iterations/neb0_image02_iter4.sci output for 564: 4940072_SO2_t_3990147

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	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
78 {} {0.662596380342 0.663923033516 0.0012045258301} Pt1 1.0 1 1
78 {} {0.412596728866 0.913917064565 0.00120091269502} Pt2 1.0 2 1
78 {} {0.412601910489 0.663919046997 0.00120677390092} Pt3 1.0 3 1
78 {} {0.16259884753 0.913927131647 0.00119732330152} Pt4 1.0 4 1
78 {} {0.912598641777 0.413911236752 0.00120419581828} Pt5 1.0 5 1
78 {} {0.912597963745 0.16391764303 0.00119978213209} Pt6 1.0 6 1
78 {} {0.662601080605 0.413918475806 0.00119970950162} Pt7 1.0 7 1
78 {} {0.16259326629 0.163916249995 0.00120188830861} Pt8 1.0 8 1
78 {} {0.912594835838 0.913928133481 0.00120415099546} Pt9 1.0 9 1
78 {} {0.912593122743 0.663924062197 0.0012040152403} Pt10 1.0 10 1
78 {} {0.662597109377 0.913917722028 0.00120261535518} Pt11 1.0 11 1
78 {} {0.162596579679 0.663920359771 0.00120512844954} Pt12 1.0 12 1
78 {} {0.662606513846 0.163912732663 0.00120130361227} Pt13 1.0 13 1
78 {} {0.412604917564 0.413917060197 0.0012053721155} Pt14 1.0 14 1
78 {} {0.412603233115 0.163916154937 0.00120530429561} Pt15 1.0 15 1
78 {} {0.162598790389 0.413917718057 0.00120243943921} Pt16 1.0 16 1
78 {} {0.745938114914 0.747233706156 0.0791935167932} Pt17 1.0 17 1
78 {} {0.745936914934 0.497246883735 0.0791899892227} Pt18 1.0 18 1
78 {} {0.495937245069 0.747243498555 0.0792004242571} Pt19 1.0 19 1
78 {} {-0.00403521363337 0.497246254434 0.0792096984201} Pt20 1.0 20 1
78 {} {0.495929425134 -0.00276055534119 0.0791930988587} Pt21 1.0 21 1
78 {} {0.24592311546 0.247273553125 0.0792046583258} Pt22 1.0 22 1
78 {} {0.245943327795 -0.00275445213407 0.0791870835852} Pt23 1.0 23 1
78 {} {-0.00404303853303 0.247275404072 0.079207239295} Pt24 1.0 24 1
78 {} {0.495918074152 0.497251766078 0.0791968822137} Pt25 1.0 25 1
78 {} {0.245931262155 0.747237486894 0.0791983248854} Pt26 1.0 26 1
78 {} {0.245913118052 0.497242468885 0.0792135458512} Pt27 1.0 27 1
78 {} {-0.00404385827568 0.747202062421 0.0792016547478} Pt28 1.0 28 1
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78 {} {0.745934702753 -0.00275632551226 0.0791938864237} Pt30 1.0 30 1
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78 {} {0.0800188516074 0.57967736245 0.157502943001} Pt34 1.0 34 1
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78 {} {0.912440298154 0.913382353729 0.236054492874} Pt54 1.0 54 1
78 {} {0.911168261421 0.663648567638 0.235839870617} Pt55 1.0 55 1
78 {} {0.66322726746 0.91244230607 0.236160373424} Pt56 1.0 56 1
78 {} {0.163548558946 0.160949766056 0.235967294688} Pt57 1.0 57 1
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78 {} {0.663150940244 0.662518445913 0.236283998921} Pt64 1.0 64 1
1 {} {0.542705059183 0.345901204548 0.32277025663} H1 1.0 65 1
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1 {} {0.250616315749 0.481008430596 0.324051076286} H3 1.0 67 1
1 {} {0.112459749388 0.598004559622 0.322671561014} H4 1.0 68 1
8 {} {0.421772082705 0.495227228849 0.339547715733} O1 1.0 69 1
8 {} {0.161535856627 0.504992642847 0.314288835483} O2 1.0 70 1
8 {} {0.582409016211 0.413253560015 0.382788015918} O3 1.0 71 1
8 {} {0.303770134335 0.544196702315 0.394970622066} O4 1.0 72 1
16 {} {0.44858795816 0.452682184885 0.391878818417} 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} {11.0868992727 11.0868992727 29.0524114545 90 90 60.0000014545} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868992727 0 0} {5.54344939261 9.60153656011 0} {0 0 29.0524114545}} {{0.0901965441737 0 0} {-0.0520749960056 0.104149996591 0} {0 0 0.0344205506509}}
@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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