iterations/neb0_image04_iter35.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 {} {0.660172602972 0.662534105497 0.0011322316846} Pt1 1.0 1 1
78 {} {0.410319501606 0.912634122138 0.000988423572916} Pt2 1.0 2 1
78 {} {0.410391893677 0.662593012393 0.00129113713184} Pt3 1.0 3 1
78 {} {0.160249428082 0.912563904027 0.00132924037467} Pt4 1.0 4 1
78 {} {0.910239148934 0.41244566079 0.0012098773319} Pt5 1.0 5 1
78 {} {0.910454660075 0.162437708913 0.00121308288298} Pt6 1.0 6 1
78 {} {0.660328473759 0.412595131609 0.00117603193841} Pt7 1.0 7 1
78 {} {0.160184626196 0.16257769551 0.000934568539892} Pt8 1.0 8 1
78 {} {0.910359455966 0.91257683081 0.00146064119199} Pt9 1.0 9 1
78 {} {0.910100654583 0.662637760638 0.00116983646713} Pt10 1.0 10 1
78 {} {0.660124045702 0.91260458457 0.00119531659684} Pt11 1.0 11 1
78 {} {0.160397038721 0.662495768084 0.00123300858594} Pt12 1.0 12 1
78 {} {0.660300226152 0.162498909734 0.00117862451196} Pt13 1.0 13 1
78 {} {0.410428276744 0.412513196466 0.00137950672824} Pt14 1.0 14 1
78 {} {0.410339075894 0.162428784439 0.00122408560482} Pt15 1.0 15 1
78 {} {0.160361807676 0.412414204208 0.00120597928929} Pt16 1.0 16 1
78 {} {0.743662208707 0.745575205126 0.0801014804313} Pt17 1.0 17 1
78 {} {0.743550175014 0.495487132223 0.0802468023463} Pt18 1.0 18 1
78 {} {0.493490051129 0.745823907072 0.0801842183757} Pt19 1.0 19 1
78 {} {-0.00625274050578 0.495591431396 0.079954095275} Pt20 1.0 20 1
78 {} {0.493730327055 -0.00448299881995 0.0802145526288} Pt21 1.0 21 1
78 {} {0.243846080773 0.245463249227 0.0800626214545} Pt22 1.0 22 1
78 {} {0.243890763732 -0.00439852016694 0.0799864954946} Pt23 1.0 23 1
78 {} {-0.00599842336537 0.245293180673 0.0801969371835} Pt24 1.0 24 1
78 {} {0.493496306637 0.495804686603 0.0803867674809} Pt25 1.0 25 1
78 {} {0.243637503904 0.745381005213 0.0804593818102} Pt26 1.0 26 1
78 {} {0.243795056288 0.495567889006 0.0802462974135} Pt27 1.0 27 1
78 {} {-0.00584118136901 0.745303335948 0.0803632840441} Pt28 1.0 28 1
78 {} {0.744008023248 0.245398461687 0.0801538637275} Pt29 1.0 29 1
78 {} {0.743718941715 -0.0044767111338 0.0802614669076} Pt30 1.0 30 1
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78 {} {0.328117636834 0.328044057713 0.157826118682} Pt33 1.0 33 1
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78 {} {0.826927496015 0.577809637446 0.157580411437} Pt36 1.0 36 1
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78 {} {0.909754367848 0.911765184999 0.237243568483} Pt54 1.0 54 1
78 {} {0.908045162528 0.661608479611 0.235696867849} Pt55 1.0 55 1
78 {} {0.660209316879 0.91143298627 0.236960593723} Pt56 1.0 56 1
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78 {} {0.909939690863 0.410547156807 0.237037431175} Pt58 1.0 58 1
78 {} {0.910678798475 0.160794720623 0.237099722673} Pt59 1.0 59 1
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78 {} {0.660541499338 0.660579121847 0.237040114907} Pt64 1.0 64 1
1 {} {0.603456315526 0.338091686107 0.326199085266} H1 1.0 65 1
1 {} {0.451973013644 0.560968055918 0.30908519926} H2 1.0 66 1
1 {} {0.243422791248 0.504292598394 0.328142274748} H3 1.0 67 1
1 {} {0.115406639045 0.656615770498 0.327577287094} H4 1.0 68 1
8 {} {0.426596066728 0.596837434623 0.340297807833} O1 1.0 69 1
8 {} {0.156023826462 0.567848221661 0.311274246212} O2 1.0 70 1
8 {} {0.59376695054 0.343772451603 0.359826521941} O3 1.0 71 1
8 {} {0.34672548761 0.44669986546 0.380415089991} O4 1.0 72 1
16 {} {0.459581213192 0.481695693918 0.382352265303} 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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