iterations/neb0_image05_iter121.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 {} {0.471420653908 0.227437318255 0.488516850464} O1 1 1
14 {} {0.330906991114 0.224325345134 0.571847321354} Si1 2 1
14 {} {0.593548279834 0.333053128665 0.449348424744} Si2 3 1
8 {} {0.534738209597 0.483708940942 0.431761991771} O2 4 1
8 {} {0.322301297247 0.35808604987 0.669446159672} O3 5 1
14 {} {0.284371566384 0.515446618618 0.677790118601} Si3 6 1
14 {} {0.508862747347 0.651458386479 0.428386768721} Si4 7 1
1 {} {0.329439094244 0.104127646281 0.660561689291} H1 8 1
1 {} {0.212561069952 0.224837498737 0.478645364695} H2 9 1
1 {} {0.649900970427 0.277643249931 0.323482115203} H3 10 1
1 {} {0.695402255595 0.328491665442 0.557406045457} H4 11 1
1 {} {0.137734193558 0.533887114291 0.689037182127} H5 12 1
1 {} {0.3601705368 0.577797910112 0.788706008648} H6 13 1
1 {} {0.415144515606 0.774982939506 0.444806372514} H7 14 1
1 {} {0.523166150527 0.674274539839 0.280928927919} H8 15 1
1 {} {0.613471432563 0.697412458962 0.526692368818} H10 16 1
8 {} {0.327388412316 0.595682310235 0.534823796231} O 17 1
1 {} {0.299557693448 0.68986479822 0.528870497209} 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