iterations/neb0_image02_iter213.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 {} {0.460891727756 0.259036609254 0.491173270647} O1 1 1
14 {} {0.327595421054 0.23926951344 0.584518357971} Si1 2 1
14 {} {0.583817375563 0.346818276824 0.429294344598} Si2 3 1
8 {} {0.529093063355 0.489304811838 0.367947851925} O2 4 1
8 {} {0.315207469656 0.35852070803 0.697204732801} O3 5 1
14 {} {0.247330249733 0.505062157439 0.728951189834} Si3 6 1
14 {} {0.557209656647 0.651204679449 0.358814531171} Si4 7 1
1 {} {0.34163945597 0.109684980315 0.656082078649} H1 8 1
1 {} {0.208225167137 0.240946049831 0.49548518655} H2 9 1
1 {} {0.643166311748 0.268461974926 0.318468550973} H3 10 1
1 {} {0.683361467202 0.376768120869 0.535899907213} H4 11 1
1 {} {0.100511104238 0.489295660104 0.744731627867} H5 12 1
1 {} {0.313835747084 0.554666840452 0.852424597532} H6 13 1
1 {} {0.43198029445 0.717349318019 0.314016445102} H7 14 1
1 {} {0.667668093716 0.680832456371 0.262355060788} H8 15 1
1 {} {0.594000679883 0.705210011491 0.494112040765} H10 16 1
8 {} {0.2641476007 0.610367862434 0.60290299438} O 17 1
1 {} {0.340405302148 0.669717979099 0.596675287182} 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