iterations/neb0_image05_iter131.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.47094635598 0.22831512103 0.487100463611} O1 1 1
14 {} {0.330331339195 0.223590576144 0.569858599638} Si1 2 1
14 {} {0.593403582438 0.333541146602 0.450238848839} Si2 3 1
8 {} {0.53667902737 0.487455167774 0.440795570448} O2 4 1
8 {} {0.319039317957 0.35890380459 0.664085357219} O3 5 1
14 {} {0.280041629682 0.515977630444 0.677234301969} Si3 6 1
14 {} {0.515158871206 0.652527540239 0.430338523047} Si4 7 1
1 {} {0.3305451889 0.107001885574 0.660753743022} H1 8 1
1 {} {0.215470108401 0.220963920217 0.476425931306} H2 9 1
1 {} {0.651113677939 0.280518653192 0.323049560336} H3 10 1
1 {} {0.697903628127 0.327548221696 0.557363399946} H4 11 1
1 {} {0.134438500673 0.532040232752 0.698982616004} H5 12 1
1 {} {0.363361843328 0.581024148701 0.781887054997} H6 13 1
1 {} {0.422398603923 0.774012539357 0.455043063102} H7 14 1
1 {} {0.521174540457 0.67038567374 0.281736942498} H8 15 1
1 {} {0.623327160084 0.697137297065 0.51953634359} H10 16 1
8 {} {0.313161881354 0.592880225829 0.531480109477} O 17 1
1 {} {0.291590795778 0.688694129634 0.525147583453} 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