iterations/neb0_image03_iter182.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 {} {0.460068227053 0.262257820789 0.493440299467} O1 1 1
14 {} {0.324912569206 0.236374052776 0.582367336502} Si1 2 1
14 {} {0.583418900263 0.349950265216 0.431610366808} Si2 3 1
8 {} {0.530034629335 0.492716061884 0.372706168014} O2 4 1
8 {} {0.307644349943 0.348979179028 0.699918020862} O3 5 1
14 {} {0.261878396497 0.504642102259 0.73170134168} Si3 6 1
14 {} {0.558527090254 0.655296903712 0.363687195087} Si4 7 1
1 {} {0.338494039319 0.103825279874 0.648543944903} H1 8 1
1 {} {0.205815840524 0.239654546784 0.492197884864} H2 9 1
1 {} {0.639624631881 0.27115562288 0.319378906629} H3 10 1
1 {} {0.68319152219 0.37527847075 0.538990289051} H4 11 1
1 {} {0.112934395913 0.515159832848 0.729065673009} H5 12 1
1 {} {0.318947912692 0.536603297196 0.865007460526} H6 13 1
1 {} {0.432159198492 0.725782026403 0.325602867673} H7 14 1
1 {} {0.661249609535 0.681001323665 0.258186438858} H8 15 1
1 {} {0.608302473574 0.707971867112 0.494032889478} H10 16 1
8 {} {0.323769058242 0.6094724042 0.619827630177} O 17 1
1 {} {0.259113361439 0.656396998304 0.564793085142} 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