iterations/neb0_image09_iter215.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.472180933906 0.21540351785 0.493781613702} O1 1 1
14 {} {0.333200327242 0.215037253395 0.581803409485} Si1 2 1
14 {} {0.605912720104 0.297016538722 0.444910121651} Si2 3 1
8 {} {0.569547478536 0.451886651305 0.402736125582} O2 4 1
8 {} {0.32289382606 0.349189465413 0.676598392453} O3 5 1
14 {} {0.299844886217 0.512222132613 0.673073485924} Si3 6 1
14 {} {0.511342762401 0.597187532326 0.452703067413} Si4 7 1
1 {} {0.334755641634 0.0967636071284 0.671414767706} H1 8 1
1 {} {0.218488375953 0.211926873134 0.486744059825} H2 9 1
1 {} {0.65927603976 0.228995509217 0.324242412449} H3 10 1
1 {} {0.705223230368 0.299909487183 0.556175097931} H4 11 1
1 {} {0.154814863265 0.542374121086 0.659293209507} H5 12 1
1 {} {0.357195247026 0.568258416815 0.798437988023} H6 13 1
1 {} {0.317318862101 0.910140861049 0.429721426194} H7 14 1
1 {} {0.47403650082 0.67398170182 0.33143821102} H8 15 1
1 {} {0.61497999842 0.666511254337 0.534614465817} H10 16 1
8 {} {0.375415457236 0.578651887672 0.543185572929} O 17 1
1 {} {0.283658954812 0.857061146245 0.470184223041} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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