iterations/neb0_image01_iter46.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 {} {0.467375046147 0.240774530307 0.472498687502} O1 1 1
14 {} {0.328474711618 0.249120211647 0.558995680976} Si1 2 1
14 {} {0.598154974037 0.331402072154 0.431079368731} Si2 3 1
8 {} {0.551221932441 0.47523507809 0.36869293267} O2 4 1
8 {} {0.334169057706 0.379544585395 0.658029187386} O3 5 1
14 {} {0.265703642385 0.514940331921 0.722811242642} Si3 6 1
14 {} {0.530418140905 0.638571510391 0.374065491994} Si4 7 1
1 {} {0.319124364591 0.125268746312 0.640587641835} H1 8 1
1 {} {0.213860808016 0.260181870523 0.464778416274} H2 9 1
1 {} {0.671443098688 0.255648981491 0.326841275867} H3 10 1
1 {} {0.683206166471 0.354154168198 0.551291080055} H4 11 1
1 {} {0.120848503332 0.492057027453 0.745579066245} H5 12 1
1 {} {0.341348337327 0.542375065596 0.848065866561} H6 13 1
1 {} {0.387621488457 0.671263349739 0.345808982157} H7 14 1
1 {} {0.617587333071 0.703568001642 0.27235013443} H8 15 1
1 {} {0.564098089791 0.689851368726 0.510575862758} H10 16 1
8 {} {0.270143925774 0.643884712645 0.620026787424} O 17 1
1 {} {0.345286524679 0.704676337869 0.618980280009} 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