iterations/neb0_image01_iter123.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 {} {0.467269876994 0.244452490362 0.473909527804} O1 1 1
14 {} {0.328132767762 0.249842880773 0.560977519769} Si1 2 1
14 {} {0.598617631735 0.332582261659 0.429733120432} Si2 3 1
8 {} {0.553441751894 0.475762494865 0.363927049158} O2 4 1
8 {} {0.330346845046 0.379470977703 0.661408379519} O3 5 1
14 {} {0.262115047664 0.514649410714 0.725649198108} Si3 6 1
14 {} {0.532189469764 0.638668598925 0.371025268742} Si4 7 1
1 {} {0.320739054591 0.126014088433 0.642928079518} H1 8 1
1 {} {0.213044743231 0.259589643604 0.466969828027} H2 9 1
1 {} {0.670304178298 0.254335714855 0.326042204174} H3 10 1
1 {} {0.683366737656 0.358195510822 0.549657128795} H4 11 1
1 {} {0.11747871262 0.491160722877 0.748064753307} H5 12 1
1 {} {0.33667153009 0.543429961115 0.851216697179} H6 13 1
1 {} {0.39073285982 0.672818515224 0.338809563007} H7 14 1
1 {} {0.623358475828 0.704651548696 0.273586929403} H8 15 1
1 {} {0.563652429136 0.688941691865 0.508793083906} H10 16 1
8 {} {0.268064346963 0.644066579482 0.622799190192} O 17 1
1 {} {0.350559652368 0.693884869408 0.615560464339} 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