iterations/neb0_image01_iter131.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 {} {0.467033554329 0.24624381619 0.474698889883} O1 1 1
14 {} {0.327890064191 0.250032265946 0.561874903062} Si1 2 1
14 {} {0.598638517549 0.333061458698 0.429172218702} Si2 3 1
8 {} {0.554189820772 0.476030665559 0.361919478993} O2 4 1
8 {} {0.329490380747 0.37909713851 0.663069666945} O3 5 1
14 {} {0.261025056698 0.514308553313 0.727064535425} Si3 6 1
14 {} {0.533156259896 0.638844653084 0.369617200807} Si4 7 1
1 {} {0.321628854944 0.125797384939 0.643201802861} H1 8 1
1 {} {0.212537805294 0.259752006752 0.468224788449} H2 9 1
1 {} {0.669788605437 0.253354048849 0.326015964434} H3 10 1
1 {} {0.683435691088 0.360062315665 0.54882451205} H4 11 1
1 {} {0.115816088135 0.491928099603 0.748713501197} H5 12 1
1 {} {0.335085191921 0.541789116258 0.85331501044} H6 13 1
1 {} {0.392237053017 0.673163828833 0.335535100703} H7 14 1
1 {} {0.625962129457 0.705307722028 0.274049818458} H8 15 1
1 {} {0.562844217374 0.688521189797 0.5081865438} H10 16 1
8 {} {0.267782374157 0.643821779789 0.624435470539} O 17 1
1 {} {0.351544412864 0.691401915505 0.613138562828} 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