iterations/neb0_image01_iter68.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 {} {0.467928404504 0.24062152627 0.472575965578} O1 1 1
14 {} {0.328385203809 0.248906686226 0.559271850906} Si1 2 1
14 {} {0.598532253964 0.331230664826 0.430618481541} Si2 3 1
8 {} {0.551717572875 0.475181400175 0.367795338589} O2 4 1
8 {} {0.332124526463 0.379612043952 0.658628761476} O3 5 1
14 {} {0.264265836594 0.515115776274 0.722618541685} Si3 6 1
14 {} {0.530040609286 0.637986625239 0.374304827274} Si4 7 1
1 {} {0.319430760883 0.125732164982 0.642204338612} H1 8 1
1 {} {0.213123971937 0.260134316544 0.465554302329} H2 9 1
1 {} {0.67120560281 0.256889488786 0.324545911276} H3 10 1
1 {} {0.682449838716 0.356297715402 0.551428403179} H4 11 1
1 {} {0.119982046684 0.489917492523 0.74626806237} H5 12 1
1 {} {0.340701548607 0.545961850821 0.846700713338} H6 13 1
1 {} {0.387338281949 0.67001745364 0.345169849223} H7 14 1
1 {} {0.619119587971 0.702701387396 0.274191247028} H8 15 1
1 {} {0.566291794787 0.690883004888 0.510035920294} H10 16 1
8 {} {0.269699212617 0.644837457935 0.619098190374} O 17 1
1 {} {0.347749091897 0.700490890663 0.620047289631} 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