iterations/neb0_image05_iter66.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.468383622605 0.222123438625 0.483338109357} O1 1 1
14 {} {0.331278267563 0.228270133893 0.573442524874} Si1 2 1
14 {} {0.58946379653 0.327995430682 0.442867582644} Si2 3 1
8 {} {0.526074123594 0.475915627483 0.414506812674} O2 4 1
8 {} {0.330036637964 0.361022774441 0.672133479433} O3 5 1
14 {} {0.288148023061 0.517529297436 0.686630943252} Si3 6 1
14 {} {0.503473633691 0.642139498178 0.431059204798} Si4 7 1
1 {} {0.328975875231 0.111030436563 0.663957394297} H1 8 1
1 {} {0.214053978127 0.232792581803 0.481334111662} H2 9 1
1 {} {0.653890121364 0.27368596189 0.319281614579} H3 10 1
1 {} {0.688376834718 0.34048887657 0.555569796976} H4 11 1
1 {} {0.143092856618 0.538211387108 0.682050319866} H5 12 1
1 {} {0.3468492606 0.570351490624 0.81047812158} H6 13 1
1 {} {0.393530475873 0.76363826947 0.425975231331} H7 14 1
1 {} {0.531876616279 0.679484018284 0.289542811315} H8 15 1
1 {} {0.599460123377 0.696349878508 0.533134332779} H10 16 1
8 {} {0.346714359242 0.599096104176 0.553297276159} O 17 1
1 {} {0.326407498361 0.69239274575 0.512458312899} 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