iterations/neb0_image02_iter16.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 {} {0.66231928142 0.663877804356 0.000779192536009} Pt1 1.0 1 1 78 {} {0.412393546164 0.913759841973 0.000715419980325} Pt2 1.0 2 1 78 {} {0.412413511165 0.663839805103 0.000815356109789} Pt3 1.0 3 1 78 {} {0.162385457442 0.9138793012 0.000714774083631} Pt4 1.0 4 1 78 {} {0.912409996889 0.413729421176 0.000805393824671} Pt5 1.0 5 1 78 {} {0.912381617977 0.163808724642 0.000751686889026} Pt6 1.0 6 1 78 {} {0.662411477561 0.41380179786 0.000729047959538} Pt7 1.0 7 1 78 {} {0.162314784453 0.163845537214 0.000779900131217} Pt8 1.0 8 1 78 {} {0.912347718729 0.913891381382 0.00080440217825} Pt9 1.0 9 1 78 {} {0.912316975821 0.66387305959 0.000793434268947} Pt10 1.0 10 1 78 {} {0.66235987685 0.913805272628 0.000757862823156} Pt11 1.0 11 1 78 {} {0.162377270076 0.663845451322 0.000818352472985} Pt12 1.0 12 1 78 {} {0.662471096998 0.16373731361 0.000758925070586} Pt13 1.0 13 1 78 {} {0.412448926623 0.413791836918 0.00081891785948} Pt14 1.0 14 1 78 {} {0.412429335779 0.163775431613 0.000808023772507} Pt15 1.0 15 1 78 {} {0.162389474135 0.413791029701 0.000771016593924} Pt16 1.0 16 1 78 {} {0.74580616348 0.746936009159 0.0796125259382} Pt17 1.0 17 1 78 {} {0.745857835443 0.497046726112 0.0795750956941} Pt18 1.0 18 1 78 {} {0.495773245335 0.747069982286 0.0797042879543} Pt19 1.0 19 1 78 {} {-0.00387567402201 0.497005362785 0.0797778608645} Pt20 1.0 20 1 78 {} {0.495679875607 -0.00298896099699 0.0796011825516} Pt21 1.0 21 1 78 {} {0.245686553203 0.247389896825 0.0797652771063} Pt22 1.0 22 1 78 {} {0.245826878848 -0.00284691014998 0.0795184698403} Pt23 1.0 23 1 78 {} {-0.00387016280263 0.247398498813 0.0798063526322} Pt24 1.0 24 1 78 {} {0.495560414377 0.497185892173 0.0796485058333} Pt25 1.0 25 1 78 {} {0.245786244061 0.746966225138 0.0796736099543} Pt26 1.0 26 1 78 {} {0.245588800511 0.497047739571 0.0797916239606} Pt27 1.0 27 1 78 {} {-0.00398225088316 0.746633670643 0.0796677563959} Pt28 1.0 28 1 78 {} {0.745839012321 0.247043506452 0.0796054779465} Pt29 1.0 29 1 78 {} {0.745775626341 -0.00293498167158 0.0796375333413} Pt30 1.0 30 1 78 {} {0.49532267236 0.247260016652 0.0796867948697} Pt31 1.0 31 1 78 {} {-0.00405457930286 -0.00316671821228 0.0796391565404} Pt32 1.0 32 1 78 {} {0.329066337425 0.330074457063 0.157442873723} Pt33 1.0 33 1 78 {} {0.0795336135556 0.579828463649 0.157305339127} Pt34 1.0 34 1 78 {} {0.0802305031045 0.330256251757 0.157804402464} Pt35 1.0 35 1 78 {} {0.82931280398 0.579600142146 0.157030369482} Pt36 1.0 36 1 78 {} {0.579622379527 0.0800482565031 0.157083472527} Pt37 1.0 37 1 78 {} {0.579473855401 0.829769196719 0.157074472067} Pt38 1.0 38 1 78 {} {0.329495983165 0.0796068342998 0.157052166852} Pt39 1.0 39 1 78 {} {0.829398708053 0.830043112262 0.156935836192} Pt40 1.0 40 1 78 {} {0.579536236909 0.579400998497 0.157189711955} Pt41 1.0 41 1 78 {} {0.579775065565 0.329574934145 0.15695840899} Pt42 1.0 42 1 78 {} {0.329598774099 0.579726766411 0.157278947365} Pt43 1.0 43 1 78 {} {0.829538797306 0.329644077245 0.157060382072} Pt44 1.0 44 1 78 {} {0.329271849538 0.82988767372 0.157054570016} Pt45 1.0 45 1 78 {} {0.0791474005312 0.0799502598148 0.156970460694} Pt46 1.0 46 1 78 {} {0.0792913926568 0.829851412413 0.157113732039} Pt47 1.0 47 1 78 {} {0.829246465757 0.0800440255864 0.157196341069} Pt48 1.0 48 1 78 {} {0.415602086051 0.411092688153 0.235686211858} Pt49 1.0 49 1 78 {} {0.414074862201 0.160820616867 0.236041826691} Pt50 1.0 50 1 78 {} {0.162231871296 0.412737554974 0.236982144531} Pt51 1.0 51 1 78 {} {0.663459696056 0.162360865368 0.236958574513} Pt52 1.0 52 1 78 {} {0.162995380748 0.664950722433 0.23549350179} Pt53 1.0 53 1 78 {} {0.912503162206 0.913038068586 0.23617719298} Pt54 1.0 54 1 78 {} {0.910763683938 0.663755440191 0.235549552547} Pt55 1.0 55 1 78 {} {0.662972890593 0.912407531983 0.236156877468} Pt56 1.0 56 1 78 {} {0.163352115488 0.16102972222 0.236102734568} Pt57 1.0 57 1 78 {} {0.912009776849 0.412344501652 0.236156818735} Pt58 1.0 58 1 78 {} {0.913208796562 0.162260682591 0.236222790802} Pt59 1.0 59 1 78 {} {0.663759304525 0.41217730052 0.236691166968} Pt60 1.0 60 1 78 {} {0.413418716141 0.911848635983 0.236198862442} Pt61 1.0 61 1 78 {} {0.413960865448 0.662542232993 0.236841408213} Pt62 1.0 62 1 78 {} {0.163418479453 0.912592055094 0.236150185255} Pt63 1.0 63 1 78 {} {0.662854814239 0.662341934853 0.23627641852} Pt64 1.0 64 1 1 {} {0.525415483663 0.371864895119 0.321371719283} H1 1.0 65 1 1 {} {0.431891746514 0.555419910591 0.312750850098} H2 1.0 66 1 1 {} {0.254921379625 0.479986449528 0.324029339646} H3 1.0 67 1 1 {} {0.108454234412 0.604832539995 0.322473510115} H4 1.0 68 1 8 {} {0.433080971392 0.464326716707 0.326118166643} O1 1.0 69 1 8 {} {0.161052405727 0.507177495908 0.315801438444} O2 1.0 70 1 8 {} {0.593035503613 0.413398421355 0.387056987372} O3 1.0 71 1 8 {} {0.305086355634 0.548556173264 0.398528612681} O4 1.0 72 1 16 {} {0.450208417492 0.441050439669 0.396279781622} 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 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 50 32 0 0 49 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 21 7 0 0 7 5 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 72 68 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 47 43 0 0 40 24 0 0 23 5 0 0 43 40 0 0 19 9 0 0 29 10 0 0 15 7 0 0 56 38 0 0 35 33 0 0 28 6 0 0 33 19 0 0 58 51 0 0 50 34 0 0 39 35 0 0 40 35 0 0 4 0 0 0 26 13 0 0 26 15 0 0 41 28 0 0 63 61 0 0 47 41 0 0 15 11 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 20 1 0 0 38 36 0 0 42 24 0 0 23 17 0 0 60 44 0 0 30 12 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 14 12 0 0 35 19 0 0 31 23 0 0 31 5 0 0 57 43 0 0 60 49 0 0 42 33 0 0 29 12 0 0 52 42 0 0 36 29 0 0 11 3 0 0 33 26 0 0 60 55 0 0 39 33 0 0 46 33 0 0 24 2 0 0 54 35 0 0 41 40 0 0 59 40 0 0 18 1 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 53 47 0 0 43 28 0 0 24 13 0 0 51 49 0 0 11 8 0 0 18 2 0 0 34 32 0 0 30 29 0 0 55 39 0 0 26 25 0 0 58 47 0 0 10 1 0 0 6 5 0 0 39 16 0 0 62 58 0 0 27 11 0 0 24 6 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 28 23 0 0 26 19 0 0 68 65 0 0 1 0 0 0 50 49 0 0 19 17 0 0 47 29 0 0 63 57 0 0 45 44 0 0 45 23 0 0 38 32 0 0 16 9 0 0 7 4 0 0 10 0 0 0 20 16 0 0 19 16 0 0 59 41 0 0 44 22 0 0 29 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 50 {0 0 0} 0 8 32 49 {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} 0 23 21 14 {0 0 0} 0 24 6 2 {0 0 0} 0 25 25 2 {0 0 0} 0 26 13 14 {0 0 0} 0 27 60 38 {0 1 0} 0 28 57 59 {0 0 0} 0 29 42 41 {0 0 0} 0 30 19 27 {0 0 0} 0 31 44 38 {0 1 0} 0 32 47 31 {0 -1 0} 0 33 18 22 {0 0 0} 0 34 2 13 {0 0 0} 0 35 39 29 {0 0 0} 0 36 17 16 {0 0 0} 0 37 32 30 {0 0 0} 0 38 20 14 {0 1 0} 0 39 10 16 {0 0 0} 0 40 17 35 {0 0 0} 0 41 46 27 {-1 0 0} 0 42 32 48 {0 0 0} 0 43 24 30 {0 0 0} 0 44 46 62 {0 0 0} 0 45 7 21 {0 0 0} 0 46 7 5 {-1 0 0} 0 47 10 9 {0 0 0} 0 48 16 29 {0 0 0} 0 49 37 18 {0 0 0} 0 50 2 1 {0 0 0} 0 51 67 69 {0 0 0} 0 52 59 51 {0 0 0} 0 53 45 56 {0 0 0} 0 54 23 43 {0 0 0} 0 55 14 10 {0 -1 0} 0 56 36 32 {0 0 0} 0 57 36 51 {0 0 0} 0 58 5 28 {0 0 0} 0 59 21 32 {0 0 0} 0 60 57 58 {0 0 0} 0 61 4 23 {0 0 0} 0 62 0 9 {0 0 0} 0 63 60 56 {0 1 0} 0 64 56 34 {0 0 0} 0 65 42 40 {0 0 0} 0 66 34 21 {0 0 0} 0 67 26 21 {0 0 0} 0 68 50 54 {-1 0 0} 0 69 8 3 {1 0 0} 0 70 47 28 {0 0 0} 0 71 33 34 {0 0 0} 0 72 4 9 {0 0 0} 0 73 18 40 {0 0 0} 0 74 45 43 {-1 0 0} 0 75 62 61 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60 37 {0 0 0} 0 329 44 18 {0 0 0} 0 330 66 69 {0 0 0} 0 331 42 26 {0 0 0} 0 332 12 5 {0 0 0} 0 333 39 53 {0 0 0} 0 334 8 31 {0 0 0} 0 335 61 42 {0 0 0} 0 336 57 56 {1 0 0} 0 337 27 31 {0 0 0} 0 338 29 28 {0 1 0} 0 339 18 25 {0 0 0} 0 340 10 20 {0 0 0} 0 341 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