iterations/neb0_image01_iter235.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 {} {0.463168857046 0.25821681709 0.478672462829} O1 1 1
14 {} {0.326956250017 0.249899984226 0.570162000055} Si1 2 1
14 {} {0.596411157134 0.337905875486 0.426132191471} Si2 3 1
8 {} {0.555620063068 0.477547062826 0.349783907208} O2 4 1
8 {} {0.322547933149 0.37206393266 0.679919666215} O3 5 1
14 {} {0.25415286167 0.512204465275 0.733453876454} Si3 6 1
14 {} {0.540020946588 0.641158615721 0.359545847192} Si4 7 1
1 {} {0.330396523304 0.120888624647 0.644534248905} H1 8 1
1 {} {0.209145979611 0.259355118429 0.479001930101} H2 9 1
1 {} {0.664693077212 0.250327144394 0.327146460756} H3 10 1
1 {} {0.683592418235 0.370088168548 0.54318253473} H4 11 1
1 {} {0.107319555204 0.493919375001 0.749170861616} H5 12 1
1 {} {0.322841331177 0.544095854248 0.861929107294} H6 13 1
1 {} {0.40500473764 0.679894846716 0.309545467665} H7 14 1
1 {} {0.646403590512 0.706927611291 0.278555042766} H8 15 1
1 {} {0.553347110302 0.685817340064 0.50234388885} H10 16 1
8 {} {0.270204364471 0.63625125338 0.624928355988} O 17 1
1 {} {0.358259153861 0.675955676355 0.613050032376} 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