iterations/neb0_image04_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_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 {} {0.465059907852 0.254913369627 0.488732896002} O1 1 1
14 {} {0.325010040013 0.22882006322 0.571263001611} Si1 2 1
14 {} {0.592339249864 0.348897937836 0.444677000023} Si2 3 1
8 {} {0.546171934282 0.503054900761 0.418569863971} O2 4 1
8 {} {0.29138266695 0.348779422958 0.677580417348} O3 5 1
14 {} {0.251209633512 0.505408566798 0.704251869748} Si3 6 1
14 {} {0.568296272698 0.664546846722 0.398908743611} Si4 7 1
1 {} {0.341165711435 0.10255918591 0.648719463252} H1 8 1
1 {} {0.216577139774 0.21786810649 0.470664909746} H2 9 1
1 {} {0.646977637584 0.29187217948 0.317832365454} H3 10 1
1 {} {0.695265397432 0.345323899879 0.553567088749} H4 11 1
1 {} {0.107851473389 0.51715426406 0.745542287782} H5 12 1
1 {} {0.342891798018 0.556920515149 0.809448732882} H6 13 1
1 {} {0.438378124278 0.733051971795 0.422804518597} H7 14 1
1 {} {0.612240566048 0.690578488187 0.259872685642} H8 15 1
1 {} {0.671654081891 0.71337515986 0.494937696806} H10 16 1
8 {} {0.27623072684 0.58581767758 0.561369067351} O 17 1
1 {} {0.221383656904 0.663575311447 0.542315525669} 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