iterations/neb0_image03_iter58.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 {} {0.468305480166 0.230428822814 0.479775321973} O1 1 1
14 {} {0.330268924233 0.238812686088 0.56911859325} Si1 2 1
14 {} {0.590983798843 0.331370823283 0.434453061534} Si2 3 1
8 {} {0.531382328751 0.47576232249 0.386303773553} O2 4 1
8 {} {0.330968313256 0.372233228378 0.664194328902} O3 5 1
14 {} {0.272626015704 0.519151416637 0.707804590531} Si3 6 1
14 {} {0.527541270952 0.641265420371 0.390010670702} Si4 7 1
1 {} {0.328344695242 0.120399891225 0.65947576371} H1 8 1
1 {} {0.212592724584 0.240251727883 0.476575254203} H2 9 1
1 {} {0.659038637903 0.265287091408 0.319643593546} H3 10 1
1 {} {0.684684582031 0.350821183758 0.549766982101} H4 11 1
1 {} {0.124281000822 0.514916299724 0.720157918528} H5 12 1
1 {} {0.338715751879 0.560566995097 0.834118120773} H6 13 1
1 {} {0.389537177134 0.694052411758 0.374621181673} H7 14 1
1 {} {0.604716801505 0.690627065439 0.273939615552} H8 15 1
1 {} {0.590145170206 0.690643505187 0.515801832829} H10 16 1
8 {} {0.315049635861 0.619828309349 0.584404902489} O 17 1
1 {} {0.310903803003 0.716098758922 0.590892484446} 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