iterations/neb0_image01_iter148.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 {} {0.465572174665 0.251004470081 0.476539455702} O1 1 1
14 {} {0.327272417008 0.251023367574 0.565358437673} Si1 2 1
14 {} {0.597744893494 0.334791618758 0.427639981134} Si2 3 1
8 {} {0.555503464349 0.476444043749 0.355416083118} O2 4 1
8 {} {0.32656675745 0.378337524485 0.668846324779} O3 5 1
14 {} {0.257178421994 0.51409672058 0.731130649613} Si3 6 1
14 {} {0.536682874646 0.639567508209 0.365195402003} Si4 7 1
1 {} {0.32483452708 0.124333811566 0.643871718326} H1 8 1
1 {} {0.21105803095 0.260114067733 0.471978489596} H2 9 1
1 {} {0.668130671108 0.25226899847 0.326600148593} H3 10 1
1 {} {0.68371716349 0.365348833143 0.545401929885} H4 11 1
1 {} {0.111022351978 0.492632424831 0.750521556926} H5 12 1
1 {} {0.330382017514 0.53942218261 0.857868694416} H6 13 1
1 {} {0.397427924112 0.672987627022 0.326281593671} H7 14 1
1 {} {0.635048484399 0.70718872128 0.275139434163} H8 15 1
1 {} {0.559675799997 0.687354435456 0.506204803362} H10 16 1
8 {} {0.267386860312 0.643222348089 0.628615607047} O 17 1
1 {} {0.354881148616 0.682379193353 0.608447630144} 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