iterations/neb0_image03_iter208.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 {} {0.45789084935 0.265458994385 0.491931826587} O1 1 1
14 {} {0.324271541755 0.237360508832 0.582215813257} Si1 2 1
14 {} {0.582932535615 0.350932341582 0.430560141453} Si2 3 1
8 {} {0.531817515397 0.494411917957 0.369734505034} O2 4 1
8 {} {0.306070720332 0.349939403555 0.700374656102} O3 5 1
14 {} {0.258970562787 0.503870137005 0.735453742776} Si3 6 1
14 {} {0.56268532584 0.656185372518 0.36212067352} Si4 7 1
1 {} {0.340003690503 0.105475504122 0.649160349477} H1 8 1
1 {} {0.20590569294 0.239773281637 0.490910293931} H2 9 1
1 {} {0.640443382059 0.270156573206 0.320351544334} H3 10 1
1 {} {0.683045563797 0.376107762747 0.537661625665} H4 11 1
1 {} {0.109405647496 0.512514970212 0.733866296112} H5 12 1
1 {} {0.317292391767 0.536049636682 0.868167901336} H6 13 1
1 {} {0.435573119839 0.725183124798 0.325263856817} H7 14 1
1 {} {0.663741249067 0.68254696784 0.255918963985} H8 15 1
1 {} {0.612033480225 0.708522095954 0.49292076587} H10 16 1
8 {} {0.319968483483 0.614049641984 0.626823290762} O 17 1
1 {} {0.258034455918 0.643979826803 0.557621487961} 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