iterations/neb0_image09_iter234.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.47224089572 0.215030417873 0.493992715829} O1 1 1
14 {} {0.333455175589 0.21498970266 0.581661344417} Si1 2 1
14 {} {0.606429456319 0.296478822964 0.445300389105} Si2 3 1
8 {} {0.570118395748 0.451225984734 0.404439406788} O2 4 1
8 {} {0.322440163364 0.349695031067 0.676020799818} O3 5 1
14 {} {0.300386136169 0.512565633304 0.672796763643} Si3 6 1
14 {} {0.511740406533 0.597296676008 0.452352896199} Si4 7 1
1 {} {0.33419329521 0.0968611109859 0.671580238214} H1 8 1
1 {} {0.218956624663 0.211014806066 0.486338254948} H2 9 1
1 {} {0.65903200264 0.228524949377 0.324327318906} H3 10 1
1 {} {0.705760437856 0.296890551397 0.556492789884} H4 11 1
1 {} {0.1556870449 0.543228922529 0.659496295189} H5 12 1
1 {} {0.357945897412 0.567358773942 0.79835184132} H6 13 1
1 {} {0.315993046608 0.914083569639 0.432473763942} H7 14 1
1 {} {0.474820635156 0.673074445076 0.330948261201} H8 15 1
1 {} {0.61463595322 0.666577837289 0.534204111967} H10 16 1
8 {} {0.375641771173 0.579559321358 0.54273876347} O 17 1
1 {} {0.280608783975 0.858061398849 0.467541681327} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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