iterations/neb0_image01_iter273.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 {} {0.461640434594 0.260373602369 0.480399822898} O1 1 1
14 {} {0.327035586007 0.248066408768 0.573544404994} Si1 2 1
14 {} {0.59444510915 0.339649514448 0.426521192634} Si2 3 1
8 {} {0.552708082773 0.479005372578 0.349831752199} O2 4 1
8 {} {0.322281363983 0.367731600926 0.686869482905} O3 5 1
14 {} {0.25377974882 0.51071552367 0.731732102662} Si3 6 1
14 {} {0.540968576807 0.642967438547 0.358437023764} Si4 7 1
1 {} {0.33370004498 0.117379905462 0.644297193207} H1 8 1
1 {} {0.207254932577 0.256500409089 0.484788491875} H2 9 1
1 {} {0.661031760243 0.251648262673 0.327052847021} H3 10 1
1 {} {0.682928282637 0.372435033208 0.542479104172} H4 11 1
1 {} {0.106362925058 0.493529853567 0.744459365302} H5 12 1
1 {} {0.319516481668 0.549268243189 0.860228529152} H6 13 1
1 {} {0.409500801864 0.684047762358 0.30239975164} H7 14 1
1 {} {0.652560728977 0.705086153486 0.28124145562} H8 15 1
1 {} {0.550910982257 0.688664532845 0.501398640924} H10 16 1
8 {} {0.274186707942 0.62907491131 0.61787083456} O 17 1
1 {} {0.359273360199 0.676373106861 0.617505900099} 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