iterations/neb0_image04_iter100.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.467352817129 0.233484756612 0.489001284972} O1 1 1
14 {} {0.32929697431 0.22879828694 0.577380003005} Si1 2 1
14 {} {0.583468994422 0.340265100287 0.440388818627} Si2 3 1
8 {} {0.517743955754 0.485173285668 0.403078186186} O2 4 1
8 {} {0.322504867516 0.357163924768 0.681043001457} O3 5 1
14 {} {0.278711463333 0.513559228809 0.701282532654} Si3 6 1
14 {} {0.527104378058 0.650329487824 0.401091801165} Si4 7 1
1 {} {0.329539767359 0.103726162042 0.658297254697} H1 8 1
1 {} {0.212021802541 0.23326638855 0.485115304703} H2 9 1
1 {} {0.645853719767 0.283577911514 0.318564765241} H3 10 1
1 {} {0.682933515657 0.351026638941 0.551148477241} H4 11 1
1 {} {0.130762493774 0.531857350596 0.693687699853} H5 12 1
1 {} {0.341351349772 0.560492060528 0.82727155157} H6 13 1
1 {} {0.403820853261 0.733290892512 0.393586146036} H7 14 1
1 {} {0.593483064854 0.682089239794 0.270838790164} H8 15 1
1 {} {0.605503202809 0.70022758983 0.518742527813} H10 16 1
8 {} {0.342944986105 0.603839194105 0.578034383544} O 17 1
1 {} {0.295687896204 0.680350447138 0.542505457665} 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