iterations/neb0_image04_iter125.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.466554686676 0.237898201615 0.489074301155} O1 1 1
14 {} {0.327902697777 0.228348440815 0.575632060275} Si1 2 1
14 {} {0.585567479868 0.340512427315 0.440863128703} Si2 3 1
8 {} {0.524002380814 0.487549725297 0.405901123141} O2 4 1
8 {} {0.317488466402 0.355182423033 0.680291474823} O3 5 1
14 {} {0.27695937846 0.512521476308 0.701027178384} Si3 6 1
14 {} {0.531688295307 0.653546639496 0.401917939508} Si4 7 1
1 {} {0.330930507602 0.103233666008 0.655708313732} H1 8 1
1 {} {0.210082479114 0.23072741912 0.484120224978} H2 9 1
1 {} {0.645121139723 0.27988536329 0.318665990886} H3 10 1
1 {} {0.685643611953 0.353521045789 0.551162355477} H4 11 1
1 {} {0.129479267156 0.528455578739 0.699374816827} H5 12 1
1 {} {0.340652592794 0.558167125112 0.82662804329} H6 13 1
1 {} {0.406648858168 0.735601394943 0.396213910089} H7 14 1
1 {} {0.593883855664 0.684843787316 0.269937564611} H8 15 1
1 {} {0.613963592426 0.702393868489 0.51659236362} H10 16 1
8 {} {0.337360275435 0.602840093999 0.576409056109} O 17 1
1 {} {0.286156506898 0.677289248665 0.541538155402} 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