iterations/neb0_image01_iter74.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 {} {0.46784173023 0.240901924324 0.47284374182} O1 1 1
14 {} {0.328374323573 0.249021259211 0.559479055762} Si1 2 1
14 {} {0.598527532237 0.331502986865 0.430383273588} Si2 3 1
8 {} {0.551609072948 0.475216072051 0.367598964165} O2 4 1
8 {} {0.331652201156 0.379530866336 0.658793944356} O3 5 1
14 {} {0.264034641191 0.515438150282 0.722452139569} Si3 6 1
14 {} {0.530351875919 0.638154134219 0.37414256956} Si4 7 1
1 {} {0.319513765685 0.125921360201 0.642399256782} H1 8 1
1 {} {0.213255208194 0.259975734176 0.465732540899} H2 9 1
1 {} {0.671302878603 0.256770432831 0.324551796136} H3 10 1
1 {} {0.682365805829 0.356292146413 0.551238217929} H4 11 1
1 {} {0.119927287542 0.489517900569 0.746477740588} H5 12 1
1 {} {0.340301568665 0.546388368341 0.846688632152} H6 13 1
1 {} {0.387605140409 0.670109618321 0.344925943692} H7 14 1
1 {} {0.619476142097 0.7028167489 0.274019973318} H8 15 1
1 {} {0.566166010176 0.690722362109 0.50999598646} H10 16 1
8 {} {0.268543650856 0.644082482022 0.619307056595} O 17 1
1 {} {0.349237309757 0.700155393639 0.620027163043} 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