iterations/neb0_image03_iter81.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 {} {0.467610132001 0.233550081587 0.482476387142} O1 1 1
14 {} {0.330081425076 0.237395755893 0.57263888967} Si1 2 1
14 {} {0.588716363558 0.334261607554 0.433568738347} Si2 3 1
8 {} {0.526804911806 0.478843089156 0.387487492833} O2 4 1
8 {} {0.325899098403 0.368285345313 0.670785464588} O3 5 1
14 {} {0.271509591326 0.517414880704 0.710045259193} Si3 6 1
14 {} {0.532150812792 0.643672823808 0.386306305543} Si4 7 1
1 {} {0.328184263599 0.116086115639 0.658869257967} H1 8 1
1 {} {0.213748267974 0.23925930092 0.479697973812} H2 9 1
1 {} {0.656984476522 0.269508749301 0.317416377038} H3 10 1
1 {} {0.682518204424 0.353395367932 0.548687324542} H4 11 1
1 {} {0.123789015364 0.513835216519 0.721766461336} H5 12 1
1 {} {0.336224438502 0.559218983986 0.836792088986} H6 13 1
1 {} {0.394969163353 0.697989631313 0.365802946948} H7 14 1
1 {} {0.615229731784 0.687666096375 0.271491985749} H8 15 1
1 {} {0.593687765548 0.693845893171 0.512170735328} H10 16 1
8 {} {0.317123434245 0.616582438394 0.585054406534} O 17 1
1 {} {0.304855014031 0.711706576085 0.589999912541} 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