./iterations/neb0_image04_iter4.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb0_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 {} {0.659670710358 0.661941627779 0.00210215533298} Pt1 1.0 1 1 78 {} {0.409669348051 0.911945673573 0.00209975402} Pt2 1.0 2 1 78 {} {0.409676766211 0.661936869041 0.00210654125756} Pt3 1.0 3 1 78 {} {0.159671578058 0.911948291153 0.00210377442983} Pt4 1.0 4 1 78 {} {0.909669307794 0.411934023688 0.0021032160048} Pt5 1.0 5 1 78 {} {0.909672824648 0.161940501266 0.00210062683906} Pt6 1.0 6 1 78 {} {0.65967715302 0.411939073975 0.00210067372037} Pt7 1.0 7 1 78 {} {0.159667852416 0.161936214348 0.00209808827266} Pt8 1.0 8 1 78 {} {0.909668228522 0.911946919643 0.00210593398391} Pt9 1.0 9 1 78 {} {0.90966645005 0.661940303329 0.00210474664854} Pt10 1.0 10 1 78 {} {0.659664612857 0.911940935823 0.00210478462434} Pt11 1.0 11 1 78 {} {0.159670356989 0.661940254081 0.00210204861031} Pt12 1.0 12 1 78 {} {0.65967753661 0.161935890089 0.00210101405202} Pt13 1.0 13 1 78 {} {0.409679133385 0.411936424161 0.00210682338169} Pt14 1.0 14 1 78 {} {0.409671632725 0.161936695852 0.00210476598461} Pt15 1.0 15 1 78 {} {0.159670341634 0.411934094914 0.00210479997257} Pt16 1.0 16 1 78 {} {0.74300888621 0.745260883687 0.0800941392252} Pt17 1.0 17 1 78 {} {0.743007594368 0.495260614765 0.0800935665016} Pt18 1.0 18 1 78 {} {0.493001422216 0.745275892529 0.0800963170647} Pt19 1.0 19 1 78 {} {-0.00696837956822 0.495274351436 0.0801026374653} Pt20 1.0 20 1 78 {} {0.493003134285 -0.00474059305605 0.0800963054266} Pt21 1.0 21 1 78 {} {0.243008612423 0.245278031061 0.0800988624014} Pt22 1.0 22 1 78 {} {0.243012747428 -0.00473574355318 0.0800878311078} Pt23 1.0 23 1 78 {} {-0.00697877681246 0.245276326803 0.0800954595664} Pt24 1.0 24 1 78 {} {0.492974215023 0.495279192287 0.080105815243} Pt25 1.0 25 1 78 {} {0.242998423032 0.745238873397 0.0801046895832} Pt26 1.0 26 1 78 {} {0.2429857224 0.495280825991 0.080117553703} Pt27 1.0 27 1 78 {} {-0.00696062861357 0.745222733343 0.0801072563901} Pt28 1.0 28 1 78 {} {0.742997917217 0.245271798616 0.0800921415148} Pt29 1.0 29 1 78 {} {0.743010223799 -0.00474292715513 0.0800951642272} Pt30 1.0 30 1 78 {} {0.492981410454 0.24527532134 0.0801011933559} Pt31 1.0 31 1 78 {} {-0.00697004145839 -0.00478633532206 0.080103563548} Pt32 1.0 32 1 78 {} {0.326695789918 0.328169135546 0.158241062041} Pt33 1.0 33 1 78 {} {0.0770445443262 0.577926710405 0.158369247643} Pt34 1.0 34 1 78 {} {0.0767907894785 0.328076894715 0.157894141229} Pt35 1.0 35 1 78 {} {0.826624509517 0.57755205299 0.157661725577} Pt36 1.0 36 1 78 {} {0.576772297651 0.0780634454309 0.157729487783} Pt37 1.0 37 1 78 {} {0.576622000677 0.827728232835 0.157761356018} Pt38 1.0 38 1 78 {} {0.32652361668 0.0778529103265 0.157710970453} Pt39 1.0 39 1 78 {} {0.826472225091 0.828038359649 0.157685856308} Pt40 1.0 40 1 78 {} {0.576675117123 0.577583721913 0.15776713761} Pt41 1.0 41 1 78 {} {0.576490557394 0.328196391738 0.157797652883} Pt42 1.0 42 1 78 {} {0.32623673827 0.57808803019 0.15836250251} Pt43 1.0 43 1 78 {} {0.826717173271 0.327613589514 0.157751028796} Pt44 1.0 44 1 78 {} {0.326537094543 0.827847450445 0.157739055008} Pt45 1.0 45 1 78 {} {0.0762935706728 0.0779573957234 0.15762912919} Pt46 1.0 46 1 78 {} {0.076797581173 0.827399687902 0.15807789513} Pt47 1.0 47 1 78 {} {0.826618347102 0.0782072704632 0.157674787142} Pt48 1.0 48 1 78 {} {0.412633936052 0.409003334477 0.237331616634} Pt49 1.0 49 1 78 {} {0.411113689694 0.158821277775 0.236920658504} Pt50 1.0 50 1 78 {} {0.160046198711 0.408785672299 0.237362812061} Pt51 1.0 51 1 78 {} {0.660763890954 0.159745916839 0.237203033752} Pt52 1.0 52 1 78 {} {0.159250510258 0.661773660189 0.237746491442} Pt53 1.0 53 1 78 {} {0.908718652398 0.911841123423 0.236818329081} Pt54 1.0 54 1 78 {} {0.907874799608 0.661149355638 0.236645051009} Pt55 1.0 55 1 78 {} {0.659850250539 0.910441613223 0.237071588003} Pt56 1.0 56 1 78 {} {0.160397080774 0.159401865105 0.236932396241} Pt57 1.0 57 1 78 {} {0.90960498031 0.41010919 0.236987101217} Pt58 1.0 58 1 78 {} {0.91045007176 0.160287298206 0.23718778418} Pt59 1.0 59 1 78 {} {0.661254861847 0.41009799214 0.237472133887} Pt60 1.0 60 1 78 {} {0.410495910921 0.910064396064 0.237093402109} Pt61 1.0 61 1 78 {} {0.411939508929 0.660794719315 0.237329480712} Pt62 1.0 62 1 78 {} {0.160683597484 0.911241956138 0.236972369706} Pt63 1.0 63 1 78 {} {0.660238357853 0.660302342322 0.237190735848} Pt64 1.0 64 1 1 {} {0.593011328662 0.339844324786 0.317506820662} H1 1.0 65 1 1 {} {0.448143583564 0.570469253908 0.313663284872} H2 1.0 66 1 1 {} {0.24685715483 0.516601039925 0.324396304043} H3 1.0 67 1 1 {} {0.135091407565 0.656893304424 0.32385826579} H4 1.0 68 1 8 {} {0.446396967248 0.545652915815 0.341762220425} O1 1.0 69 1 8 {} {0.15426539041 0.569205488787 0.314796093639} O2 1.0 70 1 8 {} {0.611115045723 0.374789190145 0.366066196904} O3 1.0 71 1 8 {} {0.335212178332 0.485823832752 0.366393681305} O4 1.0 72 1 16 {} {0.4719865648 0.451654031804 0.381978242823} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}} @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 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 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 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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