iterations/neb0_image03_iter217.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 {} {0.457609818719 0.265275545372 0.491166341682} O1 1 1
14 {} {0.324347384769 0.237627225384 0.581832471784} Si1 2 1
14 {} {0.583094928164 0.350651633587 0.430235560721} Si2 3 1
8 {} {0.532298041384 0.494206609693 0.369965884084} O2 4 1
8 {} {0.305939600145 0.350932579058 0.699392404651} O3 5 1
14 {} {0.25854712889 0.504366740959 0.735592851542} Si3 6 1
14 {} {0.562141410072 0.656117029919 0.362741033774} Si4 7 1
1 {} {0.339925600015 0.106045252337 0.649232420549} H1 8 1
1 {} {0.206334356352 0.239852462122 0.490516237526} H2 9 1
1 {} {0.64134029223 0.269794555957 0.320537896725} H3 10 1
1 {} {0.682969579274 0.375645440182 0.537713556213} H4 11 1
1 {} {0.109494823217 0.511635876668 0.73466469519} H5 12 1
1 {} {0.31760357529 0.536702083464 0.867669343535} H6 13 1
1 {} {0.435008383914 0.724157335021 0.32693215021} H7 14 1
1 {} {0.663007059987 0.683082133599 0.256004113663} H8 15 1
1 {} {0.61262899425 0.708205866947 0.492860915354} H10 16 1
8 {} {0.318419281415 0.614104746135 0.627400655616} O 17 1
1 {} {0.259375942167 0.644114945972 0.556599185423} 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