iterations/neb0_image03_iter169.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.45991079023 0.259913230538 0.493519769167} O1 1 1
14 {} {0.32481434521 0.235604791929 0.583047563856} Si1 2 1
14 {} {0.582356784167 0.349992878304 0.432014048052} Si2 3 1
8 {} {0.528711785482 0.493076319245 0.37349564382} O2 4 1
8 {} {0.308595079717 0.349644611326 0.699457356289} O3 5 1
14 {} {0.262291118777 0.50474458266 0.731420659081} Si3 6 1
14 {} {0.556995951406 0.655556793678 0.364424380781} Si4 7 1
1 {} {0.33815368167 0.102261496348 0.648458745666} H1 8 1
1 {} {0.20644325502 0.239691151374 0.491908759103} H2 9 1
1 {} {0.64020675325 0.2720617956 0.319118356975} H3 10 1
1 {} {0.684131554475 0.374558472929 0.539381871874} H4 11 1
1 {} {0.113822773127 0.516254517829 0.726818189243} H5 12 1
1 {} {0.320456067853 0.537605580839 0.86376709706} H6 13 1
1 {} {0.431119232891 0.723664261478 0.327329068617} H7 14 1
1 {} {0.659848025467 0.680572725381 0.259950570382} H8 15 1
1 {} {0.607460523868 0.707683294021 0.493765268456} H10 16 1
8 {} {0.324889749959 0.608395847042 0.616330233378} O 17 1
1 {} {0.259878727206 0.661235703728 0.566850219447} 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