iterations/neb0_image04_iter120.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.466337780555 0.237157105587 0.490069869643} O1 1 1
14 {} {0.327495109748 0.228295575849 0.576397927977} Si1 2 1
14 {} {0.584929676487 0.340898814981 0.441176139094} Si2 3 1
8 {} {0.523047395225 0.487942308487 0.40538386211} O2 4 1
8 {} {0.317995487455 0.355095627028 0.680407393772} O3 5 1
14 {} {0.27766613883 0.511955270004 0.701257504776} Si3 6 1
14 {} {0.530997361439 0.652866600096 0.401300033432} Si4 7 1
1 {} {0.330888886409 0.102700877748 0.654980891548} H1 8 1
1 {} {0.210216357223 0.230978273932 0.485049204634} H2 9 1
1 {} {0.644532170632 0.280511297763 0.318566999028} H3 10 1
1 {} {0.685547887273 0.353601459414 0.551469780772} H4 11 1
1 {} {0.130194934519 0.529300917413 0.697142041962} H5 12 1
1 {} {0.340969065014 0.558464010687 0.826540419105} H6 13 1
1 {} {0.406923309971 0.73600115769 0.396156668138} H7 14 1
1 {} {0.594143410998 0.68441154855 0.269324641552} H8 15 1
1 {} {0.612246236494 0.702665522385 0.517505223499} H10 16 1
8 {} {0.33956792171 0.602743783501 0.576472337156} O 17 1
1 {} {0.286386945374 0.676927773889 0.541857060564} 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
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 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