iterations/neb0_image01_iter249.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 {} {0.462859920206 0.259185142225 0.479369608238} O1 1 1
14 {} {0.327191874587 0.249491856311 0.571090745809} Si1 2 1
14 {} {0.595884818929 0.338296905134 0.426183822954} Si2 3 1
8 {} {0.555248482917 0.477713863203 0.349691437221} O2 4 1
8 {} {0.32200405292 0.370406817241 0.681846708103} O3 5 1
14 {} {0.254018044664 0.511616489866 0.73303436854} Si3 6 1
14 {} {0.539963449231 0.641289405213 0.358973074288} Si4 7 1
1 {} {0.331363097729 0.120153977492 0.644217675276} H1 8 1
1 {} {0.208756231607 0.258718776108 0.481235893913} H2 9 1
1 {} {0.663370802997 0.251130172706 0.326953045061} H3 10 1
1 {} {0.682917243118 0.371237088547 0.542541700653} H4 11 1
1 {} {0.10719780538 0.494182048182 0.747718523523} H5 12 1
1 {} {0.321762415815 0.545885698496 0.861087845717} H6 13 1
1 {} {0.40635433577 0.680563297612 0.307232798783} H7 14 1
1 {} {0.64858136813 0.706255818277 0.279995598994} H8 15 1
1 {} {0.552899594431 0.686629401125 0.501588231802} H10 16 1
8 {} {0.27133983774 0.63386964974 0.623563792594} O 17 1
1 {} {0.358372526141 0.675891326013 0.614733012912} 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