iterations/neb0_image04_iter172.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 {} {0.466103224699 0.250186881969 0.488411559299} O1 1 1
14 {} {0.32570485414 0.229723395919 0.57159856819} Si1 2 1
14 {} {0.590545961845 0.346792038448 0.442720625564} Si2 3 1
8 {} {0.539581101355 0.498420560008 0.412921966067} O2 4 1
8 {} {0.297453213302 0.351069455709 0.678236944987} O3 5 1
14 {} {0.256934249599 0.507932275168 0.706176217799} Si3 6 1
14 {} {0.557861044238 0.661160241374 0.398183776901} Si4 7 1
1 {} {0.338448182489 0.105257401859 0.651303787768} H1 8 1
1 {} {0.215133930712 0.219707037354 0.472204329374} H2 9 1
1 {} {0.647762492515 0.291902051407 0.316635054924} H3 10 1
1 {} {0.691153302218 0.344876485949 0.553219321225} H4 11 1
1 {} {0.111416495993 0.518401403585 0.738052580531} H5 12 1
1 {} {0.341751665556 0.554659343771 0.819501504616} H6 13 1
1 {} {0.430482564932 0.733116716769 0.41706342375} H7 14 1
1 {} {0.60866828543 0.690944545055 0.262262812829} H8 15 1
1 {} {0.652074752815 0.711334997203 0.500543642022} H10 16 1
8 {} {0.294327732317 0.590932752786 0.568574201193} O 17 1
1 {} {0.244682994299 0.666100269005 0.53344775197} 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