iterations/neb0_image02_iter52.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.467964441049 0.236182704171 0.475109479724} O1 1 1
14 {} {0.329192816615 0.244809456663 0.563004625945} Si1 2 1
14 {} {0.595689866957 0.330653137006 0.432172765775} Si2 3 1
8 {} {0.54432089212 0.474984735347 0.374068201463} O2 4 1
8 {} {0.333929317297 0.376998939094 0.660544161771} O3 5 1
14 {} {0.267467323374 0.516649106177 0.715443243513} Si3 6 1
14 {} {0.529028344247 0.638649922881 0.380253908029} Si4 7 1
1 {} {0.322861055001 0.122804281085 0.648066112059} H1 8 1
1 {} {0.213071622331 0.252713941023 0.469560576117} H2 9 1
1 {} {0.666984142729 0.259170443927 0.323235101864} H3 10 1
1 {} {0.683690043359 0.35367268782 0.550726724476} H4 11 1
1 {} {0.12145376794 0.498406782478 0.737374399656} H5 12 1
1 {} {0.340856424787 0.552971171128 0.839656078693} H6 13 1
1 {} {0.386711183609 0.67664660725 0.358068750109} H7 14 1
1 {} {0.613301657328 0.698893845797 0.274039617593} H8 15 1
1 {} {0.574125969515 0.69017284367 0.512919739907} H10 16 1
8 {} {0.281432075846 0.635451177101 0.601444961309} O 17 1
1 {} {0.338005201541 0.712686172322 0.615369541436} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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