./iterations/neb0_image01_iter5.sci output for 564: 4940072_SO2_t_3991047
Status: running#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 78 {} {0.664563757105 0.665260640921 0.000568959847828} Pt1 1.0 1 1 78 {} {0.414569796799 0.91524830218 0.000565650527994} Pt2 1.0 2 1 78 {} {0.414574547185 0.665255531781 0.000570453903056} Pt3 1.0 3 1 78 {} {0.164569325048 0.915263679694 0.000556766945822} Pt4 1.0 4 1 78 {} {0.914566531028 0.415241933826 0.000568103141436} Pt5 1.0 5 1 78 {} {0.914562795283 0.165247262 0.00055680071704} Pt6 1.0 6 1 78 {} {0.664572102518 0.415250744206 0.000559272587365} Pt7 1.0 7 1 78 {} {0.16456136322 0.165248615352 0.000567150605523} Pt8 1.0 8 1 78 {} {0.914557900029 0.915274274238 0.000563933319688} Pt9 1.0 9 1 78 {} {0.914558355326 0.665268833265 0.00056877013334} Pt10 1.0 10 1 78 {} {0.664568564309 0.91525411167 0.000561147039581} Pt11 1.0 11 1 78 {} {0.16456448254 0.665262546495 0.000570500824247} Pt12 1.0 12 1 78 {} {0.664590384977 0.165239543878 0.000560635325408} Pt13 1.0 13 1 78 {} {0.414583271882 0.41524973485 0.000570029334795} Pt14 1.0 14 1 78 {} {0.414582176946 0.165244272495 0.000569671123461} Pt15 1.0 15 1 78 {} {0.164570643776 0.41525187608 0.000563001405813} Pt16 1.0 16 1 78 {} {0.747910090756 0.748554384512 0.0786149836188} Pt17 1.0 17 1 78 {} {0.747911002559 0.498587452287 0.0786092062973} Pt18 1.0 18 1 78 {} {0.497912324468 0.748567847141 0.0786272419561} Pt19 1.0 19 1 78 {} {-0.00203085883378 0.498554863546 0.0786483147548} Pt20 1.0 20 1 78 {} {0.497893953717 -0.0014316736056 0.0786117125943} Pt21 1.0 21 1 78 {} {0.24787019427 0.248634905872 0.0786411599223} Pt22 1.0 22 1 78 {} {0.247922461931 -0.00142064530731 0.0786074621401} Pt23 1.0 23 1 78 {} {-0.00204389128556 0.248628937475 0.0786410700235} Pt24 1.0 24 1 78 {} {0.49788615777 0.498599635452 0.0786127687085} Pt25 1.0 25 1 78 {} {0.247910624107 0.748575268434 0.0786135675421} Pt26 1.0 26 1 78 {} {0.247871899577 0.498558558469 0.078645604555} Pt27 1.0 27 1 78 {} {-0.00205703771543 0.748504215998 0.0786228327163} Pt28 1.0 28 1 78 {} {0.747933379646 0.248555678947 0.0786090093571} Pt29 1.0 29 1 78 {} {0.747908305931 -0.00141346925577 0.0786132880983} Pt30 1.0 30 1 78 {} {0.497833059983 0.248608327645 0.0786252402722} Pt31 1.0 31 1 78 {} {-0.00209278466955 -0.00142301870706 0.0786080189468} Pt32 1.0 32 1 78 {} {0.330814034176 0.331599628303 0.156742280397} Pt33 1.0 33 1 78 {} {0.0820145592153 0.580852961653 0.156907119026} Pt34 1.0 34 1 78 {} {0.0822055853882 0.33187831461 0.157027721494} Pt35 1.0 35 1 78 {} {0.831504865172 0.58129881361 0.156284930014} Pt36 1.0 36 1 78 {} {0.581891196261 0.0814722594526 0.15614621145} Pt37 1.0 37 1 78 {} {0.581788902096 0.831276288206 0.156259082379} Pt38 1.0 38 1 78 {} {0.331718907704 0.0810169751224 0.156240687777} Pt39 1.0 39 1 78 {} {0.83176160563 0.831443192323 0.156108284294} Pt40 1.0 40 1 78 {} {0.581714846974 0.581053047677 0.156343386424} Pt41 1.0 41 1 78 {} {0.582117648315 0.330959799251 0.156012415555} Pt42 1.0 42 1 78 {} {0.331542250302 0.581683556068 0.156343854154} Pt43 1.0 43 1 78 {} {0.831935058007 0.331074792641 0.156146415758} Pt44 1.0 44 1 78 {} {0.331533272963 0.831290703606 0.156285807651} Pt45 1.0 45 1 78 {} {0.0813245679882 0.0815075254988 0.156099239293} Pt46 1.0 46 1 78 {} {0.0813052891835 0.831493133179 0.156160048} Pt47 1.0 47 1 78 {} {0.831680149966 0.0813868244683 0.156387144221} Pt48 1.0 48 1 78 {} {0.417804523209 0.413307692995 0.234616543696} Pt49 1.0 49 1 78 {} {0.417100519473 0.161747122246 0.235249114906} Pt50 1.0 50 1 78 {} {0.165422481127 0.413066834672 0.237117010547} Pt51 1.0 51 1 78 {} {0.665940893878 0.163485900907 0.235843062559} Pt52 1.0 52 1 78 {} {0.165169597238 0.665889674357 0.235400438243} Pt53 1.0 53 1 78 {} {0.914930899542 0.914440252241 0.235538633785} Pt54 1.0 54 1 78 {} {0.913389470175 0.665330608272 0.235298763253} Pt55 1.0 55 1 78 {} {0.665504896805 0.913795358584 0.235545013289} Pt56 1.0 56 1 78 {} {0.165670137141 0.162000560683 0.235319080011} Pt57 1.0 57 1 78 {} {0.913744465047 0.4139852766 0.235428549461} Pt58 1.0 58 1 78 {} {0.915418009279 0.163818243552 0.235635775819} Pt59 1.0 59 1 78 {} {0.665987503595 0.41379069849 0.23576512849} Pt60 1.0 60 1 78 {} {0.415779499271 0.913297661523 0.235580286557} Pt61 1.0 61 1 78 {} {0.416105375782 0.664146879273 0.235963195134} Pt62 1.0 62 1 78 {} {0.165570274482 0.914047396686 0.235500740773} Pt63 1.0 63 1 78 {} {0.66511214074 0.664010725707 0.23566976182} Pt64 1.0 64 1 1 {} {0.506993133148 0.35248542187 0.326885169355} H1 1.0 65 1 1 {} {0.411689282462 0.529216814355 0.316828893175} H2 1.0 66 1 1 {} {0.252001339519 0.457093890177 0.323700334474} H3 1.0 67 1 1 {} {0.098102348033 0.557213470549 0.321814946693} H4 1.0 68 1 8 {} {0.408843720357 0.46412379054 0.33899207107} O1 1.0 69 1 8 {} {0.166018724604 0.46315217127 0.313984169434} O2 1.0 70 1 8 {} {0.558764904091 0.440337801618 0.393164754564} O3 1.0 71 1 8 {} {0.291427187546 0.574638168635 0.412825499384} O4 1.0 72 1 16 {} {0.42716523953 0.455306012385 0.399627480852} 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 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 22 20 0 0 31 22 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 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 20 {0 0 0} 0 18 22 31 {-1 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 {0 0 0} 0 76 16 0 {0 0 0} 0 77 46 42 {0 0 0} 0 78 24 28 {0 0 0} 0 79 7 3 {0 -1 0} 0 80 58 56 {1 0 0} 0 81 8 9 {0 0 0} 0 82 10 8 {0 0 0} 0 83 53 55 {0 0 0} 0 84 27 9 {0 0 0} 0 85 2 0 {0 0 0} 0 86 45 22 {0 -1 0} 0 87 4 15 {1 0 0} 0 88 52 50 {0 0 0} 0 89 37 55 {0 0 0} 0 90 30 36 {0 0 0} 0 91 8 12 {0 1 0} 0 92 17 4 {0 0 0} 0 93 34 35 {-1 0 0} 0 94 28 12 {0 0 0} 0 95 15 9 {-1 0 0} 0 96 51 55 {0 -1 0} 0 97 36 49 {0 0 0} 0 98 21 23 {-1 0 0} 0 99 6 0 {0 0 0} 0 100 45 62 {0 -1 0} 0 101 31 28 {0 1 0} 0 102 13 12 {0 0 0} 0 103 49 38 {0 0 0} 0 104 72 71 {0 0 0} 0 105 35 63 {0 0 0} 0 106 34 38 {0 0 0} 0 107 58 53 {0 -1 0} 0 108 48 52 {0 0 0} 0 109 18 20 {0 0 0} 0 110 2 11 {0 0 0} 0 111 39 27 {0 0 0} 0 112 23 34 {1 0 0} 0 113 62 60 {0 0 0} 0 114 7 1 {0 -1 0} 0 115 16 27 {0 0 0} 0 116 53 54 {0 0 0} 0 117 37 16 {0 0 0} 0 118 0 18 {0 0 0} 0 119 7 22 {0 -1 0} 0 120 59 48 {0 0 0} 0 121 57 50 {1 0 0} 0 122 37 35 {0 0 0} 0 123 58 43 {0 0 0} 0 124 51 53 {0 -1 0} 0 125 14 7 {0 0 0} 0 126 28 30 {0 0 0} 0 127 21 30 {0 0 0} 0 128 13 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28 23 {0 0 0} 0 280 26 19 {-1 0 0} 0 281 65 68 {0 0 0} 0 282 0 1 {0 0 0} 0 283 50 49 {0 0 0} 0 284 19 17 {0 0 0} 0 285 47 29 {0 -1 0} 0 286 63 57 {0 0 0} 0 287 45 44 {0 -1 0} 0 288 23 45 {1 0 0} 0 289 32 38 {0 0 0} 0 290 16 9 {0 0 0} 0 291 7 4 {-1 0 0} 0 292 10 0 {0 0 0} 0 293 16 20 {0 0 0} 0 294 16 19 {0 0 0} 0 295 59 41 {0 0 0} 0 296 44 22 {0 0 0} 0 297 29 27 {0 0 0} 0 298 10 12 {0 1 0} 0 299 36 41 {0 0 0} 0 300 35 16 {0 0 0} 0 301 42 48 {0 0 0} 0 302 26 11 {0 0 0} 0 303 63 37 {0 0 0} 0 304 26 30 {0 0 0} 0 305 31 25 {1 0 0} 0 306 40 37 {0 0 0} 0 307 39 37 {0 0 0} 0 308 17 24 {0 0 0} 0 309 24 18 {0 0 0} 0 310 36 20 {0 -1 0} 0 311 7 23 {-1 0 0} 0 312 15 13 {0 0 0} 0 313 62 56 {0 1 0} 0 314 8 5 {0 1 0} 0 315 3 25 {0 0 0} 0 316 29 8 {0 0 0} 0 317 40 17 {0 0 0} 0 318 25 42 {0 0 0} 0 319 3 31 {-1 0 0} 0 320 20 21 {0 1 0} 0 321 58 45 {1 0 0} 0 322 37 44 {0 0 0} 0 323 27 26 {1 0 0} 0 324 22 25 {0 0 0} 0 325 52 53 {-1 0 0} 0 326 20 38 {0 1 0} 0 327 60 37 {0 0 0} 0 328 44 18 {0 0 0} 0 329 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