iterations/neb0_image09_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_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 {} {0.472089754369 0.21692828396 0.49390849527} O1 1 1
14 {} {0.333794116468 0.215585241885 0.582654825259} Si1 2 1
14 {} {0.605629945783 0.298571752258 0.444516481751} Si2 3 1
8 {} {0.567437842899 0.452392058051 0.400618160331} O2 4 1
8 {} {0.32323134562 0.349330139619 0.678310231907} O3 5 1
14 {} {0.299216798397 0.512237580989 0.672702224455} Si3 6 1
14 {} {0.510180671247 0.597680756344 0.451741063581} Si4 7 1
1 {} {0.335820724535 0.0968617876126 0.671801220465} H1 8 1
1 {} {0.218332715496 0.212965097763 0.488433021249} H2 9 1
1 {} {0.659446781314 0.22928211477 0.325041744194} H3 10 1
1 {} {0.704401804753 0.302304346711 0.556222776173} H4 11 1
1 {} {0.153797469158 0.540491295137 0.658821172869} H5 12 1
1 {} {0.355226907558 0.568474971067 0.798594213894} H6 13 1
1 {} {0.319438003375 0.903139200809 0.42427022756} H7 14 1
1 {} {0.473891657028 0.677117217699 0.33181457544} H8 15 1
1 {} {0.614703114622 0.665177977977 0.53375067654} H10 16 1
8 {} {0.37407169955 0.578413833434 0.542735156284} O 17 1
1 {} {0.289374757249 0.855564263507 0.475121462235} 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