iterations/neb0_image04_iter10.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.468957743883 0.230747964964 0.48181359591} O1 1 1
14 {} {0.331159577278 0.232019457627 0.567341992678} Si1 2 1
14 {} {0.602770595286 0.315064926429 0.437720738912} Si2 3 1
8 {} {0.558309706248 0.465221417585 0.380554960383} O2 4 1
8 {} {0.331350300275 0.372018363379 0.667349981533} O3 5 1
14 {} {0.276870500389 0.52159467451 0.702835812743} Si3 6 1
14 {} {0.512126327134 0.630022027653 0.401036877305} Si4 7 1
1 {} {0.328262309194 0.116684556667 0.659021867479} H1 8 1
1 {} {0.215042967508 0.239076615506 0.476516769928} H2 9 1
1 {} {0.668297022326 0.238961901708 0.327674831004} H3 10 1
1 {} {0.693554592166 0.331232501762 0.55527788016} H4 11 1
1 {} {0.125860546818 0.505536694596 0.713310999041} H5 12 1
1 {} {0.344444550491 0.548909212417 0.836586158111} H6 13 1
1 {} {0.364794933247 0.766151423245 0.371562545197} H7 14 1
1 {} {0.567645574002 0.694415388268 0.280853175541} H8 15 1
1 {} {0.581968609498 0.67942654325 0.523943359099} H10 16 1
8 {} {0.318367190887 0.644966163128 0.584268457941} O 17 1
1 {} {0.32030309009 0.740468133001 0.563388000409} 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
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 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