iterations/neb0_image02_iter228.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.459691054372 0.261225148816 0.491237766352} O1 1 1
14 {} {0.327046421922 0.239203636538 0.585342168823} Si1 2 1
14 {} {0.58342055714 0.347944845323 0.428767962634} Si2 3 1
8 {} {0.52962185932 0.490485485969 0.367119752576} O2 4 1
8 {} {0.313857231495 0.356960802933 0.699199184368} O3 5 1
14 {} {0.245948317777 0.50407426648 0.730279672212} Si3 6 1
14 {} {0.558962272777 0.652324598315 0.35768676129} Si4 7 1
1 {} {0.343023671086 0.109113741108 0.655991752636} H1 8 1
1 {} {0.207354990426 0.24070800958 0.496424091245} H2 9 1
1 {} {0.642389568941 0.268521118799 0.318042160877} H3 10 1
1 {} {0.683269362639 0.37785857477 0.535486999993} H4 11 1
1 {} {0.0991359493802 0.488409706747 0.745819362766} H5 12 1
1 {} {0.312455085048 0.554015402936 0.853705211683} H6 13 1
1 {} {0.434584289718 0.719222902105 0.311857001601} H7 14 1
1 {} {0.670389031889 0.68055588002 0.262212723924} H8 15 1
1 {} {0.595933623587 0.706372567257 0.492617056529} H10 16 1
8 {} {0.262604977815 0.609029881914 0.603832365906} O 17 1
1 {} {0.340397956102 0.666491476546 0.595436026049} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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