iterations/neb0_image05_iter35.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 {} {0.469795362812 0.226605256013 0.4835470979} O1 1 1
14 {} {0.332619494625 0.235875620003 0.574000403917} Si1 2 1
14 {} {0.59302063381 0.325286487208 0.439329491952} Si2 3 1
8 {} {0.533473907983 0.476621472442 0.403214024331} O2 4 1
8 {} {0.333643217277 0.372555691861 0.657220268494} O3 5 1
14 {} {0.282523744415 0.523466738136 0.692276940726} Si3 6 1
14 {} {0.503386052901 0.640592846965 0.423892183252} Si4 7 1
1 {} {0.330815214691 0.11604066666 0.662620187583} H1 8 1
1 {} {0.216208194264 0.232460836532 0.482171338366} H2 9 1
1 {} {0.661369480295 0.249790193846 0.328555417391} H3 10 1
1 {} {0.691580244676 0.331196355358 0.550993029317} H4 11 1
1 {} {0.136904249268 0.525175299087 0.698980393115} H5 12 1
1 {} {0.339991398952 0.562668770192 0.819916204512} H6 13 1
1 {} {0.376018280241 0.767584592225 0.425924205481} H7 14 1
1 {} {0.539961922051 0.684597393373 0.284180029056} H8 15 1
1 {} {0.592831669349 0.682508944455 0.534119698806} H10 16 1
8 {} {0.345598491605 0.616453659565 0.569449934273} O 17 1
1 {} {0.330344569164 0.703037134947 0.500667130732} 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