iterations/neb0_image01_iter239.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 {} {0.462509730099 0.259387165031 0.47951222528} O1 1 1
14 {} {0.327269210033 0.249776415316 0.571098893123} Si1 2 1
14 {} {0.596097587238 0.33843614346 0.425845546526} Si2 3 1
8 {} {0.555530447881 0.477678398352 0.348947499324} O2 4 1
8 {} {0.321721647566 0.370728094408 0.68189738882} O3 5 1
14 {} {0.253449716135 0.51192522158 0.733591230609} Si3 6 1
14 {} {0.54046760094 0.641277599972 0.358624379288} Si4 7 1
1 {} {0.33145073359 0.120257040528 0.644577409757} H1 8 1
1 {} {0.208693329354 0.259005458162 0.480843952017} H2 9 1
1 {} {0.663692666855 0.250781956845 0.327015062216} H3 10 1
1 {} {0.683110036367 0.371446915938 0.542361248951} H4 11 1
1 {} {0.106580406682 0.493932114902 0.748577841542} H5 12 1
1 {} {0.32148929454 0.545485097338 0.861745234104} H6 13 1
1 {} {0.406480505944 0.680391424255 0.306823368486} H7 14 1
1 {} {0.648938143553 0.706661664471 0.279675887096} H8 15 1
1 {} {0.552694581974 0.686152589892 0.501576431126} H10 16 1
8 {} {0.270922333493 0.634598713594 0.624415945507} O 17 1
1 {} {0.35898792052 0.674595725459 0.613928336442} 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