iterations/neb0_image01_iter115.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 {} {0.467239453456 0.243959047454 0.473603603798} O1 1 1
14 {} {0.328096823221 0.249838843516 0.560898982399} Si1 2 1
14 {} {0.598550705228 0.332619027292 0.429936309376} Si2 3 1
8 {} {0.553147417045 0.475759937214 0.364168506265} O2 4 1
8 {} {0.330646684523 0.379669616743 0.661160555262} O3 5 1
14 {} {0.262303894979 0.514988248014 0.725385290756} Si3 6 1
14 {} {0.532162362114 0.638804332303 0.371157081704} Si4 7 1
1 {} {0.32058793352 0.125962736363 0.642971490109} H1 8 1
1 {} {0.213221754181 0.259339066593 0.466514108427} H2 9 1
1 {} {0.670355132627 0.254444808525 0.326276196486} H3 10 1
1 {} {0.683679421388 0.357594421755 0.549860696401} H4 11 1
1 {} {0.117783363425 0.491057377758 0.747967930031} H5 12 1
1 {} {0.336905144903 0.543882053087 0.851048990731} H6 13 1
1 {} {0.39050410599 0.672989703372 0.339515469263} H7 14 1
1 {} {0.622901753949 0.704688018588 0.273129411106} H8 15 1
1 {} {0.563620864086 0.688845951254 0.509089608722} H10 16 1
8 {} {0.267644590939 0.643957023247 0.622289405498} O 17 1
1 {} {0.350734713997 0.694117748789 0.616084355887} 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