iterations/neb0_image01_iter293.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 {} {0.460426213089 0.259752560958 0.48099225388} O1 1 1
14 {} {0.327356177313 0.246827459738 0.575175502613} Si1 2 1
14 {} {0.592847665747 0.34002516647 0.4271987164} Si2 3 1
8 {} {0.550566240483 0.479651222172 0.352639730634} O2 4 1
8 {} {0.322530131042 0.365447240272 0.687624639276} O3 5 1
14 {} {0.254558521881 0.50995702887 0.729786554368} Si3 6 1
14 {} {0.541148827225 0.643867026017 0.358874344154} Si4 7 1
1 {} {0.334707243042 0.116151048822 0.645311674355} H1 8 1
1 {} {0.20743168275 0.255383786131 0.48773504669} H2 9 1
1 {} {0.659769435295 0.253105325438 0.327852533783} H3 10 1
1 {} {0.681900838891 0.371658067466 0.542095731566} H4 11 1
1 {} {0.107874086234 0.492574049764 0.740980258981} H5 12 1
1 {} {0.31801545434 0.551225586769 0.857533833201} H6 13 1
1 {} {0.410936497129 0.687327650151 0.301667653871} H7 14 1
1 {} {0.653579128949 0.704279016642 0.281836990235} H8 15 1
1 {} {0.550123309044 0.690649818199 0.50114864255} H10 16 1
8 {} {0.277148042585 0.626310870795 0.614981324769} O 17 1
1 {} {0.359166431504 0.678324650665 0.617622444925} 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