iterations/neb0_image01_iter145.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 {} {0.465905823001 0.249401101415 0.476144259782} O1 1 1
14 {} {0.327466152229 0.250776286714 0.564407650988} Si1 2 1
14 {} {0.598060309113 0.334436923755 0.427915611259} Si2 3 1
8 {} {0.555102038437 0.476038961426 0.357284632508} O2 4 1
8 {} {0.327458101118 0.37862362299 0.667172253746} O3 5 1
14 {} {0.258003584098 0.51410091285 0.729956697762} Si3 6 1
14 {} {0.535832740733 0.639439959061 0.366669319656} Si4 7 1
1 {} {0.323960346455 0.124606835507 0.643892490703} H1 8 1
1 {} {0.211235153339 0.260059247791 0.470848327815} H2 9 1
1 {} {0.668629373594 0.252759176652 0.325975286639} H3 10 1
1 {} {0.683526325054 0.364211378022 0.546486679584} H4 11 1
1 {} {0.112045013496 0.492270045869 0.750095671577} H5 12 1
1 {} {0.331896924379 0.540298385861 0.856250570743} H6 13 1
1 {} {0.395650741883 0.672557042862 0.32904489811} H7 14 1
1 {} {0.632589114074 0.706534634085 0.275059430366} H8 15 1
1 {} {0.560972042563 0.687965000229 0.506828190442} H10 16 1
8 {} {0.267584352174 0.64356141427 0.627320746707} O 17 1
1 {} {0.354167875006 0.684876989076 0.609705232878} 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