iterations/neb1_max2_image04_iter38.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb1_max2_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 {} {0.66087555144 0.662988236223 0.00065150592732} Pt1 1.0 1 1 78 {} {0.411106313543 0.913012353812 0.000554214106491} Pt2 1.0 2 1 78 {} {0.410997281407 0.663103425892 0.000574070944547} Pt3 1.0 3 1 78 {} {0.160839512491 0.913070942585 0.000844680405578} Pt4 1.0 4 1 78 {} {0.910902551479 0.41289561015 0.000703126451081} Pt5 1.0 5 1 78 {} {0.91119314052 0.162723874095 0.00104420042051} Pt6 1.0 6 1 78 {} {0.661075785586 0.412878211903 0.000700513961897} Pt7 1.0 7 1 78 {} {0.160997605845 0.163094205402 0.000717625461679} Pt8 1.0 8 1 78 {} {0.91093998565 0.912999338827 0.001035292564} Pt9 1.0 9 1 78 {} {0.910673374782 0.663140374431 0.000544806521394} Pt10 1.0 10 1 78 {} {0.660865050113 0.912958574257 0.000794473445995} Pt11 1.0 11 1 78 {} {0.16090084356 0.663045370886 0.000496653608995} Pt12 1.0 12 1 78 {} {0.661065948963 0.162742356858 0.000890985936654} Pt13 1.0 13 1 78 {} {0.411149011367 0.412813935346 0.00064228634854} Pt14 1.0 14 1 78 {} {0.41110655756 0.162779391066 0.000849118808916} Pt15 1.0 15 1 78 {} {0.161005156361 0.412860879573 0.000507289629862} Pt16 1.0 16 1 78 {} {0.7444703612 0.74582846323 0.0797320790487} Pt17 1.0 17 1 78 {} {0.744740691152 0.495541471417 0.0796845203004} Pt18 1.0 18 1 78 {} {0.494484818768 0.746149281238 0.0796087379624} Pt19 1.0 19 1 78 {} {-0.00544105083611 0.495802258208 0.079436424315} Pt20 1.0 20 1 78 {} {0.494609209498 -0.00418799240695 0.0799475839124} Pt21 1.0 21 1 78 {} {0.244778995113 0.246002704291 0.0797899256423} Pt22 1.0 22 1 78 {} {0.244585164528 -0.00368530318583 0.0796199036368} Pt23 1.0 23 1 78 {} {-0.00498641189785 0.245702778179 0.0799451132228} Pt24 1.0 24 1 78 {} {0.494606652214 0.495803682497 0.0795114753774} Pt25 1.0 25 1 78 {} {0.244436110239 0.745857046243 0.0795846617954} Pt26 1.0 26 1 78 {} {0.244532067977 0.495718524699 0.0793345470411} Pt27 1.0 27 1 78 {} {-0.00538357168648 0.745654729958 0.0796903775048} Pt28 1.0 28 1 78 {} {0.74488490543 0.245457951322 0.0798777792174} Pt29 1.0 29 1 78 {} {0.744485984995 -0.00422794393663 0.0800456048485} Pt30 1.0 30 1 78 {} {0.494618847792 0.245742772891 0.0798580726634} Pt31 1.0 31 1 78 {} {-0.00507858750366 -0.00474146058648 0.0802954191068} Pt32 1.0 32 1 78 {} {0.328379233522 0.328475819524 0.157333015372} Pt33 1.0 33 1 78 {} {0.0778542073856 0.578473851461 0.156727540575} Pt34 1.0 34 1 78 {} {0.0779962477811 0.328453732626 0.157471320568} Pt35 1.0 35 1 78 {} {0.827938940788 0.578208664225 0.157198365475} Pt36 1.0 36 1 78 {} {0.578117945073 0.0788525169986 0.157821520426} Pt37 1.0 37 1 78 {} {0.578038541105 0.82879619215 0.157593119296} Pt38 1.0 38 1 78 {} {0.32791137843 0.0789907966369 0.157660237495} Pt39 1.0 39 1 78 {} {0.827758801628 0.829254968545 0.157492493212} Pt40 1.0 40 1 78 {} {0.578535524626 0.578491490122 0.157112686576} Pt41 1.0 41 1 78 {} {0.5789343395 0.328337983831 0.157264096601} Pt42 1.0 42 1 78 {} {0.328189774947 0.578629708716 0.15678907747} Pt43 1.0 43 1 78 {} {0.828674049927 0.327906991774 0.157546724483} Pt44 1.0 44 1 78 {} {0.327465268812 0.830017459545 0.157017810297} Pt45 1.0 45 1 78 {} {0.0780030732745 0.0786977436784 0.157782028151} Pt46 1.0 46 1 78 {} {0.0783348732374 0.828236584891 0.157872083891} Pt47 1.0 47 1 78 {} {0.828319087473 0.0784994759346 0.157939325188} Pt48 1.0 48 1 78 {} {0.412454511851 0.410321792167 0.235439575063} Pt49 1.0 49 1 78 {} {0.411732181861 0.160991643042 0.236901931455} Pt50 1.0 50 1 78 {} {0.160557372348 0.410553376555 0.235488527632} Pt51 1.0 51 1 78 {} {0.661772189817 0.161375513313 0.236998815994} Pt52 1.0 52 1 78 {} {0.161289210357 0.661418275126 0.235548265206} Pt53 1.0 53 1 78 {} {0.910974826061 0.911838367088 0.237129824024} Pt54 1.0 54 1 78 {} {0.909370920117 0.662423163956 0.235474908701} Pt55 1.0 55 1 78 {} {0.661043268473 0.912034347256 0.23694616909} Pt56 1.0 56 1 78 {} {0.16129676841 0.161039779213 0.236897774706} Pt57 1.0 57 1 78 {} {0.910776628579 0.411498132767 0.236641133461} Pt58 1.0 58 1 78 {} {0.911320186252 0.161473439016 0.237100469011} Pt59 1.0 59 1 78 {} {0.662356755926 0.411247919714 0.236335757715} Pt60 1.0 60 1 78 {} {0.411336476967 0.912063269053 0.236704725684} Pt61 1.0 61 1 78 {} {0.411848470336 0.663617485999 0.234967469853} Pt62 1.0 62 1 78 {} {0.161571679753 0.911994512104 0.236825218856} Pt63 1.0 63 1 78 {} {0.66135222845 0.661794648055 0.236631552311} Pt64 1.0 64 1 1 {} {0.561069934786 0.381297771926 0.335466080756} H1 1.0 65 1 1 {} {0.458991039834 0.572860679628 0.305314698984} H2 1.0 66 1 1 {} {0.246512877712 0.509649573866 0.329018360661} H3 1.0 67 1 1 {} {0.101950967798 0.642826319922 0.328992868346} H4 1.0 68 1 8 {} {0.425953942604 0.518978703925 0.324293565753} O1 1.0 69 1 8 {} {0.150596568232 0.546676031951 0.318463605672} O2 1.0 70 1 8 {} {0.595926687595 0.340164862432 0.36954842948} O3 1.0 71 1 8 {} {0.349589407851 0.45894337035 0.398990990206} O4 1.0 72 1 16 {} {0.46402987605 0.48138646161 0.387526166913} 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} {11.0868989091 11.0868989091 29.0524121818 90 90 60.0000021818} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 62 44 0 0 46 25 0 0 27 8 0 0 11 9 0 0 63 54 0 0 46 44 0 0 47 45 0 0 49 32 0 0 50 32 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 52 33 0 0 29 20 0 0 39 36 0 0 31 22 0 0 22 20 0 0 17 6 0 0 21 19 0 0 14 1 0 0 23 22 0 0 21 14 0 0 6 2 0 0 25 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 42 41 0 0 27 19 0 0 44 38 0 0 47 31 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 20 14 0 0 16 10 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 62 46 0 0 7 5 0 0 21 7 0 0 10 9 0 0 29 16 0 0 37 18 0 0 2 1 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 14 10 0 0 36 32 0 0 51 36 0 0 28 5 0 0 32 21 0 0 58 57 0 0 23 4 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 21 0 0 54 50 0 0 8 3 0 0 47 28 0 0 34 33 0 0 9 4 0 0 40 18 0 0 45 43 0 0 62 61 0 0 16 0 0 0 46 42 0 0 28 24 0 0 7 3 0 0 58 56 0 0 9 8 0 0 10 8 0 0 55 53 0 0 27 9 0 0 2 0 0 0 45 22 0 0 15 4 0 0 52 50 0 0 55 37 0 0 36 30 0 0 12 8 0 0 17 4 0 0 35 34 0 0 28 12 0 0 15 9 0 0 55 51 0 0 49 36 0 0 23 21 0 0 6 0 0 0 62 45 0 0 31 28 0 0 13 12 0 0 49 38 0 0 72 71 0 2 63 35 0 0 38 34 0 0 58 53 0 0 52 48 0 0 20 18 0 0 11 2 0 0 39 27 0 0 34 23 0 0 62 60 0 0 7 1 0 0 27 16 0 0 54 53 0 0 37 16 0 0 18 0 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 13 11 0 0 43 35 0 0 22 3 0 0 5 3 0 0 30 13 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 53 46 0 0 51 41 0 0 33 32 0 0 54 39 0 0 32 26 0 0 38 21 0 0 26 24 0 0 30 20 0 0 45 34 0 0 17 0 0 0 12 6 0 0 21 15 0 0 15 14 0 0 46 45 0 0 46 39 0 0 47 36 0 0 33 27 0 0 3 2 0 0 19 4 0 0 23 19 0 0 22 21 0 0 50 48 0 0 49 48 0 0 18 17 0 0 6 4 0 0 63 55 0 0 50 33 0 0 44 40 0 0 57 54 0 0 63 40 0 0 25 24 0 0 22 1 0 0 61 52 0 0 27 25 0 0 43 34 0 0 55 49 0 0 30 14 0 0 52 46 0 0 19 15 0 0 34 19 0 0 59 58 0 0 57 35 0 0 47 46 0 0 43 41 0 0 3 1 0 0 59 43 0 0 38 37 0 0 41 30 0 0 38 22 0 0 18 16 0 0 45 31 0 0 48 41 0 0 25 11 0 0 5 4 0 0 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27 0 0 12 10 0 0 41 36 0 0 35 16 0 0 48 42 0 0 26 11 0 0 63 37 0 0 30 26 0 0 31 25 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 23 7 0 0 15 13 0 0 62 56 0 0 8 5 0 0 25 3 0 0 29 8 0 0 40 17 0 0 42 25 0 0 31 3 0 0 21 20 0 0 58 45 0 0 44 37 0 0 27 26 0 0 25 22 0 0 53 52 0 0 38 20 0 0 60 37 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 0 0 31 8 0 0 61 42 0 0 57 56 0 0 31 27 0 0 29 28 0 0 25 18 0 0 20 10 0 0 51 47 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 62 44 {0 0 0} 0 1 46 25 {0 0 0} 0 2 8 27 {0 0 0} 0 3 11 9 {-1 0 0} 0 4 54 63 {0 0 0} 0 5 46 44 {0 0 0} 0 6 45 47 {-1 0 0} 0 7 32 49 {0 0 0} 0 8 32 50 {0 0 0} 0 9 13 6 {0 0 0} 0 10 57 34 {1 0 0} 0 11 55 36 {0 1 0} 0 12 45 38 {0 0 0} 0 13 37 20 {0 0 0} 0 14 52 33 {0 0 0} 0 15 29 20 {0 0 0} 0 16 39 36 {0 1 0} 0 17 22 31 {-1 0 0} 0 18 22 20 {0 0 0} 0 19 17 6 {0 0 0} 0 20 19 21 {1 0 0} 0 21 1 14 {0 1 0} 0 22 22 23 {-1 1 0} 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329 66 69 {0 0 0} 0 330 42 26 {0 0 0} 0 331 12 5 {0 0 0} 0 332 39 53 {0 0 0} 0 333 8 31 {0 0 0} 0 334 61 42 {0 0 0} 0 335 57 56 {1 0 0} 0 336 27 31 {0 0 0} 0 337 29 28 {0 1 0} 0 338 18 25 {0 0 0} 0 339 10 20 {0 0 0} 0 340 47 51 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end