iterations/neb0_image05_iter294.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.468092375879 0.282509922201 0.493778069621} O1 1 1
14 {} {0.325352182078 0.237029549463 0.559161534176} Si1 2 1
14 {} {0.617168250366 0.349299779439 0.475001986328} Si2 3 1
8 {} {0.614098747077 0.505316626136 0.528563017493} O2 4 1
8 {} {0.245087489445 0.366470833538 0.619205516646} O3 5 1
14 {} {0.227483692793 0.527216435521 0.64907586959} Si3 6 1
14 {} {0.578037655166 0.65413904032 0.466979762044} Si4 7 1
1 {} {0.347084423901 0.138523247201 0.669283353707} H1 8 1
1 {} {0.243901173185 0.178476274976 0.44944659294} H2 9 1
1 {} {0.648937931205 0.347552168354 0.329126161177} H3 10 1
1 {} {0.715457331624 0.273426432232 0.556486291292} H4 11 1
1 {} {0.119753666088 0.554661992017 0.749170748332} H5 12 1
1 {} {0.360999822719 0.566469109401 0.699538603234} H6 13 1
1 {} {0.54948334731 0.747746439709 0.58041852413} H7 14 1
1 {} {0.460535805819 0.645788913884 0.376242142709} H8 15 1
1 {} {0.698436175933 0.703239591197 0.387809200051} H10 16 1
8 {} {0.18387660871 0.61422321454 0.515203250872} O 17 1
1 {} {0.20629939578 0.580428596436 0.426567638669} 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