./iterations/neb0_image01_iter41.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.414263362469 0.914951661981 -0.000160640976656} Pt2 1.0 2 1
78 {} {0.414253698986 0.665248341705 -5.80573310469e-06} Pt3 1.0 3 1
78 {} {0.164178615522 0.915156937712 -0.000246984243023} Pt4 1.0 4 1
78 {} {0.9143110188 0.414971685355 0.000113930893783} Pt5 1.0 5 1
78 {} {0.914144126741 0.165172067627 -9.61206932732e-05} Pt6 1.0 6 1
78 {} {0.664303770597 0.415014826568 -0.000177092768159} Pt7 1.0 7 1
78 {} {0.164141098867 0.165282586793 0.000117583144718} Pt8 1.0 8 1
78 {} {0.914068391345 0.915266550709 -0.000164016243998} Pt9 1.0 9 1
78 {} {0.91403976272 0.665124170278 9.93011754124e-06} Pt10 1.0 10 1
78 {} {0.664201891292 0.915073392464 -0.000173471169473} Pt11 1.0 11 1
78 {} {0.164196349947 0.66520681594 1.00630355714e-05} Pt12 1.0 12 1
78 {} {0.664406832516 0.164979091896 -0.000110352816791} Pt13 1.0 13 1
78 {} {0.414267822477 0.415030186081 -2.72465393136e-05} Pt14 1.0 14 1
78 {} {0.41418349381 0.164964335709 7.20997067758e-05} Pt15 1.0 15 1
78 {} {0.164122294689 0.415013026324 3.20208554572e-05} Pt16 1.0 16 1
78 {} {0.747697559137 0.74802345572 0.0788878080823} Pt17 1.0 17 1
78 {} {0.747783939157 0.498240826797 0.0788779595324} Pt18 1.0 18 1
78 {} {0.497766631221 0.748188260178 0.0790765668958} Pt19 1.0 19 1
78 {} {-0.00182872538805 0.497901832326 0.0793228646794} Pt20 1.0 20 1
78 {} {0.497566131909 -0.00180657379957 0.0788863223914} Pt21 1.0 21 1
78 {} {0.247535404717 0.248744457364 0.0794715546971} Pt22 1.0 22 1
78 {} {0.24784592715 -0.00160573686358 0.0787834029359} Pt23 1.0 23 1
78 {} {-0.00156377150464 0.248794520144 0.0793266747349} Pt24 1.0 24 1
78 {} {0.497785422457 0.498173048612 0.0787908241471} Pt25 1.0 25 1
78 {} {0.247796760378 0.748279533968 0.0788399929642} Pt26 1.0 26 1
78 {} {0.247615091481 0.498049946393 0.0789837509003} Pt27 1.0 27 1
78 {} {-0.00225222397144 0.747878250322 0.0787690883366} Pt28 1.0 28 1
78 {} {0.747876472464 0.248302253063 0.0789275723263} Pt29 1.0 29 1
78 {} {0.747533294632 -0.00155416532142 0.0788710926459} Pt30 1.0 30 1
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78 {} {0.914676691299 0.914530405174 0.235844760166} Pt54 1.0 54 1
78 {} {0.912568938488 0.666042892026 0.235254042199} Pt55 1.0 55 1
78 {} {0.664933791036 0.913892626235 0.235795636807} Pt56 1.0 56 1
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78 {} {0.915023058174 0.163801023118 0.235910779244} Pt59 1.0 59 1
78 {} {0.665878402983 0.413883304862 0.235909045732} Pt60 1.0 60 1
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78 {} {0.664583458101 0.664008248189 0.235929558033} Pt64 1.0 64 1
1 {} {0.506378089348 0.366473375249 0.322337466769} H1 1.0 65 1
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1 {} {0.252779259827 0.456696232683 0.321373425296} H3 1.0 67 1
1 {} {0.0940628984425 0.563059564073 0.319991816399} H4 1.0 68 1
8 {} {0.411781009236 0.446012655823 0.323207780708} O1 1.0 69 1
8 {} {0.160554563649 0.463060400062 0.317542333302} O2 1.0 70 1
8 {} {0.563513887926 0.446520075596 0.400740236239} O3 1.0 71 1
8 {} {0.302271480864 0.57553698802 0.41178183574} O4 1.0 72 1
16 {} {0.435571654501 0.446415424161 0.411329212871} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@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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