iterations/neb0_image09_iter116.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.471827541275 0.214704281003 0.494043611845} O1 1 1
14 {} {0.335251981264 0.216273734921 0.58535286947} Si1 2 1
14 {} {0.603598768395 0.29943054872 0.444576393667} Si2 3 1
8 {} {0.561718831269 0.452120315127 0.401064785109} O2 4 1
8 {} {0.326969894782 0.35316565813 0.676264571443} O3 5 1
14 {} {0.297084239411 0.514807832499 0.670664667409} Si3 6 1
14 {} {0.507836237991 0.598844828194 0.451259776781} Si4 7 1
1 {} {0.338817570497 0.100835107624 0.678810192717} H1 8 1
1 {} {0.217916016118 0.210666228699 0.493710945977} H2 9 1
1 {} {0.658879787413 0.231410768204 0.324954253838} H3 10 1
1 {} {0.702211373357 0.307294034799 0.556038616731} H4 11 1
1 {} {0.151059267626 0.538345398019 0.65727038142} H5 12 1
1 {} {0.351412532109 0.574445118668 0.795451343163} H6 13 1
1 {} {0.322783548895 0.883229755953 0.41523623028} H7 14 1
1 {} {0.476389731985 0.677868133752 0.329938273913} H8 15 1
1 {} {0.612101675169 0.664493327995 0.535238368571} H10 16 1
8 {} {0.370409922219 0.582226889806 0.539761874996} O 17 1
1 {} {0.303817237375 0.852356023513 0.481420805936} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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