iterations/neb0_image01_iter165.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 {} {0.465086900359 0.253068187031 0.476649372351} O1 1 1
14 {} {0.327425573245 0.251136408953 0.56594738971} Si1 2 1
14 {} {0.597742463379 0.335516819073 0.427390535014} Si2 3 1
8 {} {0.556348922518 0.476516372998 0.353967702003} O2 4 1
8 {} {0.325218281206 0.377310335769 0.670524461687} O3 5 1
14 {} {0.256972358844 0.513657241989 0.732096120436} Si3 6 1
14 {} {0.537434561453 0.639539958762 0.363615660456} Si4 7 1
1 {} {0.325776222456 0.124640436037 0.643849911178} H1 8 1
1 {} {0.211038075931 0.259870480231 0.473658634202} H2 9 1
1 {} {0.66725301381 0.251390799982 0.32720415378} H3 10 1
1 {} {0.684049995857 0.366294389657 0.544813093387} H4 11 1
1 {} {0.11124062284 0.493637272622 0.750468689638} H5 12 1
1 {} {0.328133797722 0.540106134495 0.860105723907} H6 13 1
1 {} {0.398921011052 0.675302514656 0.32242938825} H7 14 1
1 {} {0.636976332514 0.707190431812 0.276020135411} H8 15 1
1 {} {0.558241736256 0.686039840718 0.504780672617} H10 16 1
8 {} {0.267146101959 0.642234245007 0.628598312397} O 17 1
1 {} {0.355079990414 0.679065994801 0.608937958494} 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