./iterations/neb0_image03_iter8.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_image03

@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 {} {0.661417672145 0.663150827433 0.00144271267889} Pt1 1.0 1 1
78 {} {0.411429682517 0.913130146547 0.00142997423203} Pt2 1.0 2 1
78 {} {0.411440401829 0.663137916116 0.00145099695709} Pt3 1.0 3 1
78 {} {0.161428078625 0.913156449443 0.00142841745332} Pt4 1.0 4 1
78 {} {0.911425159929 0.4131172205 0.00144540628961} Pt5 1.0 5 1
78 {} {0.911426314123 0.163136557231 0.00143280429487} Pt6 1.0 6 1
78 {} {0.66144095657 0.413133569748 0.00143010972801} Pt7 1.0 7 1
78 {} {0.161409344652 0.163131163966 0.00143577578598} Pt8 1.0 8 1
78 {} {0.911416473422 0.913159078949 0.0014481137107} Pt9 1.0 9 1
78 {} {0.911410411515 0.663147634163 0.00144114180445} Pt10 1.0 10 1
78 {} {0.661415105466 0.913133873128 0.00144087463192} Pt11 1.0 11 1
78 {} {0.16142444621 0.663138325058 0.00144409823888} Pt12 1.0 12 1
78 {} {0.661451761866 0.163117451891 0.00143482912828} Pt13 1.0 13 1
78 {} {0.411447229819 0.413130380606 0.00145001534991} Pt14 1.0 14 1
78 {} {0.411439713094 0.163127123928 0.00144764795625} Pt15 1.0 15 1
78 {} {0.161427395891 0.413129970532 0.00144104704562} Pt16 1.0 16 1
78 {} {0.744785456727 0.74641602448 0.0796621480894} Pt17 1.0 17 1
78 {} {0.744780053715 0.496442025359 0.079653586934} Pt18 1.0 18 1
78 {} {0.494771710608 0.746452242195 0.0796856813513} Pt19 1.0 19 1
78 {} {-0.00512488676361 0.496461102439 0.0797097634325} Pt20 1.0 20 1
78 {} {0.494754416384 -0.00356572470657 0.0796662458142} Pt21 1.0 21 1
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78 {} {0.244804965662 -0.00355835709931 0.0796397753283} Pt23 1.0 23 1
78 {} {-0.00516135233381 0.246541034231 0.0797028200087} Pt24 1.0 24 1
78 {} {0.494695714539 0.496477357138 0.079682193287} Pt25 1.0 25 1
78 {} {0.244766267506 0.746393265628 0.0796885415571} Pt26 1.0 26 1
78 {} {0.244704394503 0.496460481256 0.0797360178255} Pt27 1.0 27 1
78 {} {-0.00513409738086 0.746294971018 0.0796977443927} Pt28 1.0 28 1
78 {} {0.744755412068 0.246458779011 0.0796549085785} Pt29 1.0 29 1
78 {} {0.744781004534 -0.0035660944333 0.0796647294172} Pt30 1.0 30 1
78 {} {0.494649944839 0.246505361809 0.0796912034781} Pt31 1.0 31 1
78 {} {-0.00517295399475 -0.00367203590164 0.0796834426518} Pt32 1.0 32 1
78 {} {0.328174615822 0.329409315436 0.157687671149} Pt33 1.0 33 1
78 {} {0.0787660806974 0.578997530637 0.15777395599} Pt34 1.0 34 1
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78 {} {0.911062258762 0.912668794867 0.236377363045} Pt54 1.0 54 1
78 {} {0.909831511003 0.662676213473 0.236089449543} Pt55 1.0 55 1
78 {} {0.66187748524 0.911631691765 0.236506282963} Pt56 1.0 56 1
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78 {} {0.661979390029 0.661649646513 0.236629671347} Pt64 1.0 64 1
1 {} {0.562934648482 0.344621866154 0.320269210125} H1 1.0 65 1
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1 {} {0.254924728549 0.492452361653 0.324782233153} H3 1.0 67 1
1 {} {0.117605388485 0.628172880724 0.323722713323} H4 1.0 68 1
8 {} {0.428042189246 0.514494991581 0.336059874939} O1 1.0 69 1
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8 {} {0.614547543612 0.384504363027 0.377044336423} O3 1.0 71 1
8 {} {0.291943329501 0.529016943032 0.387071578466} O4 1.0 72 1
16 {} {0.463152783669 0.451478333941 0.391131774969} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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