iterations/neb0_image01_iter214.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 {} {0.463612008627 0.256791495129 0.47802856213} O1 1 1
14 {} {0.327289116083 0.250704389849 0.568783777593} Si1 2 1
14 {} {0.596714821959 0.337100218104 0.426470751432} Si2 3 1
8 {} {0.555970709256 0.477062347696 0.350908871581} O2 4 1
8 {} {0.323332616696 0.374134192437 0.677080166663} O3 5 1
14 {} {0.254751849852 0.512680836932 0.733127133517} Si3 6 1
14 {} {0.539327061047 0.640521321507 0.360666407494} Si4 7 1
1 {} {0.329059795773 0.122785729586 0.644281727198} H1 8 1
1 {} {0.210147293413 0.259339642501 0.477271957013} H2 9 1
1 {} {0.665466257645 0.250539568442 0.327717030022} H3 10 1
1 {} {0.683689151118 0.368719219134 0.543203286371} H4 11 1
1 {} {0.108373533479 0.494095162279 0.750419809892} H5 12 1
1 {} {0.323894005479 0.542720982776 0.861433332906} H6 13 1
1 {} {0.40358172688 0.67869139287 0.313269586891} H7 14 1
1 {} {0.64328902741 0.707271226083 0.277384587661} H8 15 1
1 {} {0.554635202758 0.685221177343 0.503313107859} H10 16 1
8 {} {0.269445519574 0.637928837166 0.62624656648} O 17 1
1 {} {0.357506215063 0.676210060322 0.611451218931} 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