iterations/neb0_image01_iter144.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 {} {0.465961358001 0.249253441545 0.476088148153} O1 1 1
14 {} {0.327477459303 0.250732460114 0.564311766347} Si1 2 1
14 {} {0.598087096064 0.33440537199 0.427951568225} Si2 3 1
8 {} {0.555075054228 0.476034033219 0.357449162351} O2 4 1
8 {} {0.327534185423 0.378642201441 0.667013288426} O3 5 1
14 {} {0.258088063699 0.514117285947 0.729828566446} Si3 6 1
14 {} {0.535773937421 0.639411900762 0.366808968764} Si4 7 1
1 {} {0.323874768965 0.12465936449 0.643909812714} H1 8 1
1 {} {0.211262885367 0.260032428793 0.470753591594} H2 9 1
1 {} {0.66865506006 0.252779537165 0.325910257984} H3 10 1
1 {} {0.683535696028 0.364113621029 0.546609143287} H4 11 1
1 {} {0.112159056047 0.492278002046 0.750052205375} H5 12 1
1 {} {0.332018696345 0.540389428825 0.85616264116} H6 13 1
1 {} {0.395466692871 0.672558744331 0.329288753993} H7 14 1
1 {} {0.632339663074 0.706469369849 0.275069364048} H8 15 1
1 {} {0.561105566407 0.687998912711 0.506872919282} H10 16 1
8 {} {0.267623262148 0.643629791242 0.62717480759} O 17 1
1 {} {0.354047512011 0.685012026028 0.609802987148} 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