iterations/neb0_image01_iter211.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 {} {0.463179963898 0.257357191536 0.478369597695} O1 1 1
14 {} {0.327346786654 0.250387710542 0.569130723013} Si1 2 1
14 {} {0.5965425433 0.337270205281 0.426342778094} Si2 3 1
8 {} {0.556055415534 0.47712341917 0.350250234965} O2 4 1
8 {} {0.322518211384 0.373820646216 0.678368214567} O3 5 1
14 {} {0.254403407359 0.512612848644 0.73315121939} Si3 6 1
14 {} {0.539292812778 0.64066135086 0.360039436136} Si4 7 1
1 {} {0.329588425738 0.122396063798 0.644407634065} H1 8 1
1 {} {0.210034696606 0.259429348228 0.478008797342} H2 9 1
1 {} {0.665163475534 0.250723265821 0.327643673713} H3 10 1
1 {} {0.683568932057 0.369379629082 0.542833344949} H4 11 1
1 {} {0.107958842146 0.493776537164 0.750325013431} H5 12 1
1 {} {0.323217091557 0.543239550659 0.861532499036} H6 13 1
1 {} {0.404631897604 0.678861092305 0.311849892836} H7 14 1
1 {} {0.644676952014 0.707301264816 0.277774447289} H8 15 1
1 {} {0.554194487237 0.685418098833 0.502951740505} H10 16 1
8 {} {0.26958343722 0.637346283477 0.626124872851} O 17 1
1 {} {0.358128533199 0.675413280878 0.611953761485} 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