iterations/neb0_image06_iter168.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.474377714879 0.227115796895 0.485773134814} O1 1 1
14 {} {0.331430339757 0.221799356138 0.56736549507} Si1 2 1
14 {} {0.608246078897 0.315504659613 0.452774774262} Si2 3 1
8 {} {0.567702827286 0.472104089979 0.446117316499} O2 4 1
8 {} {0.304817853676 0.355322222316 0.660609095139} O3 5 1
14 {} {0.285207123898 0.518133783725 0.657110416181} Si3 6 1
14 {} {0.485257494819 0.612080057755 0.444858900556} Si4 7 1
1 {} {0.338102647561 0.106583232409 0.659725640849} H1 8 1
1 {} {0.224910285583 0.206511236797 0.464767549063} H2 9 1
1 {} {0.662985363109 0.281914679105 0.317310151619} H3 10 1
1 {} {0.708238647824 0.295690998527 0.562919803614} H4 11 1
1 {} {0.142515359548 0.541801426646 0.69792399093} H5 12 1
1 {} {0.374312308814 0.583216633778 0.757343284919} H6 13 1
1 {} {0.392755839582 0.818082037437 0.515445892796} H7 14 1
1 {} {0.471011212567 0.657104813752 0.303924081993} H8 15 1
1 {} {0.579381101371 0.703359326859 0.519621297049} H10 16 1
8 {} {0.331333717917 0.57606241224 0.508454270328} O 17 1
1 {} {0.327500020178 0.780131067209 0.50901295095} 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