./iterations/neb0_image03_iter168.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 {} {0.459903906725 0.259856507457 0.493463857007} O1 1 1
14 {} {0.324894210189 0.235617506438 0.582928561961} Si1 2 1
14 {} {0.582456932084 0.349813087552 0.432056880915} Si2 3 1
8 {} {0.528794598367 0.492944008303 0.373531398327} O2 4 1
8 {} {0.308782242026 0.349638330043 0.699165515252} O3 5 1
14 {} {0.262378348225 0.50486593929 0.73127783849} Si3 6 1
14 {} {0.556736920359 0.655364165693 0.364653334665} Si4 7 1
1 {} {0.338118624919 0.102382048254 0.648464405082} H1 8 1
1 {} {0.206502845264 0.239731536909 0.491845632296} H2 9 1
1 {} {0.640309577511 0.271940615857 0.319286041517} H3 10 1
1 {} {0.684131206435 0.374385087653 0.539311598036} H4 11 1
1 {} {0.11382208909 0.516309401378 0.726677490446} H5 12 1
1 {} {0.320622784098 0.537679788012 0.863711548275} H6 13 1
1 {} {0.430787090286 0.723548721093 0.327674599672} H7 14 1
1 {} {0.659504449271 0.680739709994 0.259961630372} H8 15 1
1 {} {0.607392650302 0.707603081799 0.494003273324} H10 16 1
8 {} {0.324843049521 0.608278118113 0.616191199472} O 17 1
1 {} {0.260104675382 0.661820400588 0.56685299574} 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