iterations/neb0_image04_iter102.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.467276217167 0.233982425489 0.489638501402} O1 1 1
14 {} {0.329255259405 0.228462849251 0.577312471344} Si1 2 1
14 {} {0.583388342792 0.34070093192 0.440808170602} Si2 3 1
8 {} {0.518115243791 0.486054394778 0.403082957706} O2 4 1
8 {} {0.322009233079 0.356513835149 0.681599903027} O3 5 1
14 {} {0.278358691239 0.512987204864 0.701896671578} Si3 6 1
14 {} {0.527913921356 0.650486661078 0.400724944181} Si4 7 1
1 {} {0.329714387522 0.102743343984 0.657389177688} H1 8 1
1 {} {0.211361959939 0.232959911392 0.485224147183} H2 9 1
1 {} {0.644887487117 0.284114169606 0.318984576193} H3 10 1
1 {} {0.683150633759 0.351462691754 0.551080796258} H4 11 1
1 {} {0.130718267854 0.532038730109 0.693063215175} H5 12 1
1 {} {0.341757931687 0.560229737645 0.82699931466} H6 13 1
1 {} {0.405108401531 0.733879946272 0.393948538285} H7 14 1
1 {} {0.594102167131 0.682220187085 0.270308117087} H8 15 1
1 {} {0.605874146602 0.701117972927 0.518558540284} H10 16 1
8 {} {0.343125699085 0.603357928766 0.577902024357} O 17 1
1 {} {0.293968107898 0.679205022173 0.542535922034} 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