iterations/neb0_image02_iter121.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.467918458313 0.239914877755 0.480530235801} O1 1 1
14 {} {0.329730103023 0.242482695348 0.569115940887} Si1 2 1
14 {} {0.593344367482 0.334002827137 0.431637691211} Si2 3 1
8 {} {0.538186056115 0.477142283639 0.374120036199} O2 4 1
8 {} {0.328240212015 0.372700264162 0.669135419222} O3 5 1
14 {} {0.262598114966 0.515479255843 0.717113548817} Si3 6 1
14 {} {0.535025896237 0.641777386667 0.375086170468} Si4 7 1
1 {} {0.32692131351 0.119194186184 0.652491394003} H1 8 1
1 {} {0.21261766048 0.247756837837 0.477210295493} H2 9 1
1 {} {0.660813923172 0.261152083687 0.321406517042} H3 10 1
1 {} {0.684024639778 0.35865710786 0.547372432153} H4 11 1
1 {} {0.117256613929 0.495650206937 0.738217997202} H5 12 1
1 {} {0.334139389885 0.55676998539 0.841124733396} H6 13 1
1 {} {0.396618614407 0.690062197456 0.347819138809} H7 14 1
1 {} {0.627231874729 0.693282073689 0.269744415422} H8 15 1
1 {} {0.579937280414 0.693313414799 0.50848783281} H10 16 1
8 {} {0.275724503249 0.630631297703 0.599799999909} O 17 1
1 {} {0.339757090657 0.702549001095 0.61064422189} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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