iterations/neb0_image01_iter140.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 {} {0.466514424648 0.248188607826 0.475609487805} O1 1 1
14 {} {0.327559997157 0.250261581144 0.563255299289} Si1 2 1
14 {} {0.598397740917 0.33385540619 0.428432453044} Si2 3 1
8 {} {0.554735475646 0.476218335115 0.359085161057} O2 4 1
8 {} {0.328366667897 0.378816153892 0.665559039459} O3 5 1
14 {} {0.259202380622 0.514542714183 0.728620319431} Si3 6 1
14 {} {0.534666333187 0.639176260522 0.367853114978} Si4 7 1
1 {} {0.323001702255 0.125131100153 0.643759838529} H1 8 1
1 {} {0.211698192751 0.259891093166 0.469795080011} H2 9 1
1 {} {0.669086631466 0.252749535426 0.325823689199} H3 10 1
1 {} {0.68352118575 0.362656071563 0.547544402789} H4 11 1
1 {} {0.113379207617 0.492289760397 0.749606548204} H5 12 1
1 {} {0.333163409768 0.540688092955 0.855365074959} H6 13 1
1 {} {0.39424220039 0.672835987436 0.331616063471} H7 14 1
1 {} {0.6299492119 0.706111359158 0.274618673696} H8 15 1
1 {} {0.561873886377 0.688174200747 0.507505025117} H10 16 1
8 {} {0.267865122605 0.643717111501 0.626265583847} O 17 1
1 {} {0.352862266038 0.687214568918 0.610743104097} 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