iterations/neb0_image02_iter171.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 {} {0.464025982068 0.252458987029 0.489983378881} O1 1 1
14 {} {0.328490461803 0.23952913587 0.58153997665} Si1 2 1
14 {} {0.586437482413 0.343413568588 0.430108191536} Si2 3 1
8 {} {0.529091533058 0.485274422307 0.370223596667} O2 4 1
8 {} {0.319058454709 0.36216969816 0.690406442142} O3 5 1
14 {} {0.25187487322 0.508330591526 0.725558386805} Si3 6 1
14 {} {0.549625056719 0.648549371428 0.362668138197} Si4 7 1
1 {} {0.336983879861 0.111147774785 0.656334963423} H1 8 1
1 {} {0.210108307331 0.24199686077 0.490941357405} H2 9 1
1 {} {0.647925550258 0.266319027751 0.318964014148} H3 10 1
1 {} {0.684658596714 0.37224056392 0.538910367501} H4 11 1
1 {} {0.105671102679 0.491518415895 0.741282799005} H5 12 1
1 {} {0.318781443085 0.557459641417 0.849096642456} H6 13 1
1 {} {0.422232666375 0.712852475131 0.320993746026} H7 14 1
1 {} {0.657664954737 0.681742398531 0.265252182425} H8 15 1
1 {} {0.58949854107 0.701387646614 0.497077844169} H10 16 1
8 {} {0.267488655624 0.616258371025 0.601536884778} O 17 1
1 {} {0.340468545531 0.67986897794 0.600179240609} 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