iterations/neb0_image01_iter139.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 {} {0.466593450283 0.247885717745 0.475506431007} O1 1 1
14 {} {0.327584751999 0.250213099359 0.563066801309} Si1 2 1
14 {} {0.598421097533 0.333743368737 0.428516358771} Si2 3 1
8 {} {0.554597115778 0.47617015445 0.359515803005} O2 4 1
8 {} {0.32852510434 0.378849516593 0.665217050837} O3 5 1
14 {} {0.25943774401 0.514570000784 0.728328335117} Si3 6 1
14 {} {0.534450323805 0.639118338209 0.368143912407} Si4 7 1
1 {} {0.32282419664 0.125186853379 0.643679139655} H1 8 1
1 {} {0.211785348212 0.259910203811 0.469601255415} H2 9 1
1 {} {0.669217009771 0.252912533459 0.32577489157} H3 10 1
1 {} {0.683429082634 0.362332870845 0.547701293299} H4 11 1
1 {} {0.113687156049 0.492149409899 0.749474329668} H5 12 1
1 {} {0.333494897064 0.540907418964 0.85492989301} H6 13 1
1 {} {0.393939642305 0.672716861118 0.332237639081} H7 14 1
1 {} {0.62943408047 0.705966496284 0.27457093004} H8 15 1
1 {} {0.562063051763 0.688296796974 0.507628288817} H10 16 1
8 {} {0.267863516385 0.643670651403 0.626006580924} O 17 1
1 {} {0.352738473235 0.687917648121 0.611159025837} 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