./iterations/neb0_image03_iter21.sci output for 564: 4940072_SO2_t_3991047
Status: running#MD System 2.0 @Title neb0_image03 @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 {} {0.661059246248 0.66307510745 0.000996802703213} Pt1 1.0 1 1 78 {} {0.411130986155 0.912970054679 0.000866915516562} Pt2 1.0 2 1 78 {} {0.411178853475 0.663009311825 0.00108451544501} Pt3 1.0 3 1 78 {} {0.161120783184 0.91307372858 0.000985835355729} Pt4 1.0 4 1 78 {} {0.911203028371 0.412882990841 0.00106724742486} Pt5 1.0 5 1 78 {} {0.911156717542 0.1629754729 0.00103891380318} Pt6 1.0 6 1 78 {} {0.661171683708 0.412997046862 0.000978903590574} Pt7 1.0 7 1 78 {} {0.161017327855 0.163059602097 0.000983696687143} Pt8 1.0 8 1 78 {} {0.911133973564 0.913044061616 0.00114037203625} Pt9 1.0 9 1 78 {} {0.911050042368 0.663023226602 0.00104798567908} Pt10 1.0 10 1 78 {} {0.661072935596 0.912977756928 0.00101420722976} Pt11 1.0 11 1 78 {} {0.161131390469 0.662991139561 0.0010841683787} Pt12 1.0 12 1 78 {} {0.66121176538 0.162896128244 0.00102387050956} Pt13 1.0 13 1 78 {} {0.411169104762 0.412975475693 0.00109663810896} Pt14 1.0 14 1 78 {} {0.411146076585 0.162985879944 0.00107521887058} Pt15 1.0 15 1 78 {} {0.161130729154 0.412953651142 0.00104797384186} Pt16 1.0 16 1 78 {} {0.744534299734 0.746063699355 0.0800060990703} Pt17 1.0 17 1 78 {} {0.744595172489 0.496149221303 0.0799977431524} Pt18 1.0 18 1 78 {} {0.494496618569 0.746270837145 0.0801100105373} Pt19 1.0 19 1 78 {} {-0.00512329511534 0.496132977781 0.0801389161138} Pt20 1.0 20 1 78 {} {0.494442404501 -0.00388051439418 0.0800198009491} Pt21 1.0 21 1 78 {} {0.244558087866 0.246480190584 0.0801721625001} Pt22 1.0 22 1 78 {} {0.244637948534 -0.00370148308881 0.0798605441781} Pt23 1.0 23 1 78 {} {-0.00505756389208 0.246501425996 0.0802427418766} Pt24 1.0 24 1 78 {} {0.494198966819 0.496366747085 0.0801106838475} Pt25 1.0 25 1 78 {} {0.244569302466 0.745943353627 0.0801476263886} Pt26 1.0 26 1 78 {} {0.244415849493 0.496172647085 0.08021511417} Pt27 1.0 27 1 78 {} {-0.00512530793107 0.745673491069 0.0801274186329} Pt28 1.0 28 1 78 {} {0.744605591883 0.246187387073 0.080017043126} Pt29 1.0 29 1 78 {} {0.744519447061 -0.00385465557517 0.0800880468217} Pt30 1.0 30 1 78 {} {0.494081007604 0.246346756908 0.0801276931494} Pt31 1.0 31 1 78 {} {-0.0050916323353 -0.00438066708641 0.0802098480615} Pt32 1.0 32 1 78 {} {0.328279135177 0.329179284832 0.157934030321} Pt33 1.0 33 1 78 {} {0.0780855527381 0.578962540988 0.157518569513} Pt34 1.0 34 1 78 {} {0.078687247351 0.329080550495 0.158031665212} Pt35 1.0 35 1 78 {} {0.827942476861 0.578613414277 0.157475554586} Pt36 1.0 36 1 78 {} {0.578424455194 0.0792562138287 0.157710301927} Pt37 1.0 37 1 78 {} {0.578154753636 0.828836193272 0.157582186023} Pt38 1.0 38 1 78 {} {0.328251781159 0.0787467689844 0.157538469587} Pt39 1.0 39 1 78 {} {0.827967807547 0.829343206838 0.157459641047} Pt40 1.0 40 1 78 {} {0.578371136321 0.578298629188 0.157799741014} Pt41 1.0 41 1 78 {} {0.578616659427 0.32871823562 0.157622323656} Pt42 1.0 42 1 78 {} {0.328623964929 0.578567870302 0.15781579833} Pt43 1.0 43 1 78 {} {0.828031964429 0.328871523354 0.157712670816} Pt44 1.0 44 1 78 {} {0.328005543681 0.829143604144 0.157510252552} Pt45 1.0 45 1 78 {} {0.0778306007319 0.0790687432538 0.157508545615} Pt46 1.0 46 1 78 {} {0.0784140665006 0.828531127581 0.157880809406} Pt47 1.0 47 1 78 {} {0.827816411339 0.0792665796395 0.157751114759} Pt48 1.0 48 1 78 {} {0.41447065693 0.40948050453 0.236551334023} Pt49 1.0 49 1 78 {} {0.412340443295 0.160382732608 0.236484619224} Pt50 1.0 50 1 78 {} {0.160772057746 0.411107085514 0.236352060539} Pt51 1.0 51 1 78 {} {0.662040759985 0.161691764805 0.237725123734} Pt52 1.0 52 1 78 {} {0.161805098981 0.663018960844 0.23569682486} Pt53 1.0 53 1 78 {} {0.910911156998 0.912334301953 0.236642930143} Pt54 1.0 54 1 78 {} {0.909264960757 0.66273874044 0.235673362821} Pt55 1.0 55 1 78 {} {0.661449815285 0.911744377974 0.236535523494} Pt56 1.0 56 1 78 {} {0.161980496069 0.160522848155 0.236526596314} Pt57 1.0 57 1 78 {} {0.910990535816 0.411364324051 0.236579402487} Pt58 1.0 58 1 78 {} {0.911909323981 0.161355729515 0.236595031903} Pt59 1.0 59 1 78 {} {0.662276728958 0.410800681138 0.237695834844} Pt60 1.0 60 1 78 {} {0.412050439836 0.911060675471 0.236600984148} Pt61 1.0 61 1 78 {} {0.412789565176 0.662124068118 0.236924051104} Pt62 1.0 62 1 78 {} {0.162206846944 0.911948442554 0.236579329435} Pt63 1.0 63 1 78 {} {0.661592620972 0.661299897204 0.236663828642} Pt64 1.0 64 1 1 {} {0.563331140962 0.364471432433 0.322451502606} H1 1.0 65 1 1 {} {0.448874080373 0.57329336355 0.308911712601} H2 1.0 66 1 1 {} {0.254602535376 0.494356633186 0.325503923622} H3 1.0 67 1 1 {} {0.114564767224 0.633627310592 0.323918843752} H4 1.0 68 1 8 {} {0.430430317838 0.505278544146 0.324606490982} O1 1.0 69 1 8 {} {0.156455037892 0.535245091435 0.314246612613} O2 1.0 70 1 8 {} {0.600644538612 0.361836842382 0.375147409371} O3 1.0 71 1 8 {} {0.318184734892 0.489968345242 0.393983293721} O4 1.0 72 1 16 {} {0.457380438992 0.486420191647 0.390208313683} 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} {11.0868990909 11.0868990909 29.0524118182 90 90 60.0000018182} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868990909 0 0} {5.54344924077 9.60153643783 0} {0 0 29.0524118182}} {{0.0901965456528 0 0} {-0.0520749960963 0.104149997917 0} {0 0 0.03442055022}} @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 {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 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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