iterations/neb0_image08_iter276.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image08

@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 {} {0.474278780932 0.214275273082 0.493373938841} O1 1 1
14 {} {0.333465376301 0.215323333808 0.578831381677} Si1 2 1
14 {} {0.612324719329 0.293807245743 0.453314531467} Si2 3 1
8 {} {0.585903319357 0.453818642604 0.428468566207} O2 4 1
8 {} {0.316024794043 0.353117688146 0.66770994603} O3 5 1
14 {} {0.297285338399 0.515975051973 0.660127876886} Si3 6 1
14 {} {0.506516330217 0.596398691307 0.444379858162} Si4 7 1
1 {} {0.335123655772 0.10183513092 0.67487276048} H1 8 1
1 {} {0.221873559254 0.205206729 0.480451472473} H2 9 1
1 {} {0.663350841805 0.236510693986 0.327056771528} H3 10 1
1 {} {0.709888671413 0.278374225277 0.563912705394} H4 11 1
1 {} {0.152662538397 0.549655169382 0.659172894503} H5 12 1
1 {} {0.367945695445 0.57433646532 0.77711327375} H6 13 1
1 {} {0.316445684429 0.916221308859 0.472959602554} H7 14 1
1 {} {0.475543562369 0.650879532477 0.3101739178} H8 15 1
1 {} {0.593818440828 0.6887913146 0.521857596972} H10 16 1
8 {} {0.363393338228 0.576145883753 0.521531453437} O 17 1
1 {} {0.284241510906 0.851845479778 0.495749219907} 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