iterations/neb0_image01_iter256.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 {} {0.462493802622 0.259631934464 0.479716512263} O1 1 1
14 {} {0.327291686376 0.249180587403 0.571721111978} Si1 2 1
14 {} {0.595488595553 0.338770881149 0.426286412662} Si2 3 1
8 {} {0.554824156829 0.477998120529 0.349599882572} O2 4 1
8 {} {0.32159679121 0.369572365025 0.68336515956} O3 5 1
14 {} {0.254007367901 0.510833704545 0.733028562875} Si3 6 1
14 {} {0.54036105445 0.64146783682 0.358703490358} Si4 7 1
1 {} {0.332025605088 0.119602448961 0.643992710706} H1 8 1
1 {} {0.208505435607 0.258096971425 0.48265622889} H2 9 1
1 {} {0.66250820029 0.251491695292 0.326918837457} H3 10 1
1 {} {0.682760935624 0.371786587075 0.542337302134} H4 11 1
1 {} {0.107351299497 0.494232318703 0.746619364539} H5 12 1
1 {} {0.320965416818 0.547154305965 0.860700331366} H6 13 1
1 {} {0.407148312989 0.681487164248 0.305540462347} H7 14 1
1 {} {0.649798583431 0.705729261623 0.280838602113} H8 15 1
1 {} {0.552398400251 0.687147246089 0.501126365495} H10 16 1
8 {} {0.271818244402 0.632448157988 0.621917147193} O 17 1
1 {} {0.358742013065 0.67588611502 0.615989409731} 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