iterations/neb0_image01_iter103.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 {} {0.467261181066 0.24285468321 0.473381281083} O1 1 1
14 {} {0.328027924414 0.249513289894 0.56040330633} Si1 2 1
14 {} {0.598264378931 0.332093322691 0.430222731378} Si2 3 1
8 {} {0.552519689212 0.475639211006 0.365333407035} O2 4 1
8 {} {0.331519305562 0.379909690477 0.660088731029} O3 5 1
14 {} {0.26249758902 0.515046811033 0.724348704293} Si3 6 1
14 {} {0.531430915377 0.638638573535 0.372101344131} Si4 7 1
1 {} {0.320222155364 0.126013869673 0.642906596277} H1 8 1
1 {} {0.213379954814 0.259373367348 0.46570274521} H2 9 1
1 {} {0.670896278548 0.255516021709 0.32585428562} H3 10 1
1 {} {0.683418511813 0.356756977726 0.550318687677} H4 11 1
1 {} {0.11778336161 0.489885104531 0.747869367912} H5 12 1
1 {} {0.338240706748 0.545725272899 0.848984837445} H6 13 1
1 {} {0.389682738762 0.672057675598 0.341774922084} H7 14 1
1 {} {0.621662207997 0.704145305451 0.273030890939} H8 15 1
1 {} {0.564391731324 0.689443057496 0.509507046371} H10 16 1
8 {} {0.268382217002 0.644201939731 0.621391339718} O 17 1
1 {} {0.350505289014 0.695703777485 0.61783777396} 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