iterations/neb0_image02_iter109.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 {} {0.467604347269 0.238382285525 0.479393865253} O1 1 1
14 {} {0.329474807813 0.242719190215 0.568112212023} Si1 2 1
14 {} {0.593493472923 0.333154850134 0.432088090354} Si2 3 1
8 {} {0.53922304341 0.476628471847 0.374159074512} O2 4 1
8 {} {0.329824251398 0.373726471079 0.667059590663} O3 5 1
14 {} {0.263644283263 0.516015368083 0.716288196468} Si3 6 1
14 {} {0.533302422978 0.641071598035 0.376225690761} Si4 7 1
1 {} {0.326039858684 0.11986906358 0.651803484784} H1 8 1
1 {} {0.213221027335 0.24802035073 0.475132454992} H2 9 1
1 {} {0.662217711119 0.261131193386 0.321941117628} H3 10 1
1 {} {0.684417250481 0.356536367171 0.548379632478} H4 11 1
1 {} {0.118263898173 0.496069025142 0.73774567497} H5 12 1
1 {} {0.335836289006 0.557882595124 0.839697730257} H6 13 1
1 {} {0.394454539568 0.687423056186 0.351158148019} H7 14 1
1 {} {0.623470908636 0.694790690234 0.270487628767} H8 15 1
1 {} {0.578851881138 0.69202113933 0.509586904573} H10 16 1
8 {} {0.276944094353 0.632123563407 0.599414428527} O 17 1
1 {} {0.339802021087 0.704952707501 0.612384085498} 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