iterations/neb0_image01_iter72.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 {} {0.467880922369 0.24082444442 0.472759317447} O1 1 1
14 {} {0.328381956852 0.248967226847 0.559400068168} Si1 2 1
14 {} {0.598536837086 0.331390108824 0.430462104248} Si2 3 1
8 {} {0.551660579596 0.475199997354 0.36765433812} O2 4 1
8 {} {0.331768689862 0.379548229796 0.658749085717} O3 5 1
14 {} {0.264132851149 0.51539267221 0.72248115467} Si3 6 1
14 {} {0.530198556036 0.638111575016 0.374186961739} Si4 7 1
1 {} {0.319482086621 0.12587411838 0.642340690046} H1 8 1
1 {} {0.213216814389 0.260031039451 0.465686327492} H2 9 1
1 {} {0.671279914913 0.256796725949 0.324544556181} H3 10 1
1 {} {0.682389961438 0.356287866505 0.551307770433} H4 11 1
1 {} {0.119955785598 0.489624357294 0.746406929831} H5 12 1
1 {} {0.340421459501 0.546243374101 0.846703988939} H6 13 1
1 {} {0.38753006133 0.670108300477 0.344993135816} H7 14 1
1 {} {0.619367063356 0.702781720207 0.274065922966} H8 15 1
1 {} {0.56621829152 0.690780340947 0.510017410849} H10 16 1
8 {} {0.268760942756 0.644202814526 0.619239647857} O 17 1
1 {} {0.348903371207 0.700353030273 0.62005858555} 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