iterations/neb0_image01_iter40.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 {} {0.467589078915 0.241253345349 0.472351171985} O1 1 1
14 {} {0.328388659599 0.24922078076 0.558874869699} Si1 2 1
14 {} {0.598210588349 0.33135473452 0.431186482939} Si2 3 1
8 {} {0.5510624595 0.475742388038 0.368741925895} O2 4 1
8 {} {0.334003911727 0.379794462353 0.658371047353} O3 5 1
14 {} {0.26654556924 0.514736593993 0.723066871834} Si3 6 1
14 {} {0.530220494251 0.638646912596 0.373512298459} Si4 7 1
1 {} {0.31882504175 0.125262245501 0.639899105237} H1 8 1
1 {} {0.214308403511 0.260260055279 0.464504444226} H2 9 1
1 {} {0.671902978285 0.254428458405 0.328062529089} H3 10 1
1 {} {0.683559483575 0.352786976091 0.551344762532} H4 11 1
1 {} {0.121880571424 0.492377847156 0.745375560648} H5 12 1
1 {} {0.341294094921 0.540325512251 0.849374401428} H6 13 1
1 {} {0.388022901699 0.672587763296 0.345526142118} H7 14 1
1 {} {0.617155145009 0.704312065194 0.270889027382} H8 15 1
1 {} {0.562782324238 0.689291891131 0.511184808482} H10 16 1
8 {} {0.269968345216 0.644096125191 0.620410135681} O 17 1
1 {} {0.344366089602 0.706039789459 0.618382400256} 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