iterations/neb0_image01_iter29.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 {} {0.4678911033 0.241878507318 0.47190144378} O1 1 1
14 {} {0.328557296999 0.249615796678 0.558187860355} Si1 2 1
14 {} {0.599609095998 0.331265161476 0.431165661634} Si2 3 1
8 {} {0.552579807998 0.476033049649 0.368082121783} O2 4 1
8 {} {0.333279574148 0.379405452899 0.658953872176} O3 5 1
14 {} {0.267512839268 0.51548348997 0.724516899247} Si3 6 1
14 {} {0.529276223571 0.6393229351 0.372618797688} Si4 7 1
1 {} {0.318005586869 0.124935530096 0.639341575521} H1 8 1
1 {} {0.214067506834 0.261119987719 0.463229396736} H2 9 1
1 {} {0.673072918481 0.25169794115 0.329672312826} H3 10 1
1 {} {0.684322832181 0.350637243497 0.552316736996} H4 11 1
1 {} {0.122981494048 0.491614970332 0.745505076062} H5 12 1
1 {} {0.341380032859 0.536192530425 0.852474016148} H6 13 1
1 {} {0.388431367158 0.676579619453 0.343392829598} H7 14 1
1 {} {0.615615548669 0.704940546618 0.26958405722} H8 15 1
1 {} {0.560616708454 0.688447345683 0.510887476909} H10 16 1
8 {} {0.270085550144 0.644843795897 0.622099395703} O 17 1
1 {} {0.342800648099 0.708504042273 0.61712845764} 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