iterations/neb0_image01_iter121.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 {} {0.467300764422 0.244556683465 0.473871407952} O1 1 1
14 {} {0.328149573128 0.249831800861 0.56098044379} Si1 2 1
14 {} {0.598634624323 0.332584947371 0.429764926388} Si2 3 1
8 {} {0.553507578588 0.475848425116 0.363793183904} O2 4 1
8 {} {0.330268400759 0.37950404862 0.661532548742} O3 5 1
14 {} {0.262152539002 0.514773353599 0.725683531531} Si3 6 1
14 {} {0.532226045201 0.638674099641 0.370919278103} Si4 7 1
1 {} {0.320748149747 0.126027520994 0.642935995145} H1 8 1
1 {} {0.213062156904 0.259547943888 0.466999049143} H2 9 1
1 {} {0.670239632499 0.25418386113 0.326157930515} H3 10 1
1 {} {0.683467146324 0.35819027744 0.549640271639} H4 11 1
1 {} {0.117536087111 0.491311023872 0.74806641995} H5 12 1
1 {} {0.336525762126 0.543223261758 0.85151506477} H6 13 1
1 {} {0.390819176412 0.67303475529 0.338601794278} H7 14 1
1 {} {0.623426303728 0.704738174778 0.273517122827} H8 15 1
1 {} {0.563537136685 0.688829711059 0.50876575356} H10 16 1
8 {} {0.267893215511 0.643937224772 0.62292195048} O 17 1
1 {} {0.350591818769 0.693720850437 0.615391313952} 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