iterations/neb0_image03_iter128.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 {} {0.465421315851 0.243028447356 0.487166866799} O1 1 1
14 {} {0.328372093252 0.235206521919 0.576323484228} Si1 2 1
14 {} {0.586620276551 0.339809583432 0.433432340382} Si2 3 1
8 {} {0.526614497107 0.484026652295 0.383751443031} O2 4 1
8 {} {0.319606533275 0.359019150921 0.683525189299} O3 5 1
14 {} {0.269129284377 0.511693615123 0.716483600674} Si3 6 1
14 {} {0.540794976503 0.64806037128 0.377845306957} Si4 7 1
1 {} {0.331452966256 0.108603958093 0.654027904073} H1 8 1
1 {} {0.209968152785 0.23974970803 0.486150842675} H2 9 1
1 {} {0.648889847077 0.269880914683 0.31798283057} H3 10 1
1 {} {0.682977813517 0.363719394776 0.544817471869} H4 11 1
1 {} {0.120188748911 0.51563852358 0.723335728548} H5 12 1
1 {} {0.330377340835 0.551842618881 0.846192178412} H6 13 1
1 {} {0.408759180201 0.712425556095 0.349074429558} H7 14 1
1 {} {0.634673776146 0.680984141109 0.266135810068} H8 15 1
1 {} {0.596679842842 0.702792760523 0.505824750443} H10 16 1
8 {} {0.322772076339 0.608077973536 0.592073059489} O 17 1
1 {} {0.286787423228 0.697958114873 0.58691467809} 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