iterations/neb0_image03_iter199.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.457792211429 0.264653094396 0.492381503563} O1 1 1
14 {} {0.324134928195 0.236905152529 0.582397750281} Si1 2 1
14 {} {0.582684088119 0.351072040583 0.430764909788} Si2 3 1
8 {} {0.530841741118 0.494490657007 0.370021055233} O2 4 1
8 {} {0.306222425326 0.350473813602 0.700678357855} O3 5 1
14 {} {0.259470545564 0.503780201561 0.734696746771} Si3 6 1
14 {} {0.562519140612 0.656699385491 0.361897317261} Si4 7 1
1 {} {0.339793774912 0.105199076932 0.649252291782} H1 8 1
1 {} {0.206233874153 0.239532274216 0.491073856487} H2 9 1
1 {} {0.640478356302 0.270295117546 0.31985892767} H3 10 1
1 {} {0.683323476885 0.37573346235 0.53821145759} H4 11 1
1 {} {0.109697317004 0.512637575393 0.733687610494} H5 12 1
1 {} {0.317338573991 0.536348262512 0.867633651638} H6 13 1
1 {} {0.435634522546 0.725627066435 0.324963184721} H7 14 1
1 {} {0.663867281973 0.682067678595 0.255489453348} H8 15 1
1 {} {0.611378483682 0.708577896185 0.493424270635} H10 16 1
8 {} {0.32015000901 0.613369111897 0.625691514522} O 17 1
1 {} {0.258525457426 0.64505619189 0.558933887783} 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