iterations/neb0_image02_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_image02

@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 {} {0.464857733238 0.248244073106 0.487715272438} O1 1 1
14 {} {0.328694422691 0.239959802858 0.579490171126} Si1 2 1
14 {} {0.587029594738 0.341163417243 0.430218886976} Si2 3 1
8 {} {0.529585592102 0.482973235214 0.371437396882} O2 4 1
8 {} {0.320956407892 0.364518445221 0.686080279085} O3 5 1
14 {} {0.253483468402 0.509917376808 0.723309016958} Si3 6 1
14 {} {0.547659456497 0.646417991495 0.365627277344} Si4 7 1
1 {} {0.334783507553 0.11260033762 0.656051592424} H1 8 1
1 {} {0.211022728754 0.24362266177 0.487996510474} H2 9 1
1 {} {0.651380978475 0.266515343104 0.3194430668} H3 10 1
1 {} {0.68416781663 0.370480965848 0.539295993675} H4 11 1
1 {} {0.107267007506 0.492079666261 0.741242945133} H5 12 1
1 {} {0.322486080718 0.557677594539 0.846450335016} H6 13 1
1 {} {0.416098483012 0.705292134689 0.327895272671} H7 14 1
1 {} {0.652404927589 0.684119680303 0.266306711488} H8 15 1
1 {} {0.587721368209 0.701315467926 0.499549781182} H10 16 1
8 {} {0.269576844649 0.620336082744 0.600363006065} O 17 1
1 {} {0.340909673202 0.685283663853 0.602584607847} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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