./iterations/neb0_image04_iter17.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 {} {0.660068906166 0.662309411833 0.00143697914685} Pt1 1.0 1 1 78 {} {0.410100936863 0.912338639799 0.00139073058146} Pt2 1.0 2 1 78 {} {0.410179415305 0.662289828513 0.00151102276181} Pt3 1.0 3 1 78 {} {0.16011396272 0.912369705918 0.00148918356888} Pt4 1.0 4 1 78 {} {0.91009766957 0.412230423384 0.00147601096518} Pt5 1.0 5 1 78 {} {0.910105903723 0.162312622225 0.00142424195481} Pt6 1.0 6 1 78 {} {0.660193054877 0.412281246983 0.00142748110358} Pt7 1.0 7 1 78 {} {0.160028869188 0.1622981257 0.00137617403724} Pt8 1.0 8 1 78 {} {0.910089543171 0.912355994868 0.00153788913935} Pt9 1.0 9 1 78 {} {0.910044339656 0.662320378595 0.00148160519674} Pt10 1.0 10 1 78 {} {0.660040015495 0.912306845995 0.0014822534106} Pt11 1.0 11 1 78 {} {0.16012551925 0.6622771509 0.00146241353912} Pt12 1.0 12 1 78 {} {0.660167647748 0.162270653533 0.00143273241534} Pt13 1.0 13 1 78 {} {0.410178246652 0.412264019561 0.0015351404557} Pt14 1.0 14 1 78 {} {0.410133103956 0.162268830283 0.00149693780618} Pt15 1.0 15 1 78 {} {0.160114928003 0.412239223062 0.0014914819604} Pt16 1.0 16 1 78 {} {0.743494072765 0.745489284935 0.0803095760153} Pt17 1.0 17 1 78 {} {0.743510068728 0.495496190863 0.0803233277424} Pt18 1.0 18 1 78 {} {0.49334140718 0.745712809685 0.0803478080866} Pt19 1.0 19 1 78 {} {-0.00625868329863 0.495563900807 0.080360598609} Pt20 1.0 20 1 78 {} {0.493431631007 -0.00451230103125 0.0803483393668} Pt21 1.0 21 1 78 {} {0.243519962414 0.245630606365 0.0803641861993} Pt22 1.0 22 1 78 {} {0.243564192041 -0.0044166249768 0.0802078892623} Pt23 1.0 23 1 78 {} {-0.00625775843742 0.245577878346 0.0803688261813} Pt24 1.0 24 1 78 {} {0.493089517955 0.495748214583 0.0804448810722} Pt25 1.0 25 1 78 {} {0.243384104007 0.745268116032 0.080464650179} Pt26 1.0 26 1 78 {} {0.243318775988 0.495622672201 0.0805480625006} Pt27 1.0 27 1 78 {} {-0.00612710703327 0.745075761104 0.080460640217} Pt28 1.0 28 1 78 {} {0.743513278231 0.24552535699 0.0802923223685} Pt29 1.0 29 1 78 {} {0.743510405883 -0.00459807210726 0.0803429745277} Pt30 1.0 30 1 78 {} {0.493135823585 0.245652834358 0.0804021950687} Pt31 1.0 31 1 78 {} {-0.00615672609666 -0.00509940107528 0.08049761375} Pt32 1.0 32 1 78 {} {0.327232096125 0.328456765696 0.158135494832} Pt33 1.0 33 1 78 {} {0.0771165285303 0.578023218935 0.157883030797} Pt34 1.0 34 1 78 {} {0.0772089743975 0.328317778584 0.157891715905} Pt35 1.0 35 1 78 {} {0.827044661371 0.577865218566 0.157662867348} Pt36 1.0 36 1 78 {} {0.577303367551 0.0785156341236 0.157798050441} Pt37 1.0 37 1 78 {} {0.577088742151 0.828026213102 0.157780874348} Pt38 1.0 38 1 78 {} {0.327051062234 0.0781414959725 0.157720130833} Pt39 1.0 39 1 78 {} {0.826933098986 0.828474846071 0.157715384695} Pt40 1.0 40 1 78 {} {0.577323637047 0.577606512178 0.157899285581} Pt41 1.0 41 1 78 {} {0.577381740063 0.328296527458 0.157826534444} Pt42 1.0 42 1 78 {} {0.32687731709 0.578331721349 0.158241760022} Pt43 1.0 43 1 78 {} {0.826879498039 0.328174373612 0.157910174824} Pt44 1.0 44 1 78 {} {0.326989301212 0.828374062485 0.157738996269} Pt45 1.0 45 1 78 {} {0.0767533859484 0.0783143383923 0.157668918231} Pt46 1.0 46 1 78 {} {0.0778436384093 0.826938694386 0.158498834849} Pt47 1.0 47 1 78 {} {0.826941955992 0.0785324302883 0.157773611557} Pt48 1.0 48 1 78 {} {0.413386712094 0.408920990281 0.237234057454} Pt49 1.0 49 1 78 {} {0.411357071561 0.159669740978 0.236788930725} Pt50 1.0 50 1 78 {} {0.160598028861 0.408105509967 0.2363446602} Pt51 1.0 51 1 78 {} {0.660861389649 0.160714405558 0.237543282777} Pt52 1.0 52 1 78 {} {0.160316571471 0.660276881008 0.23741277419} Pt53 1.0 53 1 78 {} {0.909463158393 0.911936688199 0.236819458333} Pt54 1.0 54 1 78 {} {0.908141359971 0.661566272624 0.236160057113} Pt55 1.0 55 1 78 {} {0.660277695779 0.910932905846 0.236863629289} Pt56 1.0 56 1 78 {} {0.160876204997 0.159947214521 0.236805678337} Pt57 1.0 57 1 78 {} {0.91013133226 0.410447742153 0.236862108293} Pt58 1.0 58 1 78 {} {0.910824542648 0.160640247581 0.236932775118} Pt59 1.0 59 1 78 {} {0.661036066676 0.410025761969 0.238102794804} Pt60 1.0 60 1 78 {} {0.410970737112 0.910326654356 0.236892289344} Pt61 1.0 61 1 78 {} {0.41205842043 0.660670970159 0.237340407947} Pt62 1.0 62 1 78 {} {0.161143488611 0.911418612782 0.236867511621} Pt63 1.0 63 1 78 {} {0.660649317884 0.660560355718 0.236958314335} Pt64 1.0 64 1 1 {} {0.596749964008 0.342778937507 0.32565550591} H1 1.0 65 1 1 {} {0.451264017327 0.567791721088 0.307373520463} H2 1.0 66 1 1 {} {0.24660092427 0.508122538032 0.325480411927} H3 1.0 67 1 1 {} {0.124831423539 0.655150414387 0.32491298426} H4 1.0 68 1 8 {} {0.436094201906 0.578382653028 0.341223819682} O1 1.0 69 1 8 {} {0.154779305785 0.562929539466 0.312199614892} O2 1.0 70 1 8 {} {0.616415004504 0.345672982854 0.360453715249} O3 1.0 71 1 8 {} {0.329124101171 0.464527347128 0.379351738922} O4 1.0 72 1 16 {} {0.4564491155 0.469942171652 0.381519499582} 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