iterations/neb0_image01_iter179.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.464738128022 0.254462565122 0.477081499168} O1 1 1
14 {} {0.327215044175 0.251218031009 0.566645090358} Si1 2 1
14 {} {0.597967139983 0.336053007621 0.42694948385} Si2 3 1
8 {} {0.556601576167 0.47676317753 0.352685413421} O2 4 1
8 {} {0.325399124971 0.376562757618 0.672252633938} O3 5 1
14 {} {0.255893204515 0.513418875166 0.732947866202} Si3 6 1
14 {} {0.537881774223 0.639858397066 0.362571917605} Si4 7 1
1 {} {0.326768182731 0.124179092127 0.644292614662} H1 8 1
1 {} {0.210247812313 0.259625877703 0.47419645144} H2 9 1
1 {} {0.666919140755 0.250350535215 0.327123396956} H3 10 1
1 {} {0.684195638152 0.367142376919 0.544791845293} H4 11 1
1 {} {0.10947216475 0.493998481717 0.75103820178} H5 12 1
1 {} {0.32682571036 0.540777470117 0.861140074047} H6 13 1
1 {} {0.39996526772 0.676928436525 0.319084888726} H7 14 1
1 {} {0.638832044998 0.707280348415 0.276300075655} H8 15 1
1 {} {0.557263207558 0.685360528461 0.504414370549} H10 16 1
8 {} {0.268041584364 0.64072282461 0.628574924192} O 17 1
1 {} {0.355859182914 0.677815061489 0.608967153893} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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