iterations/neb0_image01_iter71.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 {} {0.467912678772 0.240745112237 0.472675529816} O1 1 1
14 {} {0.328384430032 0.248930997889 0.559334790833} Si1 2 1
14 {} {0.598537834355 0.331297656243 0.430536372781} Si2 3 1
8 {} {0.5516984378 0.475193317575 0.367708959719} O2 4 1
8 {} {0.331908404963 0.379576838273 0.658700903184} O3 5 1
14 {} {0.264200042682 0.515281383085 0.72254565137} Si3 6 1
14 {} {0.53009401543 0.638059250016 0.37423080627} Si4 7 1
1 {} {0.319455727191 0.125819329591 0.642280889042} H1 8 1
1 {} {0.213176678356 0.260081768325 0.465631705256} H2 9 1
1 {} {0.671251673649 0.256832405534 0.324542750454} H3 10 1
1 {} {0.682414733539 0.356291419658 0.551365554007} H4 11 1
1 {} {0.119971446924 0.489740181825 0.746347200813} H5 12 1
1 {} {0.340540708206 0.546112617937 0.846708256095} H6 13 1
1 {} {0.387453310734 0.670080502347 0.345061749536} H7 14 1
1 {} {0.619263069831 0.702748677581 0.274117521887} H8 15 1
1 {} {0.566256252482 0.690830851069 0.510030815694} H10 16 1
8 {} {0.269155514237 0.644479789488 0.619171173469} O 17 1
1 {} {0.348411187078 0.700415845571 0.620067365281} 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