iterations/neb0_image01_iter5.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 {} {0.467157507004 0.24494280416 0.471496988856} O1 1 1
14 {} {0.327477703454 0.251696766984 0.556023136274} Si1 2 1
14 {} {0.60291621839 0.328650393489 0.431976328265} Si2 3 1
8 {} {0.564283013127 0.473846061286 0.365090144907} O2 4 1
8 {} {0.331367653076 0.378246928964 0.657055888735} O3 5 1
14 {} {0.266065612017 0.512009306815 0.730610187288} Si3 6 1
14 {} {0.524314368954 0.63604342419 0.369896016339} Si4 7 1
1 {} {0.316145026591 0.127719493473 0.637171509963} H1 8 1
1 {} {0.213794597333 0.265819513596 0.460700079859} H2 9 1
1 {} {0.67570547862 0.249063158912 0.330151082518} H3 10 1
1 {} {0.684581153159 0.350925453679 0.554551367429} H4 11 1
1 {} {0.120721451489 0.486741582228 0.749295870821} H5 12 1
1 {} {0.341311791196 0.530061202435 0.855894930474} H6 13 1
1 {} {0.387710755399 0.685845293368 0.332755105471} H7 14 1
1 {} {0.612893998213 0.704278517449 0.272807779886} H8 15 1
1 {} {0.559045315082 0.690294704547 0.505731110799} H10 16 1
8 {} {0.275003459139 0.64576775908 0.633638347941} O 17 1
1 {} {0.339591038482 0.710565596288 0.616212123318} 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