iterations/neb0_image02_iter72.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.468268159825 0.236631079175 0.476421804258} O1 1 1
14 {} {0.329688477997 0.243903526952 0.564377242245} Si1 2 1
14 {} {0.595454515599 0.330895331528 0.431535571387} Si2 3 1
8 {} {0.542412646883 0.47489734032 0.374565318652} O2 4 1
8 {} {0.330630057655 0.375372996169 0.662203612187} O3 5 1
14 {} {0.266525005647 0.516905343419 0.714897478479} Si3 6 1
14 {} {0.529823429511 0.639056298427 0.379960900045} Si4 7 1
1 {} {0.323340266892 0.122465700163 0.64977432376} H1 8 1
1 {} {0.213519451187 0.25133611617 0.471859321647} H2 9 1
1 {} {0.666280676447 0.260176483643 0.321687224804} H3 10 1
1 {} {0.682666156737 0.354328218793 0.550180775975} H4 11 1
1 {} {0.121392271696 0.496292036371 0.736991014068} H5 12 1
1 {} {0.339786375593 0.557189587352 0.838323451309} H6 13 1
1 {} {0.387688152233 0.678507117911 0.356954884635} H7 14 1
1 {} {0.615815384384 0.697797898086 0.273667898343} H8 15 1
1 {} {0.577007724674 0.691042501522 0.512396667947} H10 16 1
8 {} {0.280825779861 0.635895201371 0.599338050702} O 17 1
1 {} {0.338961587264 0.709825199606 0.615922441153} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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