iterations/neb0_image02_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_image02

@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 {} {0.465906692306 0.245563506239 0.486141764984} O1 1 1
14 {} {0.328795007359 0.240699304748 0.576967343455} Si1 2 1
14 {} {0.588661948691 0.339155867367 0.430245140377} Si2 3 1
8 {} {0.531397556455 0.481497743787 0.372224966997} O2 4 1
8 {} {0.323337986422 0.366836584936 0.682204801181} O3 5 1
14 {} {0.255100218937 0.511308194263 0.721893013641} Si3 6 1
14 {} {0.544721530467 0.645495889015 0.368172426401} Si4 7 1
1 {} {0.33291111579 0.114047207652 0.655563269421} H1 8 1
1 {} {0.210843700504 0.244791941484 0.484955760627} H2 9 1
1 {} {0.654257014292 0.264953712839 0.31948140554} H3 10 1
1 {} {0.683987532348 0.368094669749 0.541200645446} H4 11 1
1 {} {0.108779816454 0.492787194922 0.741080003302} H5 12 1
1 {} {0.325594123158 0.556821272979 0.844345344209} H6 13 1
1 {} {0.411097318873 0.700882807918 0.332986514365} H7 14 1
1 {} {0.646379682065 0.686256740558 0.266985309826} H8 15 1
1 {} {0.585733322786 0.699891032236 0.501919814713} H10 16 1
8 {} {0.271591302042 0.62294681856 0.600783895542} O 17 1
1 {} {0.340990227864 0.690487464266 0.603906681832} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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