iterations/neb1_max1_image03_iter5.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb1_max1_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 {} {0.665056878199 0.66574279465 -8.29552615967e-05} Pt1 1.0 1 1 78 {} {0.415196417594 0.915608024186 -0.000148545662047} Pt2 1.0 2 1 78 {} {0.415186439199 0.665777568798 -0.000111965971681} Pt3 1.0 3 1 78 {} {0.165092402691 0.915791786156 -0.000242435699551} Pt4 1.0 4 1 78 {} {0.915184965992 0.41565260418 0.000110092105956} Pt5 1.0 5 1 78 {} {0.915117417637 0.1657743034 -9.96844150514e-05} Pt6 1.0 6 1 78 {} {0.665241533331 0.415622461874 -0.00016637884157} Pt7 1.0 7 1 78 {} {0.165151886599 0.165799862347 0.000158048821328} Pt8 1.0 8 1 78 {} {0.914987296432 0.915814787951 -0.000242569691758} Pt9 1.0 9 1 78 {} {0.915038388492 0.665689071514 -4.16671304744e-05} Pt10 1.0 10 1 78 {} {0.665135208862 0.915656662849 -0.00017563967446} Pt11 1.0 11 1 78 {} {0.165053340205 0.665758881713 -0.000142216773339} Pt12 1.0 12 1 78 {} {0.665269818163 0.165565808292 -0.000128574444766} Pt13 1.0 13 1 78 {} {0.415191127784 0.415578886841 -0.000149125093227} Pt14 1.0 14 1 78 {} {0.415138137446 0.165591296726 6.85189208258e-05} Pt15 1.0 15 1 78 {} {0.165088438308 0.415591305569 0.000106264957662} Pt16 1.0 16 1 78 {} {0.748608352703 0.748801934481 0.0784759592943} Pt17 1.0 17 1 78 {} {0.748703790005 0.498939020488 0.078504268561} Pt18 1.0 18 1 78 {} {0.498672859874 0.7488767385 0.0785448267567} Pt19 1.0 19 1 78 {} {-0.00111660694144 0.498777994673 0.0788380805658} Pt20 1.0 20 1 78 {} {0.498561362151 -0.00115297157463 0.0785038006562} Pt21 1.0 21 1 78 {} {0.248552959303 0.249236980441 0.078983206911} Pt22 1.0 22 1 78 {} {0.248715355412 -0.000945691404897 0.0784403671453} Pt23 1.0 23 1 78 {} {-0.000898980832468 0.249325138964 0.0788286314433} Pt24 1.0 24 1 78 {} {0.498685875632 0.498839811491 0.0782950400501} Pt25 1.0 25 1 78 {} {0.248571758615 0.749058625676 0.0782842723388} Pt26 1.0 26 1 78 {} {0.24855686876 0.498853692153 0.0784924958944} Pt27 1.0 27 1 78 {} {-0.00139638409401 0.748759182172 0.078333353028} Pt28 1.0 28 1 78 {} {0.748768691254 0.248956037912 0.0784681606566} Pt29 1.0 29 1 78 {} {0.748486353648 -0.000934022827867 0.0784416273615} Pt30 1.0 30 1 78 {} {0.498233581976 0.249031404671 0.0784859635649} Pt31 1.0 31 1 78 {} {-0.0014824233222 -0.000662487397128 0.0783155874198} Pt32 1.0 32 1 78 {} {0.331025736904 0.332349440619 0.156739718294} Pt33 1.0 33 1 78 {} {0.0823846289422 0.5816702142 0.156690398783} Pt34 1.0 34 1 78 {} {0.0830678834509 0.332771343408 0.157681608043} Pt35 1.0 35 1 78 {} {0.832043213317 0.581876306425 0.156367989482} Pt36 1.0 36 1 78 {} {0.58224379915 0.0821495719523 0.156160742929} Pt37 1.0 37 1 78 {} {0.582434456377 0.831893503633 0.156220098589} Pt38 1.0 38 1 78 {} {0.332263216386 0.0815528671105 0.15640433023} Pt39 1.0 39 1 78 {} {0.832293765731 0.832321550081 0.155928215905} Pt40 1.0 40 1 78 {} {0.58254099801 0.581461097423 0.156228865175} Pt41 1.0 41 1 78 {} {0.582937765831 0.331226194574 0.155721505009} Pt42 1.0 42 1 78 {} {0.332278437664 0.582636770679 0.155713320858} Pt43 1.0 43 1 78 {} {0.832985494843 0.331546005037 0.156146004218} Pt44 1.0 44 1 78 {} {0.331918557787 0.832263113185 0.156079914156} Pt45 1.0 45 1 78 {} {0.0820779023248 0.082480369707 0.156182421718} Pt46 1.0 46 1 78 {} {0.081480507439 0.832959407715 0.155635646005} Pt47 1.0 47 1 78 {} {0.832330478619 0.0821316025782 0.156316066066} Pt48 1.0 48 1 78 {} {0.416800584211 0.414753625034 0.23337782098} Pt49 1.0 49 1 78 {} {0.417080567438 0.162797269544 0.235311164148} Pt50 1.0 50 1 78 {} {0.164018665012 0.415277197083 0.237653264251} Pt51 1.0 51 1 78 {} {0.666318816589 0.164326763577 0.235691866054} Pt52 1.0 52 1 78 {} {0.165350651117 0.667690790348 0.234383858261} Pt53 1.0 53 1 78 {} {0.915591692525 0.915353696399 0.235416549808} Pt54 1.0 54 1 78 {} {0.91350077048 0.666971842538 0.235122975916} Pt55 1.0 55 1 78 {} {0.66585643562 0.914822057707 0.235457408492} Pt56 1.0 56 1 78 {} {0.166024707164 0.163035784071 0.235715392911} Pt57 1.0 57 1 78 {} {0.913709199972 0.415111613914 0.235704820037} Pt58 1.0 58 1 78 {} {0.915802037574 0.16471425533 0.23561426609} Pt59 1.0 59 1 78 {} {0.666473562561 0.414729300188 0.235368166035} Pt60 1.0 60 1 78 {} {0.416102965234 0.914363422499 0.235547653215} Pt61 1.0 61 1 78 {} {0.416301812238 0.665556429648 0.235472172965} Pt62 1.0 62 1 78 {} {0.165892113749 0.915023002027 0.235311637884} Pt63 1.0 63 1 78 {} {0.665414343166 0.665051331106 0.23560987063} Pt64 1.0 64 1 1 {} {0.498557789232 0.36001113717 0.323183251099} H1 1.0 65 1 1 {} {0.411723610231 0.519654102069 0.315811686912} H2 1.0 66 1 1 {} {0.251667012399 0.444741844775 0.321878911503} H3 1.0 67 1 1 {} {0.0887293967423 0.541013915315 0.319505130759} H4 1.0 68 1 8 {} {0.407581366369 0.441228042173 0.329887788583} O1 1.0 69 1 8 {} {0.163392572937 0.444358334814 0.316227410658} O2 1.0 70 1 8 {} {0.550995582301 0.455099290824 0.404249638645} O3 1.0 71 1 8 {} {0.294617133934 0.586349763888 0.421493536186} O4 1.0 72 1 16 {} {0.422000842784 0.456217752582 0.411621479101} 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} {11.0868998182 11.0868998182 29.0524103636 90 90 60.0000003637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998182 0 0} {5.54344984816 9.60153692696 0} {0 0 29.0524103636}} {{0.0901965397359 0 0} {-0.0520749957332 0.104149992611 0} {0 0 0.0344205519434}} @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 63 54 0 0 46 44 0 0 47 45 0 0 50 32 0 0 49 32 0 0 29 10 0 0 27 11 0 0 24 6 0 0 27 8 0 0 11 9 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 22 3 0 0 39 36 0 0 31 22 0 0 22 20 0 0 14 12 0 0 21 19 0 0 23 22 0 0 21 14 0 0 14 1 0 0 6 2 0 0 60 38 0 0 59 57 0 0 14 13 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 9 8 0 0 17 16 0 0 32 30 0 0 20 14 0 0 15 13 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 16 10 0 0 62 46 0 0 21 7 0 0 29 16 0 0 37 18 0 0 22 1 0 0 2 1 0 0 10 9 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 36 32 0 0 51 36 0 0 31 5 0 0 32 21 0 0 28 5 0 0 58 57 0 0 23 4 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 9 0 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 24 2 0 0 7 5 0 0 15 11 0 0 62 61 0 0 46 42 0 0 28 24 0 0 58 56 0 0 10 8 0 0 55 53 0 0 27 9 0 0 2 0 0 0 45 22 0 0 15 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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 47 43 0 0 40 24 0 0 43 40 0 0 19 9 0 0 15 7 0 0 56 38 0 0 35 33 0 0 29 8 0 0 33 19 0 0 58 51 0 0 28 12 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 25 2 0 0 63 61 0 0 47 41 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 38 36 0 0 42 24 0 0 20 1 0 0 23 17 0 0 60 44 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 35 19 0 0 31 23 0 0 57 43 0 0 60 49 0 0 42 33 0 0 52 42 0 0 36 29 0 0 11 3 0 0 29 12 0 0 33 26 0 0 60 55 0 0 46 33 0 0 39 33 0 0 54 35 0 0 41 40 0 0 59 40 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 14 10 0 0 53 47 0 0 43 28 0 0 51 49 0 0 11 8 0 0 24 13 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 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 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 31 8 0 0 23 7 0 0 62 56 0 0 8 5 0 0 6 4 0 0 18 2 0 0 25 3 0 0 40 17 0 0 7 1 0 0 42 25 0 0 21 20 0 0 31 3 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 26 11 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 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 30 12 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 54 63 {0 0 0} 0 3 46 44 {0 0 0} 0 4 45 47 {-1 0 0} 0 5 32 50 {0 0 0} 0 6 32 49 {0 0 0} 0 7 29 10 {0 0 -1} 0 8 27 11 {1 0 -1} 0 9 24 6 {0 0 -1} 0 10 8 27 {0 0 1} 0 11 11 9 {-1 0 1} 0 12 13 6 {0 0 0} 0 13 57 34 {1 0 0} 0 14 55 36 {0 1 0} 0 15 45 38 {0 0 0} 0 16 37 20 {0 0 0} 0 17 52 33 {0 0 0} 0 18 29 20 {0 0 0} 0 19 22 3 {0 0 -1} 0 20 39 36 {0 1 0} 0 21 22 31 {-1 0 0} 0 22 22 20 {0 0 0} 0 23 14 12 {0 0 -1} 0 24 19 21 {1 0 0} 0 25 22 23 {-1 1 0} 0 26 21 14 {0 0 0} 0 27 1 14 {0 1 1} 0 28 6 2 {0 0 0} 0 29 60 38 {0 1 0} 0 30 57 59 {0 0 0} 0 31 13 14 {0 0 1} 0 32 42 41 {0 0 0} 0 33 19 27 {0 0 0} 0 34 44 38 {0 1 0} 0 35 47 31 {0 -1 0} 0 36 18 22 {0 0 0} 0 37 2 13 {0 0 0} 0 38 39 29 {0 0 0} 0 39 9 8 {0 0 -1} 0 40 17 16 {0 0 0} 0 41 32 30 {0 0 0} 0 42 20 14 {0 1 0} 0 43 15 13 {0 0 -1} 0 44 17 35 {0 0 0} 0 45 46 27 {-1 0 0} 0 46 32 48 {0 0 0} 0 47 24 30 {0 0 0} 0 48 10 16 {0 0 1} 0 49 46 62 {0 0 0} 0 50 7 21 {0 0 0} 0 51 16 29 {0 0 0} 0 52 37 18 {0 0 0} 0 53 22 1 {0 0 -1} 0 54 2 1 {0 0 0} 0 55 10 9 {0 0 1} 0 56 67 69 {0 0 0} 0 57 59 51 {0 0 0} 0 58 45 56 {0 0 0} 0 59 23 43 {0 0 0} 0 60 36 32 {0 0 0} 0 61 36 51 {0 0 0} 0 62 31 5 {0 1 -1} 0 63 21 32 {0 0 0} 0 64 5 28 {0 0 1} 0 65 57 58 {0 0 0} 0 66 4 23 {0 0 0} 0 67 60 56 {0 1 0} 0 68 56 34 {0 0 0} 0 69 42 40 {0 0 0} 0 70 34 21 {0 0 0} 0 71 0 9 {0 0 1} 0 72 26 21 {0 0 0} 0 73 50 54 {-1 0 0} 0 74 8 3 {1 0 0} 0 75 47 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60 37 {0 0 0} 0 328 26 11 {0 0 -1} 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 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 1} 0 340 12 30 {0 0 1} 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