iterations/neb0_image04_iter12.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 {} {0.469020744172 0.229454595766 0.481811319618} O1 1 1
14 {} {0.331261837223 0.232950261638 0.568833188329} Si1 2 1
14 {} {0.602439824617 0.316593174914 0.437286925325} Si2 3 1
8 {} {0.555483975388 0.466501533006 0.38210552851} O2 4 1
8 {} {0.331338310774 0.372853744698 0.666917821919} O3 5 1
14 {} {0.27838993481 0.525345485996 0.698542799746} Si3 6 1
14 {} {0.510665585035 0.634109643202 0.400507598682} Si4 7 1
1 {} {0.328595742658 0.115699611048 0.659828379425} H1 8 1
1 {} {0.214632890656 0.238112601535 0.476569099646} H2 9 1
1 {} {0.668054929945 0.238840310775 0.327521336206} H3 10 1
1 {} {0.69384467753 0.330700837978 0.555352594122} H4 11 1
1 {} {0.125846465614 0.506736846561 0.712461788154} H5 12 1
1 {} {0.344291275847 0.549978234992 0.83629413034} H6 13 1
1 {} {0.367075046388 0.763627814978 0.375082429359} H7 14 1
1 {} {0.567422809412 0.69354320865 0.279643462545} H8 15 1
1 {} {0.58275811569 0.678910926489 0.525462579514} H10 16 1
8 {} {0.319773909512 0.641817348922 0.584508072094} O 17 1
1 {} {0.31919006045 0.736741784783 0.562328948826} 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