iterations/neb0_image01_iter37.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 {} {0.467585136361 0.241427961283 0.472251473856} O1 1 1
14 {} {0.328508473564 0.249570178287 0.558817703333} Si1 2 1
14 {} {0.598654617667 0.331578141345 0.431103962492} Si2 3 1
8 {} {0.551463118719 0.475539938606 0.36866992566} O2 4 1
8 {} {0.333851140492 0.379359030672 0.658355244598} O3 5 1
14 {} {0.266893188805 0.515011524499 0.723734118097} Si3 6 1
14 {} {0.529672978996 0.639055858386 0.37311577107} Si4 7 1
1 {} {0.318557038714 0.125124572159 0.639657895892} H1 8 1
1 {} {0.214302439332 0.260471976472 0.464106569353} H2 9 1
1 {} {0.672280905747 0.253479876902 0.3287217572} H3 10 1
1 {} {0.683812567435 0.351940299113 0.551592055611} H4 11 1
1 {} {0.122419068404 0.492256144887 0.745334446696} H5 12 1
1 {} {0.341267572474 0.538856841968 0.85038089279} H6 13 1
1 {} {0.388352355186 0.673825279654 0.345003314695} H7 14 1
1 {} {0.616743021757 0.704662591635 0.270194453328} H8 15 1
1 {} {0.561995815949 0.688971948269 0.511327046074} H10 16 1
8 {} {0.270113225549 0.644660190943 0.620661395993} O 17 1
1 {} {0.343613474337 0.706725590969 0.618029959701} 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