iterations/neb0_image02_iter243.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 {} {0.458705765901 0.263485431182 0.490787472041} O1 1 1
14 {} {0.326766128659 0.239351297121 0.585142254925} Si1 2 1
14 {} {0.58353710198 0.348944385655 0.42804117742} Si2 3 1
8 {} {0.530548240161 0.491898630434 0.366389360019} O2 4 1
8 {} {0.312520519171 0.355847138812 0.700520399713} O3 5 1
14 {} {0.244638648115 0.503163119761 0.731359367236} Si3 6 1
14 {} {0.560608445275 0.653579942602 0.356808870924} Si4 7 1
1 {} {0.344192186707 0.109231979515 0.655378972823} H1 8 1
1 {} {0.206211143483 0.239813589367 0.497138910805} H2 9 1
1 {} {0.642153161191 0.268093166262 0.317739883611} H3 10 1
1 {} {0.682978704197 0.377671240821 0.535831263255} H4 11 1
1 {} {0.097717909528 0.487206164325 0.747255655862} H5 12 1
1 {} {0.311562880526 0.554299941503 0.854400708939} H6 13 1
1 {} {0.43592586015 0.720942324981 0.310698933547} H7 14 1
1 {} {0.672485451138 0.680648819701 0.26220260276} H8 15 1
1 {} {0.598798116096 0.707293430486 0.491353354776} H10 16 1
8 {} {0.260170261687 0.608693256574 0.6052948451} O 17 1
1 {} {0.34056574531 0.662354234585 0.594713929904} 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