iterations/neb0_image03_iter13.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.469018440496 0.233337422045 0.478572319006} O1 1 1
14 {} {0.33003718642 0.239405043949 0.565814112516} Si1 2 1
14 {} {0.601724651315 0.321686888295 0.435407678548} Si2 3 1
8 {} {0.554759100196 0.471747444881 0.377050983253} O2 4 1
8 {} {0.331666937567 0.374470329286 0.663296000963} O3 5 1
14 {} {0.275013965204 0.523252167365 0.707819249427} Si3 6 1
14 {} {0.511337595982 0.638260477316 0.38904826826} Si4 7 1
1 {} {0.324998925431 0.118780562924 0.653424485526} H1 8 1
1 {} {0.214170497843 0.245815886196 0.47188112653} H2 9 1
1 {} {0.67013118827 0.24186784684 0.32825287252} H3 10 1
1 {} {0.691187437985 0.336507750282 0.555073096528} H4 11 1
1 {} {0.125154183346 0.501559702178 0.722654163754} H5 12 1
1 {} {0.343575922893 0.54478137801 0.842027983405} H6 13 1
1 {} {0.379735074305 0.730939817802 0.363467097331} H7 14 1
1 {} {0.585067731753 0.697727034334 0.275621389964} H8 15 1
1 {} {0.574634048642 0.681477452509 0.51965902305} H10 16 1
8 {} {0.305004558344 0.633703050973 0.598731642425} O 17 1
1 {} {0.322868688295 0.737197712923 0.583256500025} 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
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
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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 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