iterations/neb0_image03_iter271.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 {} {0.457574083528 0.266151515582 0.485693227505} O1 1 1
14 {} {0.324686650343 0.24098623088 0.577777890229} Si1 2 1
14 {} {0.587077241275 0.348841359535 0.430250482613} Si2 3 1
8 {} {0.540952058673 0.493938701818 0.370092494993} O2 4 1
8 {} {0.30346161998 0.358389119485 0.689354532463} O3 5 1
14 {} {0.251447708982 0.507603830894 0.735501164706} Si3 6 1
14 {} {0.566648117305 0.656454657701 0.365883414801} Si4 7 1
1 {} {0.341867867938 0.112242082233 0.649684683291} H1 8 1
1 {} {0.205944074781 0.237571900173 0.486768773433} H2 9 1
1 {} {0.646992164428 0.26952632385 0.320220435579} H3 10 1
1 {} {0.683033362378 0.369338462796 0.54284993169} H4 11 1
1 {} {0.102577631674 0.500722339263 0.749652477712} H5 12 1
1 {} {0.317438838693 0.542737817372 0.863603691102} H6 13 1
1 {} {0.432962084041 0.720181474704 0.346527587936} H7 14 1
1 {} {0.654759004711 0.691339421834 0.251932213892} H8 15 1
1 {} {0.627338254175 0.703118675257 0.493477378687} H10 16 1
8 {} {0.300919890876 0.625428240692 0.630480783965} O 17 1
1 {} {0.264405463991 0.62794587918 0.54130641899} 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