iterations/neb0_image01_iter59.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.46774769716 0.240396464718 0.472369870651} O1 1 1
14 {} {0.328407315496 0.248964450737 0.559105607299} Si1 2 1
14 {} {0.598438405509 0.331319011927 0.430898766555} Si2 3 1
8 {} {0.551645421229 0.475194519552 0.368285840575} O2 4 1
8 {} {0.333353222312 0.379662654559 0.658283898205} O3 5 1
14 {} {0.264886817035 0.514994229063 0.722768121828} Si3 6 1
14 {} {0.5296231964 0.637980836003 0.374279188701} Si4 7 1
1 {} {0.319311756989 0.125297200952 0.641592635984} H1 8 1
1 {} {0.213190537081 0.260217440543 0.465049881109} H2 9 1
1 {} {0.671162105247 0.256568884602 0.325375501743} H3 10 1
1 {} {0.682794735123 0.355557661818 0.551465044445} H4 11 1
1 {} {0.120110707993 0.491034281055 0.745891674641} H5 12 1
1 {} {0.341194314954 0.544470720666 0.847069873523} H6 13 1
1 {} {0.387577588664 0.670346039012 0.345651347356} H7 14 1
1 {} {0.618391194062 0.702935947403 0.273666942556} H8 15 1
1 {} {0.565649839623 0.690616120957 0.510238008641} H10 16 1
8 {} {0.26996490025 0.644199049267 0.619438884049} O 17 1
1 {} {0.346636392718 0.702762440861 0.619626901224} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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