iterations/neb0_image01_iter181.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 {} {0.464687827349 0.254469943375 0.477104057981} O1 1 1
14 {} {0.327258109288 0.251313160448 0.566670793787} Si1 2 1
14 {} {0.598047160936 0.336073683031 0.426937675211} Si2 3 1
8 {} {0.556681288774 0.476717776508 0.352688172435} O2 4 1
8 {} {0.325372254543 0.376418827225 0.67222312812} O3 5 1
14 {} {0.25585825351 0.513409686521 0.733040762777} Si3 6 1
14 {} {0.537762359456 0.639883042083 0.362542038323} Si4 7 1
1 {} {0.326755501417 0.124224158135 0.644290129271} H1 8 1
1 {} {0.210259777627 0.259618177575 0.474184461131} H2 9 1
1 {} {0.666925846918 0.250295892493 0.327141618869} H3 10 1
1 {} {0.684177335345 0.36710188769 0.544819711444} H4 11 1
1 {} {0.109505724291 0.493960110082 0.751071820539} H5 12 1
1 {} {0.326756334585 0.540784916607 0.861130978476} H6 13 1
1 {} {0.400019706122 0.677087035342 0.318942236564} H7 14 1
1 {} {0.638812268799 0.707275959363 0.276284081502} H8 15 1
1 {} {0.557240385205 0.685362027569 0.504414576604} H10 16 1
8 {} {0.268086644354 0.640706609862 0.628512308853} O 17 1
1 {} {0.35587915075 0.677814951232 0.609059349879} 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