4 11 1
1 {} {0.110507890636 0.517542353763 0.74101554416} H5 12 1
1 {} {0.341416427591 0.555019842108 0.818662808927} H6 13 1
1 {} {0.431288253407 0.732483129061 0.418706212165} H7 14 1
1 {} {0.608328429536 0.691507335911 0.261460743606} H8 15 1
1 {} {0.654826429507 0.711098688866 0.500321743372} H10 16 1
8 {} {0.290921980607 0.590826039475 0.567639549003} O 17 1
1 {} {0.242044074057 0.667342542008 0.533740587023} 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
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
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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 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