iterations/neb0_image03_iter60.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 {} {0.468352801193 0.230843891393 0.479911300844} O1 1 1
14 {} {0.330395334532 0.238559606382 0.569184149303} Si1 2 1
14 {} {0.590955685869 0.331367756478 0.43438604797} Si2 3 1
8 {} {0.531155461238 0.475876233021 0.386510086184} O2 4 1
8 {} {0.330500733986 0.371775026518 0.664614990459} O3 5 1
14 {} {0.272495332651 0.518731732383 0.708204892657} Si3 6 1
14 {} {0.527701908473 0.6410444081 0.3898622581} Si4 7 1
1 {} {0.328273105406 0.120232144144 0.659557676327} H1 8 1
1 {} {0.212668826004 0.240228500819 0.476866673625} H2 9 1
1 {} {0.658767061728 0.265882621322 0.319453683034} H3 10 1
1 {} {0.684224032215 0.351183359066 0.549508107206} H4 11 1
1 {} {0.124169438618 0.514845359825 0.720277695707} H5 12 1
1 {} {0.338571973421 0.560669942118 0.834374140879} H6 13 1
1 {} {0.389764441313 0.694140861777 0.373972206883} H7 14 1
1 {} {0.605577943623 0.690423524899 0.27392712564} H8 15 1
1 {} {0.59074485568 0.690998072258 0.515501984356} H10 16 1
8 {} {0.315296593448 0.620399878684 0.58409528619} O 17 1
1 {} {0.31047058342 0.715315038766 0.59084968808} 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