iterations/neb0_image02_iter101.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 {} {0.467661345341 0.237880486985 0.47882471763} O1 1 1
14 {} {0.329324033888 0.242724985584 0.567144898876} Si1 2 1
14 {} {0.593665619654 0.332458607963 0.432082403165} Si2 3 1
8 {} {0.539955709746 0.475981847032 0.374380978954} O2 4 1
8 {} {0.330711692209 0.374245164657 0.665953430591} O3 5 1
14 {} {0.264328975696 0.516414296978 0.715392676593} Si3 6 1
14 {} {0.532266003005 0.640496445048 0.377264299612} Si4 7 1
1 {} {0.325454244247 0.120397609195 0.651429893254} H1 8 1
1 {} {0.213442060606 0.248501469685 0.473843738833} H2 9 1
1 {} {0.663428039485 0.261080932918 0.322104774682} H3 10 1
1 {} {0.684046336024 0.355365827683 0.548707668058} H4 11 1
1 {} {0.118441644738 0.496036082234 0.737622623505} H5 12 1
1 {} {0.337040691995 0.55854432741 0.838645496757} H6 13 1
1 {} {0.392750313696 0.685371796118 0.353142979984} H7 14 1
1 {} {0.621150724798 0.6958269418 0.271069264272} H8 15 1
1 {} {0.578319096557 0.69150271716 0.510443562434} H10 16 1
8 {} {0.278019962674 0.632590645962 0.599672918039} O 17 1
1 {} {0.340079614452 0.707097800841 0.613331680859} 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