iterations/neb0_image01_iter52.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 {} {0.467719481365 0.240521034173 0.472327939902} O1 1 1
14 {} {0.3283068073 0.248905772548 0.559019831876} Si1 2 1
14 {} {0.598228592669 0.331289808723 0.431069123315} Si2 3 1
8 {} {0.551428301053 0.475349699945 0.368485697044} O2 4 1
8 {} {0.333832810348 0.379912218866 0.658278781318} O3 5 1
14 {} {0.265317377522 0.514766402998 0.722676304324} Si3 6 1
14 {} {0.530066353298 0.638150635646 0.374280742424} Si4 7 1
1 {} {0.319253635643 0.125219572581 0.641149008317} H1 8 1
1 {} {0.21345012268 0.260197700553 0.464888886876} H2 9 1
1 {} {0.671237263568 0.256233949814 0.32599280843} H3 10 1
1 {} {0.682992879402 0.354983447221 0.551385109212} H4 11 1
1 {} {0.120294586508 0.491608361793 0.745733703105} H5 12 1
1 {} {0.341341686581 0.543584465642 0.847422856815} H6 13 1
1 {} {0.387554578823 0.670677275129 0.345798253783} H7 14 1
1 {} {0.617946454437 0.703140329013 0.273207600215} H8 15 1
1 {} {0.564999245262 0.690276336869 0.510282694885} H10 16 1
8 {} {0.269794408454 0.643640639957 0.61976254058} O 17 1
1 {} {0.346321564043 0.704060303884 0.619296101722} 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