iterations/neb0_image01_iter67.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.467911009341 0.24057201164 0.47255215962} O1 1 1
14 {} {0.328390014821 0.248897538867 0.559251658767} Si1 2 1
14 {} {0.598524390224 0.331244168241 0.430639476724} Si2 3 1
8 {} {0.551713162753 0.475165407455 0.367844318901} O2 4 1
8 {} {0.332230745519 0.379633865693 0.658603612119} O3 5 1
14 {} {0.264304431277 0.515120691726 0.722588911404} Si3 6 1
14 {} {0.530031418015 0.637962201829 0.374331999343} Si4 7 1
1 {} {0.319426855877 0.125688417763 0.642171836213} H1 8 1
1 {} {0.213108760222 0.260142988519 0.465517166509} H2 9 1
1 {} {0.671183381381 0.256906595175 0.324571466944} H3 10 1
1 {} {0.682469230854 0.356281992191 0.551438648967} H4 11 1
1 {} {0.119976228588 0.49001202588 0.746232234021} H5 12 1
1 {} {0.340758734449 0.545893314101 0.846695628699} H6 13 1
1 {} {0.387317110391 0.670000995365 0.345223859725} H7 14 1
1 {} {0.619059663487 0.702691687636 0.274199838425} H8 15 1
1 {} {0.566287413561 0.690887669315 0.510037943884} H10 16 1
8 {} {0.269669193552 0.644700911478 0.619131593265} O 17 1
1 {} {0.347724402421 0.700715464737 0.620025640574} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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