iterations/neb0_image04_iter54.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
78 {} {0.660382371043 0.662841411522 0.000887558785103} Pt1 1.0 1 1
78 {} {0.410568571382 0.912982673137 0.000693527079041} Pt2 1.0 2 1
78 {} {0.41059894962 0.663024923003 0.00109527732138} Pt3 1.0 3 1
78 {} {0.160528999458 0.912856093209 0.00130874003969} Pt4 1.0 4 1
78 {} {0.910258263163 0.41279019365 0.000920973646304} Pt5 1.0 5 1
78 {} {0.910775382237 0.162552518389 0.00118857597169} Pt6 1.0 6 1
78 {} {0.660600369357 0.412893980258 0.00107837984045} Pt7 1.0 7 1
78 {} {0.160614012692 0.162667556097 0.000662326419447} Pt8 1.0 8 1
78 {} {0.910590674156 0.912909618235 0.00146938493107} Pt9 1.0 9 1
78 {} {0.910200257005 0.663118634731 0.000840627517062} Pt10 1.0 10 1
78 {} {0.660331457094 0.912932495332 0.000957624977875} Pt11 1.0 11 1
78 {} {0.160603655726 0.662970531422 0.00103604766122} Pt12 1.0 12 1
78 {} {0.660616775464 0.162738106133 0.00108045522788} Pt13 1.0 13 1
78 {} {0.410863941265 0.412741378553 0.00111415218138} Pt14 1.0 14 1
78 {} {0.410688787343 0.162616626032 0.000942113973649} Pt15 1.0 15 1
78 {} {0.160596506416 0.412736866022 0.000743537008323} Pt16 1.0 16 1
78 {} {0.743894632015 0.745739829565 0.0798784720094} Pt17 1.0 17 1
78 {} {0.743957695166 0.495359338275 0.0801080249561} Pt18 1.0 18 1
78 {} {0.493974486685 0.745986641587 0.0799307682446} Pt19 1.0 19 1
78 {} {-0.00620259702885 0.49560019309 0.079429547706} Pt20 1.0 20 1
78 {} {0.49411446641 -0.00443990676407 0.0800629288694} Pt21 1.0 21 1
78 {} {0.244184355268 0.245324710572 0.0796246584238} Pt22 1.0 22 1
78 {} {0.244420557071 -0.00440489992576 0.0799069850947} Pt23 1.0 23 1
78 {} {-0.00569178530348 0.244807807505 0.0798969214532} Pt24 1.0 24 1
78 {} {0.494180427744 0.495674536082 0.0801123114722} Pt25 1.0 25 1
78 {} {0.244023001071 0.745422831743 0.0802792038805} Pt26 1.0 26 1
78 {} {0.244216868698 0.495379296241 0.0796863894802} Pt27 1.0 27 1
78 {} {-0.00565240794426 0.745434038506 0.0801743085313} Pt28 1.0 28 1
78 {} {0.744627822391 0.245023832796 0.0801346209598} Pt29 1.0 29 1
78 {} {0.744036723932 -0.00448023341684 0.0802350254745} Pt30 1.0 30 1
78 {} {0.494442311864 0.245367502748 0.0800557778911} Pt31 1.0 31 1
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78 {} {0.0774342349491 0.577499675345 0.156838131668} Pt34 1.0 34 1
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78 {} {0.827244717813 0.577651328202 0.157329185075} Pt36 1.0 36 1
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78 {} {0.413754161909 0.407803041692 0.236131009544} Pt49 1.0 49 1
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78 {} {0.910447357875 0.91091756542 0.237556535444} Pt54 1.0 54 1
78 {} {0.908742641133 0.661114587517 0.235357885582} Pt55 1.0 55 1
78 {} {0.660677322868 0.911093592617 0.237115355057} Pt56 1.0 56 1
78 {} {0.160933512134 0.159478721845 0.236887402552} Pt57 1.0 57 1
78 {} {0.910156064929 0.410387840205 0.23687129434} Pt58 1.0 58 1
78 {} {0.911042460776 0.160484556594 0.237458560942} Pt59 1.0 59 1
78 {} {0.661567498191 0.410301287565 0.23800432483} Pt60 1.0 60 1
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78 {} {0.161355821229 0.911120304906 0.237496276232} Pt63 1.0 63 1
78 {} {0.660760477398 0.660849850788 0.237093290345} Pt64 1.0 64 1
1 {} {0.585660838352 0.350644306219 0.326992529774} H1 1.0 65 1
1 {} {0.453893959671 0.555953527822 0.306176390462} H2 1.0 66 1
1 {} {0.239827429351 0.508423881428 0.331252663744} H3 1.0 67 1
1 {} {0.10715601779 0.654878402688 0.331540072425} H4 1.0 68 1
8 {} {0.430105673683 0.586983716895 0.340491258639} O1 1.0 69 1
8 {} {0.15506929447 0.568936859969 0.31361059092} O2 1.0 70 1
8 {} {0.600972999045 0.342863671489 0.361934481526} O3 1.0 71 1
8 {} {0.343810885444 0.452324920679 0.382351986714} O4 1.0 72 1
16 {} {0.459397569312 0.478871828148 0.382991358583} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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