iterations/neb0_image02_iter147.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.465295548446 0.247015257176 0.487074719027} O1 1 1
14 {} {0.328771182706 0.240504358373 0.578320082041} Si1 2 1
14 {} {0.587905096302 0.339906856699 0.430236131539} Si2 3 1
8 {} {0.530275678735 0.482131193906 0.371770320573} O2 4 1
8 {} {0.322632289845 0.36567259838 0.684456302857} O3 5 1
14 {} {0.253968761546 0.51059315702 0.723118968433} Si3 6 1
14 {} {0.546465108269 0.646149008951 0.36675267486} Si4 7 1
1 {} {0.333947580629 0.113025256024 0.655779536084} H1 8 1
1 {} {0.210789182235 0.244258378504 0.486110889143} H2 9 1
1 {} {0.653014292741 0.265612769516 0.319970655555} H3 10 1
1 {} {0.684016332241 0.369112804475 0.539748826857} H4 11 1
1 {} {0.107537171098 0.492332161097 0.741440453364} H5 12 1
1 {} {0.323969978553 0.556484800227 0.845238783994} H6 13 1
1 {} {0.413816144834 0.703337355035 0.330296384474} H7 14 1
1 {} {0.649574833473 0.685468025329 0.266082934419} H8 15 1
1 {} {0.586200446433 0.700750665065 0.500994579173} H10 16 1
8 {} {0.271192636718 0.622071462132 0.601025462584} O 17 1
1 {} {0.340713829665 0.688091835429 0.60264041436} 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
12 5 0 0
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
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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