iterations/neb0_image05_iter214.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.473835614675 0.247008702817 0.490506468326} O1 1 1
14 {} {0.327273393438 0.228048544959 0.561014300976} Si1 2 1
14 {} {0.603611513913 0.344584117979 0.468506329901} Si2 3 1
8 {} {0.563578236416 0.500711024014 0.502092287606} O2 4 1
8 {} {0.277670429123 0.364317341811 0.636643399777} O3 5 1
14 {} {0.242092778363 0.522583373654 0.662482398999} Si3 6 1
14 {} {0.566390384978 0.65561862453 0.445032996258} Si4 7 1
1 {} {0.338003128464 0.119158894842 0.660714074452} H1 8 1
1 {} {0.22710952799 0.188569411711 0.458157486936} H2 9 1
1 {} {0.645551547926 0.336178762287 0.326545931368} H3 10 1
1 {} {0.71098264481 0.303047847819 0.561717328261} H4 11 1
1 {} {0.134667552967 0.523081698082 0.767027413989} H5 12 1
1 {} {0.366199604647 0.595666566341 0.698881132211} H6 13 1
1 {} {0.485062812979 0.73609194041 0.5424985047} H7 14 1
1 {} {0.50413613929 0.661402304629 0.309250237669} H8 15 1
1 {} {0.705664105939 0.706046900979 0.436664328662} H10 16 1
8 {} {0.183465952894 0.600009248428 0.527631208828} O 17 1
1 {} {0.254790636031 0.640392702671 0.475692348392} 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