./iterations/neb0_image01_iter153.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 {} {0.465561869631 0.250990833092 0.476425342572} O1 1 1
14 {} {0.327360750452 0.25090242287 0.565417225185} Si1 2 1
14 {} {0.597560290447 0.335085457158 0.427552672401} Si2 3 1
8 {} {0.555495153233 0.476367808904 0.355533198569} O2 4 1
8 {} {0.326042744944 0.37799965826 0.668851316244} O3 5 1
14 {} {0.257227022815 0.514197274995 0.730677032032} Si3 6 1
14 {} {0.537174442923 0.639311368144 0.36532849735} Si4 7 1
1 {} {0.324934577209 0.124717618744 0.643922505841} H1 8 1
1 {} {0.211267978307 0.259946405148 0.472568139046} H2 9 1
1 {} {0.667824011958 0.25261278171 0.326379130396} H3 10 1
1 {} {0.683656209219 0.365647715907 0.545351309136} H4 11 1
1 {} {0.111639358512 0.492732365112 0.750296440894} H5 12 1
1 {} {0.330072305639 0.540472569925 0.857841909564} H6 13 1
1 {} {0.397216278716 0.672992935855 0.326176363212} H7 14 1
1 {} {0.635043094158 0.706804774844 0.275807023089} H8 15 1
1 {} {0.559910165436 0.687241438044 0.5057406458} H10 16 1
8 {} {0.267327589541 0.643311656869 0.627934229174} O 17 1
1 {} {0.354772143332 0.681182802795 0.609254958189} 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