iterations/neb0_image04_iter105.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.467368345584 0.234560275759 0.49009410393} O1 1 1
14 {} {0.328955745545 0.22819827532 0.577289035812} Si1 2 1
14 {} {0.583310196766 0.340970561646 0.4412100923} Si2 3 1
8 {} {0.518573300807 0.486459914421 0.403022758809} O2 4 1
8 {} {0.321625897539 0.355987017289 0.681805230868} O3 5 1
14 {} {0.278299624921 0.512824582726 0.701857318306} Si3 6 1
14 {} {0.528915934537 0.65105137212 0.400500879046} Si4 7 1
1 {} {0.329874885676 0.102010215347 0.656521210576} H1 8 1
1 {} {0.210995415955 0.232685338425 0.485404892435} H2 9 1
1 {} {0.644275988393 0.284084419367 0.319365524158} H3 10 1
1 {} {0.683509866684 0.351614946222 0.551089755031} H4 11 1
1 {} {0.130644745253 0.532034460954 0.69269357632} H5 12 1
1 {} {0.342122610576 0.559962892406 0.826831053627} H6 13 1
1 {} {0.405911320966 0.734594456243 0.394334979621} H7 14 1
1 {} {0.59435385607 0.682410335484 0.269867346878} H8 15 1
1 {} {0.605924228961 0.701641730158 0.518343389966} H10 16 1
8 {} {0.34283135672 0.602895850465 0.578135613565} O 17 1
1 {} {0.292592774147 0.678531296699 0.542691228551} 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