iterations/neb0_image02_iter22.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 {} {0.468885262234 0.238370450874 0.474374832243} O1 1 1
14 {} {0.329456515433 0.24575276199 0.561310532304} Si1 2 1
14 {} {0.598781039597 0.33080125113 0.431748671148} Si2 3 1
8 {} {0.548951691561 0.476290153389 0.372757884833} O2 4 1
8 {} {0.332548523011 0.377761198753 0.660630678043} O3 5 1
14 {} {0.270675579596 0.518212841621 0.718362068412} Si3 6 1
14 {} {0.527044237446 0.639738981802 0.378493900751} Si4 7 1
1 {} {0.320761935293 0.12229301673 0.645145806142} H1 8 1
1 {} {0.213960131153 0.254738387475 0.466761924127} H2 9 1
1 {} {0.671344153953 0.248648993544 0.329519891843} H3 10 1
1 {} {0.68679311352 0.344983966329 0.553068908845} H4 11 1
1 {} {0.124620386167 0.49629705791 0.736492608647} H5 12 1
1 {} {0.342141983257 0.540079191934 0.849282934572} H6 13 1
1 {} {0.386928148811 0.691578535628 0.35379176011} H7 14 1
1 {} {0.605062091406 0.701945570973 0.270867793884} H8 15 1
1 {} {0.564699129684 0.68535370294 0.513422175901} H10 16 1
8 {} {0.282006305179 0.636570664848 0.60873996507} O 17 1
1 {} {0.335425917218 0.723101237813 0.606285652464} 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