iterations/neb0_image01_iter124.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 {} {0.467209572279 0.244621047204 0.474021164792} O1 1 1
14 {} {0.328118552729 0.249877789457 0.561056208306} Si1 2 1
14 {} {0.598637402892 0.33264377027 0.429653592759} Si2 3 1
8 {} {0.553537797911 0.475728795867 0.363771146535} O2 4 1
8 {} {0.330280249207 0.379412027836 0.661533806991} O3 5 1
14 {} {0.262016278905 0.51454656049 0.72581397477} Si3 6 1
14 {} {0.532240908639 0.63870378807 0.370894030658} Si4 7 1
1 {} {0.320819205857 0.125995607705 0.642933377267} H1 8 1
1 {} {0.212994149241 0.259630863352 0.46708697198} H2 9 1
1 {} {0.670277632005 0.254245539562 0.326030660705} H3 10 1
1 {} {0.683347041547 0.358370621878 0.549581201747} H4 11 1
1 {} {0.117303368763 0.491217069438 0.748127985844} H5 12 1
1 {} {0.336544734231 0.543249449422 0.851378704211} H6 13 1
1 {} {0.390882032264 0.672841675168 0.338504222104} H7 14 1
1 {} {0.62358410954 0.704702193263 0.27364604574} H8 15 1
1 {} {0.56358057663 0.68892199141 0.508732305631} H10 16 1
8 {} {0.268018607777 0.644026073545 0.622970564945} O 17 1
1 {} {0.350693887602 0.693783096548 0.615322018175} 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