iterations/neb0_image05_iter167.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.474464943921 0.235666474498 0.487691890789} O1 1 1
14 {} {0.330664639808 0.226573340654 0.564277756922} Si1 2 1
14 {} {0.595982772549 0.341875171167 0.462128446657} Si2 3 1
8 {} {0.539249891951 0.494732078547 0.483163576499} O2 4 1
8 {} {0.297803705268 0.361918972771 0.649630837446} O3 5 1
14 {} {0.255849808771 0.519781705715 0.663896124941} Si3 6 1
14 {} {0.55213609054 0.652351522206 0.437161466558} Si4 7 1
1 {} {0.338217251072 0.116887954127 0.662547332119} H1 8 1
1 {} {0.225630898606 0.202948893189 0.462029387946} H2 9 1
1 {} {0.647243859758 0.324508381122 0.324074893762} H3 10 1
1 {} {0.701254338386 0.314282481158 0.561809201289} H4 11 1
1 {} {0.135130637352 0.527048424714 0.749155363064} H5 12 1
1 {} {0.366704833714 0.590408344269 0.731671669192} H6 13 1
1 {} {0.453941991552 0.728868229767 0.517745700086} H7 14 1
1 {} {0.516717712856 0.665417053377 0.292898565289} H8 15 1
1 {} {0.690601320853 0.705987005534 0.465553487732} H10 16 1
8 {} {0.222065020693 0.589048168395 0.516138072405} O 17 1
1 {} {0.266426297925 0.67421372981 0.499484351953} 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