iterations/neb0_image01_iter91.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.467568440698 0.242136535761 0.473323347633} O1 1 1
14 {} {0.328176680938 0.249381286056 0.560035034266} Si1 2 1
14 {} {0.598288507102 0.33185738324 0.430179205969} Si2 3 1
8 {} {0.551830501714 0.475521981602 0.366560635012} O2 4 1
8 {} {0.331615699556 0.379992209069 0.659410926243} O3 5 1
14 {} {0.262878892704 0.514876637769 0.723528766416} Si3 6 1
14 {} {0.531155154563 0.638413950145 0.373008648429} Si4 7 1
1 {} {0.319899080949 0.126017004811 0.642796568463} H1 8 1
1 {} {0.213404072744 0.259545720503 0.465559083386} H2 9 1
1 {} {0.671241644789 0.256324700651 0.325376014764} H3 10 1
1 {} {0.682662555804 0.35630361659 0.550443817479} H4 11 1
1 {} {0.118575137276 0.489203995595 0.747464158873} H5 12 1
1 {} {0.339111406227 0.546738217414 0.847137880052} H6 13 1
1 {} {0.388891219842 0.670908734649 0.343563428963} H7 14 1
1 {} {0.620640852521 0.703547691027 0.27334115335} H8 15 1
1 {} {0.565123544481 0.689983275802 0.509760483802} H10 16 1
8 {} {0.269090606555 0.64459079712 0.620485348726} O 17 1
1 {} {0.349932142759 0.697174202829 0.619083493095} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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