iterations/neb0_image02_iter98.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.467753573947 0.23770558131 0.478512897587} O1 1 1
14 {} {0.329337143975 0.243072025484 0.566755439161} Si1 2 1
14 {} {0.593982401498 0.332149684331 0.431985116762} Si2 3 1
8 {} {0.540249518977 0.475756168964 0.374510107336} O2 4 1
8 {} {0.331062836694 0.374421660364 0.665286146579} O3 5 1
14 {} {0.264604749917 0.516387682585 0.715330509363} Si3 6 1
14 {} {0.532135104714 0.64016608379 0.377770855478} Si4 7 1
1 {} {0.325110785716 0.120559735902 0.651230819038} H1 8 1
1 {} {0.213462320758 0.248828724482 0.473145713456} H2 9 1
1 {} {0.664061064695 0.260918293276 0.322341000796} H3 10 1
1 {} {0.683740336538 0.354712984444 0.548782827153} H4 11 1
1 {} {0.11876392766 0.496019980825 0.737544618741} H5 12 1
1 {} {0.337586123143 0.558547344956 0.838196311256} H6 13 1
1 {} {0.391717885987 0.684383408126 0.354031316822} H7 14 1
1 {} {0.619921103526 0.696395601314 0.271303660164} H8 15 1
1 {} {0.577842794437 0.691218010781 0.51090847978} H10 16 1
8 {} {0.278750764507 0.633277740333 0.599725369803} O 17 1
1 {} {0.340003671541 0.707997270723 0.613696813099} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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