iterations/neb0_image01_iter108.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.467180099807 0.243300961523 0.473440669277} O1 1 1
14 {} {0.328066685756 0.249633201553 0.560585790128} Si1 2 1
14 {} {0.598410225792 0.332312599688 0.430133093858} Si2 3 1
8 {} {0.552834814026 0.475700002099 0.364740897055} O2 4 1
8 {} {0.331105614122 0.379942119924 0.660665754227} O3 5 1
14 {} {0.262469502221 0.514977002236 0.724870082785} Si3 6 1
14 {} {0.531652580492 0.638764391219 0.371571956153} Si4 7 1
1 {} {0.320384381931 0.125974445041 0.642933913412} H1 8 1
1 {} {0.213333250008 0.259319807071 0.466022735242} H2 9 1
1 {} {0.670624182722 0.25498697969 0.32611149369} H3 10 1
1 {} {0.683659803459 0.357097043152 0.550162329913} H4 11 1
1 {} {0.117823165312 0.490478495265 0.747901096172} H5 12 1
1 {} {0.337605879124 0.544826915148 0.850054721752} H6 13 1
1 {} {0.390131123266 0.672593500349 0.340717994643} H7 14 1
1 {} {0.622240585567 0.704436698144 0.272988546054} H8 15 1
1 {} {0.564009067404 0.689145388644 0.509380701206} H10 16 1
8 {} {0.267739102176 0.643966684922 0.62175742377} O 17 1
1 {} {0.350816064807 0.695061722008 0.617018796511} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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