iterations/neb0_image04_iter68.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 {} {0.467733242276 0.229073572807 0.483494198357} O1 1 1
14 {} {0.330649969349 0.232210883488 0.573899379648} Si1 2 1
14 {} {0.586626822218 0.333650958557 0.438167306102} Si2 3 1
8 {} {0.520479850791 0.479630953793 0.402583823475} O2 4 1
8 {} {0.326685906258 0.363896118279 0.673218609277} O3 5 1
14 {} {0.278482288613 0.517487166317 0.700999593953} Si3 6 1
14 {} {0.522722292301 0.645495259929 0.404953633248} Si4 7 1
1 {} {0.330199404775 0.114801877977 0.664850974801} H1 8 1
1 {} {0.213069034437 0.234044467004 0.48209825587} H2 9 1
1 {} {0.651975230289 0.276531227629 0.317587674675} H3 10 1
1 {} {0.683013296035 0.350091706024 0.550285624828} H4 11 1
1 {} {0.129722582998 0.528211933894 0.70145719813} H5 12 1
1 {} {0.338173692332 0.56267111301 0.829529063022} H6 13 1
1 {} {0.3960628318 0.72709401734 0.393166090502} H7 14 1
1 {} {0.584626905288 0.683271482019 0.275922177473} H8 15 1
1 {} {0.60390607042 0.69378208783 0.519585427968} H10 16 1
8 {} {0.340346004762 0.607872439036 0.576851019967} O 17 1
1 {} {0.305610701453 0.692700699016 0.542407941405} 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