iterations/neb0_image02_iter20.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 {} {0.468751925797 0.238145708968 0.474385076757} O1 1 1
14 {} {0.329123277251 0.246024977102 0.56156362487} Si1 2 1
14 {} {0.599767881351 0.330123196156 0.431923688739} Si2 3 1
8 {} {0.551264039826 0.476248241781 0.372160072852} O2 4 1
8 {} {0.332327514908 0.37697759935 0.660473189083} O3 5 1
14 {} {0.270632717055 0.517425189669 0.719197880901} Si3 6 1
14 {} {0.524176574217 0.639367757595 0.378246863709} Si4 7 1
1 {} {0.320656670669 0.122232223595 0.645242197083} H1 8 1
1 {} {0.213735767125 0.255048523487 0.466352788834} H2 9 1
1 {} {0.672043787349 0.247227826798 0.329340218773} H3 10 1
1 {} {0.687387075959 0.344398550932 0.553961251999} H4 11 1
1 {} {0.1242128181 0.495640447216 0.736361144495} H5 12 1
1 {} {0.34248064418 0.539123224599 0.849960203841} H6 13 1
1 {} {0.387047829068 0.695309274845 0.352561436659} H7 14 1
1 {} {0.60355157002 0.701724650531 0.27180999748} H8 15 1
1 {} {0.564856095299 0.68517015862 0.51315719006} H10 16 1
8 {} {0.282347011236 0.636433316445 0.609930171504} O 17 1
1 {} {0.3357229436 0.725897098014 0.604430989838} 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