iterations/neb0_image01_iter137.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 {} {0.466674714903 0.247660576209 0.475435570164} O1 1 1
14 {} {0.327581279672 0.250234411611 0.562932013153} Si1 2 1
14 {} {0.598464160885 0.333661789108 0.428571465637} Si2 3 1
8 {} {0.554542662895 0.476090509337 0.359901675794} O2 4 1
8 {} {0.328612345126 0.378845206872 0.664862138471} O3 5 1
14 {} {0.259613915113 0.514508086794 0.728116275125} Si3 6 1
14 {} {0.534297640447 0.639051497147 0.36839923386} Si4 7 1
1 {} {0.32265670729 0.12529026451 0.643613122402} H1 8 1
1 {} {0.211883173737 0.259938593148 0.469438622603} H2 9 1
1 {} {0.669350232562 0.253052499342 0.325713847999} H3 10 1
1 {} {0.683313389336 0.362060542924 0.547830067384} H4 11 1
1 {} {0.113955163191 0.491973670652 0.749396339765} H5 12 1
1 {} {0.333746977423 0.541137265113 0.854505424433} H6 13 1
1 {} {0.393652096585 0.672661961773 0.332717879865} H7 14 1
1 {} {0.628955247782 0.705816745927 0.274572229351} H8 15 1
1 {} {0.56224096903 0.688413146121 0.507677543391} H10 16 1
8 {} {0.26769599389 0.643532820103 0.625836604111} O 17 1
1 {} {0.352849377644 0.688588353488 0.611537906127} 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