iterations/neb0_image01_iter3.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.467012913126 0.245235540268 0.471429162998} O1 1 1
14 {} {0.327348072269 0.252292891257 0.556072646969} Si1 2 1
14 {} {0.603034461635 0.328915253561 0.431840300175} Si2 3 1
8 {} {0.565110321626 0.473485766955 0.365022298073} O2 4 1
8 {} {0.331025673506 0.378769444367 0.656967382138} O3 5 1
14 {} {0.265585526803 0.510912038849 0.730958259884} Si3 6 1
14 {} {0.526538197161 0.635162784745 0.370132206946} Si4 7 1
1 {} {0.315983421591 0.12801862515 0.636833633535} H1 8 1
1 {} {0.213836207421 0.266259642805 0.460477222449} H2 9 1
1 {} {0.675802073819 0.249253211593 0.330239570079} H3 10 1
1 {} {0.684408909444 0.351213333791 0.554469577176} H4 11 1
1 {} {0.120892489962 0.486417879263 0.749758280106} H5 12 1
1 {} {0.341171011318 0.529795639171 0.855759663099} H6 13 1
1 {} {0.386374665875 0.686377287604 0.331401639642} H7 14 1
1 {} {0.612422276119 0.704022018518 0.273448157629} H8 15 1
1 {} {0.558666415611 0.690509385697 0.504771721253} H10 16 1
8 {} {0.275556477965 0.645729527922 0.634927183836} O 17 1
1 {} {0.339317026927 0.7101476905 0.616549094013} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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