iterations/neb0_image05_iter29.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb0_image05 @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 {} {0.658098744708 0.660934641912 0.00174233555876} Pt1 1.0 1 1 78 {} {0.408113020676 0.911127792468 0.00172174748421} Pt2 1.0 2 1 78 {} {0.408222612555 0.661016221797 0.00200019248796} Pt3 1.0 3 1 78 {} {0.158128512125 0.911066351746 0.00200769944765} Pt4 1.0 4 1 78 {} {0.908030768164 0.410910814499 0.00173294059401} Pt5 1.0 5 1 78 {} {0.908056937727 0.161164145312 0.00171991697229} Pt6 1.0 6 1 78 {} {0.658289077637 0.410968586766 0.00179887658016} Pt7 1.0 7 1 78 {} {0.158004862278 0.161087333793 0.00159828381221} Pt8 1.0 8 1 78 {} {0.908127703255 0.91108794808 0.00202533891704} Pt9 1.0 9 1 78 {} {0.907977235374 0.661048581902 0.0018893819877} Pt10 1.0 10 1 78 {} {0.657997022812 0.911029957992 0.00188412038225} Pt11 1.0 11 1 78 {} {0.158188867965 0.661006230801 0.00190988555763} Pt12 1.0 12 1 78 {} {0.658195649264 0.161056288134 0.00178287671166} Pt13 1.0 13 1 78 {} {0.408250003408 0.410989466402 0.00203305445003} Pt14 1.0 14 1 78 {} {0.408113011194 0.16095345733 0.00190123788279} Pt15 1.0 15 1 78 {} {0.158166610765 0.410849064101 0.00189976042527} Pt16 1.0 16 1 78 {} {0.741512411802 0.744131964945 0.0808645663519} Pt17 1.0 17 1 78 {} {0.741503548545 0.493995581074 0.0808951582531} Pt18 1.0 18 1 78 {} {0.491179727148 0.744485352005 0.0808576687862} Pt19 1.0 19 1 78 {} {-0.0082717084784 0.494197985286 0.0807418101639} Pt20 1.0 20 1 78 {} {0.49148429417 -0.0059179343182 0.080961223951} Pt21 1.0 21 1 78 {} {0.241709040642 0.244157423672 0.0808682971483} Pt22 1.0 22 1 78 {} {0.241608291641 -0.00582382296583 0.0807177426341} Pt23 1.0 23 1 78 {} {-0.0083186982447 0.243885555736 0.0807583277043} Pt24 1.0 24 1 78 {} {0.490822902036 0.494517587845 0.0811933335529} Pt25 1.0 25 1 78 {} {0.241268409846 0.743708608156 0.0814113760248} Pt26 1.0 26 1 78 {} {0.241418268595 0.494305714682 0.0812259558401} Pt27 1.0 27 1 78 {} {-0.007929490259 0.743790515887 0.0812260971816} Pt28 1.0 28 1 78 {} {0.741514307093 0.244092871947 0.080893866798} Pt29 1.0 29 1 78 {} {0.741509408893 -0.00609621069134 0.0809108915178} Pt30 1.0 30 1 78 {} {0.491259676186 0.244186100137 0.0809793591666} Pt31 1.0 31 1 78 {} {-0.00789309862703 -0.00693433434251 0.081210652495} Pt32 1.0 32 1 78 {} {0.325566409354 0.326740050528 0.158683643636} Pt33 1.0 33 1 78 {} {0.074927143115 0.576597332395 0.15863424842} Pt34 1.0 34 1 78 {} {0.0745157173873 0.326641520646 0.158150422004} Pt35 1.0 35 1 78 {} {0.824915817768 0.576254505959 0.158261386756} Pt36 1.0 36 1 78 {} {0.57529952617 0.077144100567 0.158539242892} Pt37 1.0 37 1 78 {} {0.575107238552 0.826439979454 0.158500726805} Pt38 1.0 38 1 78 {} {0.324859131687 0.0768615092187 0.158435715576} Pt39 1.0 39 1 78 {} {0.824790111532 0.827190540512 0.158529043488} Pt40 1.0 40 1 78 {} {0.575139648732 0.576287808514 0.158663060424} Pt41 1.0 41 1 78 {} {0.575340682841 0.327187202266 0.158641115008} Pt42 1.0 42 1 78 {} {0.324339228366 0.577176377866 0.159532113939} Pt43 1.0 43 1 78 {} {0.824751683841 0.326759579774 0.158748531822} Pt44 1.0 44 1 78 {} {0.325128392919 0.826857689303 0.158630946708} Pt45 1.0 45 1 78 {} {0.0747100880557 0.07671887999 0.158380962819} Pt46 1.0 46 1 78 {} {0.0762423426284 0.824632250872 0.159992730196} Pt47 1.0 47 1 78 {} {0.825211913716 0.0770101365809 0.158403967615} Pt48 1.0 48 1 78 {} {0.411133790741 0.406663629156 0.237710672802} Pt49 1.0 49 1 78 {} {0.409206000879 0.158443821592 0.237548861429} Pt50 1.0 50 1 78 {} {0.15886312991 0.405580292042 0.236413515064} Pt51 1.0 51 1 78 {} {0.658703478163 0.159147754468 0.237928289775} Pt52 1.0 52 1 78 {} {0.15854409185 0.656568471929 0.238901152982} Pt53 1.0 53 1 78 {} {0.906929037018 0.910939629416 0.237420914525} Pt54 1.0 54 1 78 {} {0.90581715333 0.659575962535 0.23665989719} Pt55 1.0 55 1 78 {} {0.65796270458 0.909691472288 0.237497501266} Pt56 1.0 56 1 78 {} {0.158750809589 0.158763335295 0.237497976522} Pt57 1.0 57 1 78 {} {0.908222040285 0.408850425673 0.237586867006} Pt58 1.0 58 1 78 {} {0.90855468192 0.159393483065 0.237645993225} Pt59 1.0 59 1 78 {} {0.658989439348 0.408823074404 0.238620958589} Pt60 1.0 60 1 78 {} {0.408733054441 0.908949432747 0.237499462588} Pt61 1.0 61 1 78 {} {0.410115454851 0.658833800142 0.238051826081} Pt62 1.0 62 1 78 {} {0.159096974475 0.910085551306 0.237639709872} Pt63 1.0 63 1 78 {} {0.65846499851 0.658982573739 0.237623749973} Pt64 1.0 64 1 1 {} {0.625184401996 0.335654670328 0.317899140368} H1 1.0 65 1 1 {} {0.459448976226 0.584525407328 0.311673208734} H2 1.0 66 1 1 {} {0.239806049642 0.534256397177 0.324496514571} H3 1.0 67 1 1 {} {0.139191483724 0.698453636369 0.326845938315} H4 1.0 68 1 8 {} {0.455896209631 0.597965397889 0.346504531565} O1 1.0 69 1 8 {} {0.14890368106 0.614446673626 0.312497864878} O2 1.0 70 1 8 {} {0.624063263983 0.339972022877 0.352352365741} O3 1.0 71 1 8 {} {0.372626072807 0.425009627433 0.35454211089} O4 1.0 72 1 16 {} {0.477774173431 0.459263578021 0.372630505863} 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}} @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 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 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 19 16 0 0 20 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 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 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 11 {0 0 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{0 0 0} 0 280 28 23 {0 0 0} 0 281 26 19 {-1 0 0} 0 282 65 68 {0 0 0} 0 283 0 1 {0 0 0} 0 284 50 49 {0 0 0} 0 285 19 17 {0 0 0} 0 286 47 29 {0 -1 0} 0 287 63 57 {0 0 0} 0 288 45 44 {0 -1 0} 0 289 23 45 {1 0 0} 0 290 32 38 {0 0 0} 0 291 16 9 {0 0 0} 0 292 7 4 {-1 0 0} 0 293 10 0 {0 0 0} 0 294 16 19 {0 0 0} 0 295 16 20 {0 0 0} 0 296 59 41 {0 0 0} 0 297 44 22 {0 0 0} 0 298 29 27 {0 0 0} 0 299 10 12 {0 1 0} 0 300 36 41 {0 0 0} 0 301 35 16 {0 0 0} 0 302 42 48 {0 0 0} 0 303 26 11 {0 0 0} 0 304 63 37 {0 0 0} 0 305 26 30 {0 0 0} 0 306 31 25 {1 0 0} 0 307 40 37 {0 0 0} 0 308 39 37 {0 0 0} 0 309 17 24 {0 0 0} 0 310 24 18 {0 0 0} 0 311 36 20 {0 -1 0} 0 312 7 23 {-1 0 0} 0 313 15 13 {0 0 0} 0 314 62 56 {0 1 0} 0 315 8 5 {0 1 0} 0 316 3 25 {0 0 0} 0 317 29 8 {0 0 0} 0 318 40 17 {0 0 0} 0 319 25 42 {0 0 0} 0 320 3 31 {-1 0 0} 0 321 20 21 {0 1 0} 0 322 58 45 {1 0 0} 0 323 37 44 {0 0 0} 0 324 27 26 {1 0 0} 0 325 22 25 {0 0 0} 0 326 52 53 {-1 0 0} 0 327 20 38 {0 1 0} 0 328 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