iterations/neb0_image03_iter151.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.460352354284 0.255669043287 0.492286482195} O1 1 1
14 {} {0.325638179014 0.234317529316 0.582504807182} Si1 2 1
14 {} {0.58185415647 0.347390215082 0.432325791324} Si2 3 1
8 {} {0.524701711719 0.490408234915 0.377049182007} O2 4 1
8 {} {0.311298639892 0.350909847256 0.698548014248} O3 5 1
14 {} {0.264048703904 0.504719384308 0.726516022043} Si3 6 1
14 {} {0.55388552264 0.653486429828 0.368067860486} Si4 7 1
1 {} {0.336505797223 0.101727173131 0.649482859686} H1 8 1
1 {} {0.207948911612 0.239611325944 0.490995300166} H2 9 1
1 {} {0.642101710953 0.274183606522 0.319005255919} H3 10 1
1 {} {0.682895914638 0.373756359344 0.538376415875} H4 11 1
1 {} {0.115484917608 0.518329818376 0.72490864726} H5 12 1
1 {} {0.322861091278 0.541982834586 0.857029262127} H6 13 1
1 {} {0.424726590188 0.718007793731 0.332296955545} H7 14 1
1 {} {0.657205365649 0.679749326728 0.261679780304} H8 15 1
1 {} {0.607948568103 0.7104234045 0.497863152367} H10 16 1
8 {} {0.325973582226 0.604717290821 0.608311641187} O 17 1
1 {} {0.264654473511 0.673128425206 0.573810389719} 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
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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