iterations/neb0_image05_iter207.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.474182252256 0.245764740218 0.489154447803} O1 1 1
14 {} {0.327263895034 0.227857843358 0.561025263254} Si1 2 1
14 {} {0.602936778481 0.343678899895 0.468328367789} Si2 3 1
8 {} {0.561107077052 0.499895028599 0.50227692241} O2 4 1
8 {} {0.278267070979 0.364005776442 0.637012454396} O3 5 1
14 {} {0.241480794715 0.523071245947 0.662310580933} Si3 6 1
14 {} {0.567737945439 0.654399453043 0.444829039577} Si4 7 1
1 {} {0.33887779518 0.119347666292 0.661433988512} H1 8 1
1 {} {0.226910808015 0.189558460347 0.457549407965} H2 9 1
1 {} {0.645230827419 0.338529179228 0.326202736565} H3 10 1
1 {} {0.710659097278 0.30520387079 0.562690248492} H4 11 1
1 {} {0.13386476636 0.521792843076 0.76981215769} H5 12 1
1 {} {0.367358041036 0.596734126135 0.699986707299} H6 13 1
1 {} {0.481872536558 0.729947942975 0.543297234244} H7 14 1
1 {} {0.507253353406 0.663232854809 0.306605565213} H8 15 1
1 {} {0.708486193027 0.706026826307 0.435469582818} H10 16 1
8 {} {0.180243638003 0.597905476977 0.526792127754} O 17 1
1 {} {0.256353135534 0.645565763811 0.476281345088} 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