iterations/neb0_image02_iter264.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 {} {0.457045743897 0.266585430208 0.488996027482} O1 1 1
14 {} {0.326408336868 0.240606333173 0.583977576799} Si1 2 1
14 {} {0.583860312009 0.34970101097 0.427850726828} Si2 3 1
8 {} {0.533410112051 0.492960151508 0.365530546807} O2 4 1
8 {} {0.311068858438 0.35618244823 0.6992658134} O3 5 1
14 {} {0.24260958829 0.502450536341 0.733308927627} Si3 6 1
14 {} {0.563050491698 0.654979608015 0.3564802072} Si4 7 1
1 {} {0.34571334373 0.110443044139 0.652853746306} H1 8 1
1 {} {0.20524299076 0.238695300263 0.497891736607} H2 9 1
1 {} {0.641681695529 0.268083660977 0.318266655363} H3 10 1
1 {} {0.682186362792 0.376228356712 0.536759742083} H4 11 1
1 {} {0.0965172973458 0.485483292228 0.750220828259} H5 12 1
1 {} {0.31086360626 0.553432639546 0.855282639155} H6 13 1
1 {} {0.437575948268 0.721785830442 0.311156272089} H7 14 1
1 {} {0.673978927389 0.682220197844 0.260627319904} H8 15 1
1 {} {0.60212731827 0.708091021832 0.490868890991} H10 16 1
8 {} {0.256289496803 0.609878676166 0.607638257489} O 17 1
1 {} {0.340455927093 0.654710626148 0.594081927396} 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