iterations/neb0_image01_iter45.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 {} {0.467384435059 0.240802945402 0.47249060963} O1 1 1
14 {} {0.32845814512 0.249123801857 0.558992471036} Si1 2 1
14 {} {0.598141173866 0.331424914705 0.431081856179} Si2 3 1
8 {} {0.551173936229 0.475280813865 0.36871018955} O2 4 1
8 {} {0.334159985838 0.379604266503 0.658072460265} O3 5 1
14 {} {0.265770559058 0.514912063208 0.722772518064} Si3 6 1
14 {} {0.530523576895 0.638563785567 0.37405151125} Si4 7 1
1 {} {0.319107571416 0.125267841785 0.64052778261} H1 8 1
1 {} {0.213906195914 0.260177082975 0.464765179618} H2 9 1
1 {} {0.671471352662 0.25556952003 0.326936470128} H3 10 1
1 {} {0.683231167811 0.354053073108 0.551283032834} H4 11 1
1 {} {0.12093772298 0.492104050381 0.745558007504} H5 12 1
1 {} {0.341348187177 0.542237029822 0.848155996127} H6 13 1
1 {} {0.387602766684 0.671341278975 0.345798329028} H7 14 1
1 {} {0.617541759216 0.703617913396 0.272244808001} H8 15 1
1 {} {0.56398556275 0.689800161416 0.510609944071} H10 16 1
8 {} {0.270033781239 0.64377792737 0.620087513198} O 17 1
1 {} {0.345308265043 0.704859478875 0.618919306402} 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