iterations/neb0_image04_iter77.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.467540867803 0.230768478433 0.485161101883} O1 1 1
14 {} {0.330537705211 0.2312104136 0.575722577882} Si1 2 1
14 {} {0.585435463708 0.336387151349 0.438033578463} Si2 3 1
8 {} {0.519011202752 0.481539069872 0.403888146884} O2 4 1
8 {} {0.324521793805 0.361411846457 0.676297357144} O3 5 1
14 {} {0.27924888843 0.516789230616 0.700203728938} Si3 6 1
14 {} {0.522891055169 0.647025404657 0.403894640902} Si4 7 1
1 {} {0.329423787362 0.111018646198 0.663567439605} H1 8 1
1 {} {0.213612405431 0.234193426412 0.483477239188} H2 9 1
1 {} {0.650656185117 0.27925735814 0.317075831773} H3 10 1
1 {} {0.681789975625 0.350350393847 0.55044110002} H4 11 1
1 {} {0.131042652481 0.529294591768 0.69930759458} H5 12 1
1 {} {0.338245397781 0.561772708413 0.828765321997} H6 13 1
1 {} {0.397496538066 0.729143924734 0.392611577747} H7 14 1
1 {} {0.588301104157 0.682435852355 0.274809970387} H8 15 1
1 {} {0.605275712949 0.695230729029 0.519038790306} H10 16 1
8 {} {0.341780937182 0.606712463147 0.576839507948} O 17 1
1 {} {0.303274452823 0.687976268926 0.541922479427} 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