iterations/neb0_image04_iter171.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 {} {0.466007303581 0.249844031078 0.488234221563} O1 1 1
14 {} {0.325812235804 0.229834373845 0.57160445888} Si1 2 1
14 {} {0.590275977695 0.346422700489 0.442721249365} Si2 3 1
8 {} {0.539294461389 0.498437679752 0.412712253162} O2 4 1
8 {} {0.297931940786 0.351503193261 0.678048842575} O3 5 1
14 {} {0.256913292213 0.508393848148 0.706228368901} Si3 6 1
14 {} {0.557537142391 0.661232220207 0.398144938575} Si4 7 1
1 {} {0.33839682334 0.105460019731 0.651399777899} H1 8 1
1 {} {0.215184543111 0.219651506664 0.472127591287} H2 9 1
1 {} {0.64795247458 0.291603285767 0.316814633297} H3 10 1
1 {} {0.691342299887 0.344733592737 0.553120238842} H4 11 1
1 {} {0.111310183215 0.518402215848 0.737846594505} H5 12 1
1 {} {0.341883013615 0.554581705974 0.819682109463} H6 13 1
1 {} {0.430113847866 0.733020605275 0.417104557862} H7 14 1
1 {} {0.608317685872 0.690989710344 0.262442498934} H8 15 1
1 {} {0.651404587584 0.711135300573 0.500763677336} H10 16 1
8 {} {0.294762098279 0.59108805316 0.568837625128} O 17 1
1 {} {0.245646138287 0.666183810379 0.533224430062} 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