iterations/neb0_image03_iter210.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.457622966133 0.266271655417 0.491444394903} O1 1 1
14 {} {0.324263785486 0.237652344356 0.582441623321} Si1 2 1
14 {} {0.582853253768 0.351147490322 0.430343452232} Si2 3 1
8 {} {0.532232874177 0.49477415654 0.36922870192} O2 4 1
8 {} {0.305570761678 0.349509647874 0.700895687035} O3 5 1
14 {} {0.258080437261 0.503738095786 0.736656859312} Si3 6 1
14 {} {0.563698108719 0.656074569331 0.361704497304} Si4 7 1
1 {} {0.340305974905 0.105184544577 0.649308341781} H1 8 1
1 {} {0.205725581716 0.239833477269 0.490526437755} H2 9 1
1 {} {0.640443079205 0.270640575794 0.320678647035} H3 10 1
1 {} {0.682686560354 0.376492626459 0.537017474915} H4 11 1
1 {} {0.108501723231 0.51190944698 0.734873700747} H5 12 1
1 {} {0.317042512366 0.535914714889 0.86897311045} H6 13 1
1 {} {0.43623302365 0.72503781119 0.324790927706} H7 14 1
1 {} {0.664789285018 0.682766518217 0.255912834065} H8 15 1
1 {} {0.613264668622 0.708889990426 0.492061762219} H10 16 1
8 {} {0.319032833011 0.616032706073 0.627940706872} O 17 1
1 {} {0.257738777259 0.640647691407 0.556258560401} 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