iterations/neb0_image03_iter162.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 {} {0.459831323616 0.258831938999 0.493217904817} O1 1 1
14 {} {0.324774300856 0.234458163868 0.582563182456} Si1 2 1
14 {} {0.581656694855 0.348965645824 0.432587266248} Si2 3 1
8 {} {0.527192403711 0.492073199098 0.374422227736} O2 4 1
8 {} {0.309260493344 0.350575497383 0.699300049687} O3 5 1
14 {} {0.263471062144 0.504775435979 0.729236196932} Si3 6 1
14 {} {0.556674140521 0.654497274523 0.366082145812} Si4 7 1
1 {} {0.337652870324 0.102239502753 0.648380477872} H1 8 1
1 {} {0.20759048003 0.239794824631 0.492051439508} H2 9 1
1 {} {0.64096336232 0.272728618578 0.319058795883} H3 10 1
1 {} {0.68400947432 0.374297612994 0.53893973715} H4 11 1
1 {} {0.114286050254 0.517082126267 0.72582425356} H5 12 1
1 {} {0.321420094821 0.538901181754 0.862047813042} H6 13 1
1 {} {0.428181179114 0.722158531026 0.328699263064} H7 14 1
1 {} {0.659391051898 0.680582040521 0.260151275919} H8 15 1
1 {} {0.607696486895 0.708731228907 0.495221397097} H10 16 1
8 {} {0.324361526708 0.60672412926 0.614093394051} O 17 1
1 {} {0.26167320016 0.665101099247 0.569180982258} 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