iterations/neb0_image01_iter84.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 {} {0.467751976818 0.241732061142 0.47322961463} O1 1 1
14 {} {0.328323709268 0.249194255211 0.559831511767} Si1 2 1
14 {} {0.598316034305 0.331728589483 0.43015663568} Si2 3 1
8 {} {0.551620376919 0.475395421448 0.367029856384} O2 4 1
8 {} {0.33143241198 0.379755334842 0.659193440719} O3 5 1
14 {} {0.263293527954 0.515510056816 0.722845176836} Si3 6 1
14 {} {0.530648966901 0.638406333041 0.373415042566} Si4 7 1
1 {} {0.319750191532 0.126046365707 0.64274085653} H1 8 1
1 {} {0.21336330781 0.259662493802 0.465711363743} H2 9 1
1 {} {0.671316082208 0.256557557245 0.324982208141} H3 10 1
1 {} {0.682421804532 0.356284420038 0.550698106853} H4 11 1
1 {} {0.119188530398 0.489100803843 0.747092402007} H5 12 1
1 {} {0.339479446338 0.546892491091 0.846725557997} H6 13 1
1 {} {0.388606592911 0.67044502561 0.344245848774} H7 14 1
1 {} {0.62028327622 0.703237108979 0.273575768363} H8 15 1
1 {} {0.565634386986 0.690287426623 0.509916848627} H10 16 1
8 {} {0.268265839514 0.643861105156 0.620077785201} O 17 1
1 {} {0.35038968109 0.698421085601 0.619589972361} 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