./iterations/neb0_image04_iter8.sci output for 564: 4940072_SO2_t_3990147

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	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
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78 {} {0.409783387153 0.912052554516 0.00192971309575} Pt2 1.0 2 1
78 {} {0.409811744001 0.662023831944 0.00195496411944} Pt3 1.0 3 1
78 {} {0.159795120637 0.912062377939 0.00194669374882} Pt4 1.0 4 1
78 {} {0.909781417802 0.412015055043 0.00194454948805} Pt5 1.0 5 1
78 {} {0.909789577962 0.162038155714 0.00193247132016} Pt6 1.0 6 1
78 {} {0.659816682682 0.412027717343 0.00193363780878} Pt7 1.0 7 1
78 {} {0.159780191426 0.162016829492 0.00192537718301} Pt8 1.0 8 1
78 {} {0.909778447843 0.912058279649 0.0019540568995} Pt9 1.0 9 1
78 {} {0.909771563101 0.662036418561 0.00194845507679} Pt10 1.0 10 1
78 {} {0.659768063566 0.912036237679 0.00194885480268} Pt11 1.0 11 1
78 {} {0.15979128804 0.662032138938 0.00193864957854} Pt12 1.0 12 1
78 {} {0.659812377135 0.162021830751 0.00193504157092} Pt13 1.0 13 1
78 {} {0.409817071859 0.41201864514 0.00195708470347} Pt14 1.0 14 1
78 {} {0.409795471702 0.162022635216 0.0019492509686} Pt15 1.0 15 1
78 {} {0.159789716503 0.412012614876 0.00194956574046} Pt16 1.0 16 1
78 {} {0.743136304218 0.745330124411 0.080165385844} Pt17 1.0 17 1
78 {} {0.74313436191 0.495331086029 0.0801676634269} Pt18 1.0 18 1
78 {} {0.493106934165 0.745388887189 0.0801721052468} Pt19 1.0 19 1
78 {} {-0.00677321724944 0.495366225632 0.0801938724493} Pt20 1.0 20 1
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78 {} {0.24316547987 -0.00466901425427 0.0801467567229} Pt23 1.0 23 1
78 {} {-0.0068008654431 0.245375085479 0.0801712125443} Pt24 1.0 24 1
78 {} {0.493010451175 0.495407880119 0.0802041748225} Pt25 1.0 25 1
78 {} {0.243108169629 0.745249776008 0.0802041689338} Pt26 1.0 26 1
78 {} {0.243068651425 0.495391201384 0.0802502517682} Pt27 1.0 27 1
78 {} {-0.00674548320212 0.745190378744 0.0802119587453} Pt28 1.0 28 1
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1 {} {0.592453554171 0.34074162018 0.318395981468} H1 1.0 65 1
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1 {} {0.131879943543 0.660329148327 0.32448344602} H4 1.0 68 1
8 {} {0.444881217509 0.557738220741 0.341298312044} O1 1.0 69 1
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8 {} {0.317807655696 0.481920547694 0.369202964554} O4 1.0 72 1
16 {} {0.474450017441 0.454273572716 0.385297738742} S 1.0 73 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
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@end
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