iterations/neb0_image02_iter13.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.468370838304 0.238728067571 0.474607078249} O1 1 1
14 {} {0.328708639442 0.245588744666 0.560944504156} Si1 2 1
14 {} {0.601698794427 0.326697173544 0.433200117534} Si2 3 1
8 {} {0.556605216917 0.474921380219 0.370768721318} O2 4 1
8 {} {0.331808799677 0.376384443427 0.660656953382} O3 5 1
14 {} {0.270406237255 0.514138891718 0.721944686556} Si3 6 1
14 {} {0.518253567681 0.637628913732 0.378158940519} Si4 7 1
1 {} {0.320496390848 0.122789179788 0.645129873835} H1 8 1
1 {} {0.213783581103 0.255767674881 0.466053340809} H2 9 1
1 {} {0.672893351676 0.245698109768 0.329139054367} H3 10 1
1 {} {0.687871266248 0.343954265274 0.554809481008} H4 11 1
1 {} {0.123401931985 0.49430161011 0.736375606176} H5 12 1
1 {} {0.342693061045 0.537619487789 0.849987595915} H6 13 1
1 {} {0.386148149789 0.703065357178 0.349524685539} H7 14 1
1 {} {0.601338646097 0.701641899763 0.273504585023} H8 15 1
1 {} {0.565859471536 0.685573202807 0.512982898081} H10 16 1
8 {} {0.287811756338 0.644711434556 0.611506867705} O 17 1
1 {} {0.331936441581 0.723308127058 0.601763001687} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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