iterations/neb0_image04_iter93.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.467203905939 0.233064667485 0.488345750482} O1 1 1
14 {} {0.329564236643 0.229046324021 0.577468339453} Si1 2 1
14 {} {0.583508193572 0.339296490247 0.439794350855} Si2 3 1
8 {} {0.516668578603 0.484688179173 0.403316193495} O2 4 1
8 {} {0.322937507684 0.357667114931 0.680397313538} O3 5 1
14 {} {0.279249619632 0.514369725181 0.700592280103} Si3 6 1
14 {} {0.527051011661 0.650305571672 0.401648617851} Si4 7 1
1 {} {0.329130341949 0.105013995453 0.659593665759} H1 8 1
1 {} {0.213290953404 0.233808377472 0.485234632768} H2 9 1
1 {} {0.647347501591 0.28304000648 0.317659627303} H3 10 1
1 {} {0.682376955861 0.350498336354 0.551285471448} H4 11 1
1 {} {0.131174845633 0.531620362531 0.694592299501} H5 12 1
1 {} {0.340509467024 0.560757558024 0.827532208037} H6 13 1
1 {} {0.401418093705 0.732702444516 0.392921488623} H7 14 1
1 {} {0.592696625938 0.681696751532 0.272046037479} H8 15 1
1 {} {0.604953226204 0.698762710383 0.518477433041} H10 16 1
8 {} {0.342972127925 0.604171878737 0.57797399343} O 17 1
1 {} {0.298032915274 0.682007454024 0.54217827747} 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