iterations/neb0_image01_iter112.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 {} {0.467273693593 0.243379799024 0.473463759036} O1 1 1
14 {} {0.328085666865 0.249712485566 0.560668789015} Si1 2 1
14 {} {0.5984498739 0.33239088402 0.430059993306} Si2 3 1
8 {} {0.552820088589 0.475704965859 0.364749639037} O2 4 1
8 {} {0.330988385884 0.37979970298 0.660673963006} O3 5 1
14 {} {0.262425429633 0.514863093436 0.724973017763} Si3 6 1
14 {} {0.531839843624 0.638700125105 0.371626355692} Si4 7 1
1 {} {0.320405080411 0.125972269517 0.642930562999} H1 8 1
1 {} {0.213280596656 0.259366039126 0.466182865389} H2 9 1
1 {} {0.670575530089 0.254971601505 0.326030754537} H3 10 1
1 {} {0.68352757607 0.357252871078 0.550089931075} H4 11 1
1 {} {0.117936722085 0.490572610934 0.747857639064} H5 12 1
1 {} {0.337534830523 0.544713600421 0.850070205506} H6 13 1
1 {} {0.390063460927 0.672456109801 0.34061166475} H7 14 1
1 {} {0.622308233575 0.704400598124 0.273147929554} H8 15 1
1 {} {0.564035239955 0.689157633171 0.509303602222} H10 16 1
8 {} {0.268283980242 0.644451494367 0.621684353046} O 17 1
1 {} {0.350251894176 0.694652073335 0.61693296974} 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