iterations/neb0_image03_iter16.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 {} {0.4693012429 0.23247992306 0.478659671939} O1 1 1
14 {} {0.330367607378 0.241081749709 0.567525372996} Si1 2 1
14 {} {0.600639093936 0.323282273772 0.435030991843} Si2 3 1
8 {} {0.551391272093 0.473638279569 0.378314825516} O2 4 1
8 {} {0.332142967946 0.373054154472 0.661700400705} O3 5 1
14 {} {0.274011202718 0.52163986994 0.71079792528} Si3 6 1
14 {} {0.511537380153 0.640282124119 0.389034166733} Si4 7 1
1 {} {0.325316273786 0.118191374983 0.654076192967} H1 8 1
1 {} {0.214025687452 0.244843408767 0.472243651096} H2 9 1
1 {} {0.669632773396 0.242249487932 0.328272514358} H3 10 1
1 {} {0.691227386511 0.336169048588 0.554816945949} H4 11 1
1 {} {0.125898744637 0.502968912773 0.721694315909} H5 12 1
1 {} {0.343091421156 0.545972676044 0.840888875085} H6 13 1
1 {} {0.382421461382 0.726869607243 0.366678767049} H7 14 1
1 {} {0.58567926969 0.697566908858 0.274142824017} H8 15 1
1 {} {0.574615448589 0.681065490621 0.520293337276} H10 16 1
8 {} {0.308016217993 0.640640340586 0.592705362258} O 17 1
1 {} {0.320770682128 0.730522339428 0.58418185082} 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