iterations/neb0_image01_iter227.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 {} {0.463351657814 0.257472537108 0.478308433501} O1 1 1
14 {} {0.327100498144 0.250509230279 0.569453319484} Si1 2 1
14 {} {0.596703621101 0.337429541508 0.426283293929} Si2 3 1
8 {} {0.555987280431 0.477252052301 0.350269588452} O2 4 1
8 {} {0.322956145113 0.373091561819 0.678198371913} O3 5 1
14 {} {0.254426330817 0.512665343428 0.733419304648} Si3 6 1
14 {} {0.539441081192 0.640715835711 0.360088115116} Si4 7 1
1 {} {0.329657461576 0.122015892293 0.644358175932} H1 8 1
1 {} {0.209717527728 0.259481934781 0.478039122552} H2 9 1
1 {} {0.665153185322 0.250386720115 0.3274950205} H3 10 1
1 {} {0.683638512081 0.36943225714 0.543133235174} H4 11 1
1 {} {0.107872978396 0.494067777968 0.750004992541} H5 12 1
1 {} {0.323371958274 0.543003412094 0.861830637816} H6 13 1
1 {} {0.404363723912 0.679149012473 0.31149703888} H7 14 1
1 {} {0.64475410247 0.707200935909 0.27789244294} H8 15 1
1 {} {0.554054885263 0.685437885859 0.502851062638} H10 16 1
8 {} {0.269724914636 0.637168968911 0.62600029536} O 17 1
1 {} {0.357810043099 0.676036887081 0.611935425848} 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