iterations/neb2_max1_image01_iter2.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb2_max1_image01 @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 {} {0.666612140457 0.666660881421 -0.000120500107039} Pt1 1.0 1 1 78 {} {0.416637095678 0.916635535478 -0.00012230926373} Pt2 1.0 2 1 78 {} {0.41663561402 0.666661727083 -0.000121530983565} Pt3 1.0 3 1 78 {} {0.16662379894 0.916656822383 -0.000145223882677} Pt4 1.0 4 1 78 {} {0.91662238008 0.416639321694 -0.000108260288718} Pt5 1.0 5 1 78 {} {0.916603396562 0.166639146266 -0.000141011019926} Pt6 1.0 6 1 78 {} {0.666634808194 0.416638580049 -0.000141982891775} Pt7 1.0 7 1 78 {} {0.166617445658 0.166649624346 -0.000110023454996} Pt8 1.0 8 1 78 {} {0.916604254047 0.916690271684 -0.000139359340277} Pt9 1.0 9 1 78 {} {0.916608917182 0.666672966452 -0.000113412721561} Pt10 1.0 10 1 78 {} {0.666628937134 0.916654842403 -0.000139409192409} Pt11 1.0 11 1 78 {} {0.166621847395 0.666670882664 -0.000116805156622} Pt12 1.0 12 1 78 {} {0.666668554101 0.166632491234 -0.000141382034312} Pt13 1.0 13 1 78 {} {0.416649645517 0.416643050096 -0.000116063006474} Pt14 1.0 14 1 78 {} {0.416650214031 0.166633338138 -0.00011148502593} Pt15 1.0 15 1 78 {} {0.166624524677 0.416647917487 -0.000123034913375} Pt16 1.0 16 1 78 {} {0.749983007009 0.749923815933 0.0780023601088} Pt17 1.0 17 1 78 {} {0.749987773979 0.499986533372 0.0779974446721} Pt18 1.0 18 1 78 {} {0.499980465901 0.749956935707 0.0780316186732} Pt19 1.0 19 1 78 {} {8.50905177849e-05 0.499892355184 0.0780840393754} Pt20 1.0 20 1 78 {} {0.499942193719 -4.00427667243e-05 0.0780001405918} Pt21 1.0 21 1 78 {} {0.249889051145 0.250061280986 0.0780733220469} Pt22 1.0 22 1 78 {} {0.249999710213 -2.11636860001e-05 0.0779908959913} Pt23 1.0 23 1 78 {} {7.6747151696e-05 0.25005874804 0.0780456768338} Pt24 1.0 24 1 78 {} {0.49996868648 0.499997641652 0.077985978134} Pt25 1.0 25 1 78 {} {0.249990086235 0.749974059069 0.0779904980203} Pt26 1.0 26 1 78 {} {0.249911830513 0.499914543272 0.0780481026525} Pt27 1.0 27 1 78 {} {3.33539242305e-05 0.749832982756 0.0780115573456} Pt28 1.0 28 1 78 {} {0.750031702448 0.249926244161 0.0779954362426} Pt29 1.0 29 1 78 {} {0.749978754942 -2.51554658664e-06 0.0779941643889} Pt30 1.0 30 1 78 {} {0.499838587787 0.25001559626 0.0780106021647} Pt31 1.0 31 1 78 {} {-4.4960986244e-05 9.7337415995e-06 0.0779834218529} Pt32 1.0 32 1 78 {} {0.332543938946 0.333053445049 0.156148128926} Pt33 1.0 33 1 78 {} {0.0841274899609 0.582048340386 0.156347398522} Pt34 1.0 34 1 78 {} {0.0844077504144 0.333460752313 0.156662379906} Pt35 1.0 35 1 78 {} {0.833556532984 0.582881590296 0.155735399013} Pt36 1.0 36 1 78 {} {0.58403971257 0.082925485898 0.155501888198} Pt37 1.0 37 1 78 {} {0.583966155255 0.832774558187 0.15564629538} Pt38 1.0 38 1 78 {} {0.333892976795 0.0823559326199 0.155651448637} Pt39 1.0 39 1 78 {} {0.833979628815 0.832889985657 0.155465913129} Pt40 1.0 40 1 78 {} {0.583846850538 0.582499217993 0.15576093772} Pt41 1.0 41 1 78 {} {0.5844850805 0.332128848781 0.155282101671} Pt42 1.0 42 1 78 {} {0.333750591659 0.583245580026 0.155508645553} Pt43 1.0 43 1 78 {} {0.834134073911 0.332537051164 0.155497865755} Pt44 1.0 44 1 78 {} {0.333620166094 0.832758212983 0.155691008958} Pt45 1.0 45 1 78 {} {0.0834380904846 0.0830237470057 0.155477894833} Pt46 1.0 46 1 78 {} {0.0832208209741 0.833192301736 0.155382632807} Pt47 1.0 47 1 78 {} {0.833819674462 0.0827351007105 0.155857463458} Pt48 1.0 48 1 78 {} {0.419905820686 0.415123885943 0.233380764519} Pt49 1.0 49 1 78 {} {0.419606603372 0.163017177565 0.234539169925} Pt50 1.0 50 1 78 {} {0.167760210198 0.414674920761 0.236985484745} Pt51 1.0 51 1 78 {} {0.668109721053 0.165056045641 0.235233232685} Pt52 1.0 52 1 78 {} {0.167619859206 0.667463940366 0.234455006337} Pt53 1.0 53 1 78 {} {0.917497877391 0.915591832524 0.234992312518} Pt54 1.0 54 1 78 {} {0.915737594228 0.667066962779 0.234754912842} Pt55 1.0 55 1 78 {} {0.667862457183 0.915234483157 0.23490017602} Pt56 1.0 56 1 78 {} {0.167879977079 0.16312917743 0.234641258652} Pt57 1.0 57 1 78 {} {0.915489972497 0.415624699805 0.234773765023} Pt58 1.0 58 1 78 {} {0.917492032228 0.165312094226 0.234986036218} Pt59 1.0 59 1 78 {} {0.667933636971 0.415337893163 0.235062880233} Pt60 1.0 60 1 78 {} {0.417981282475 0.914675481465 0.234941169631} Pt61 1.0 61 1 78 {} {0.417878343209 0.665594131188 0.235358829091} Pt62 1.0 62 1 78 {} {0.167629696682 0.915278439377 0.234872247084} Pt63 1.0 63 1 78 {} {0.667149368811 0.665588440755 0.23502741448} Pt64 1.0 64 1 1 {} {0.475511446193 0.352991577599 0.330461092303} H1 1.0 65 1 1 {} {0.396714759972 0.50987348192 0.318289346035} H2 1.0 66 1 1 {} {0.252013795705 0.431577847868 0.323168123851} H3 1.0 67 1 1 {} {0.0860106408493 0.51192890218 0.32080879972} H4 1.0 68 1 8 {} {0.391089447284 0.440582351567 0.337989668536} O1 1.0 69 1 8 {} {0.1687417472 0.422552411872 0.31383824832} O2 1.0 70 1 8 {} {0.531462374231 0.46499508433 0.404071710779} O3 1.0 71 1 8 {} {0.285616744863 0.592493502197 0.429862164366} O4 1.0 72 1 16 {} {0.398943588936 0.47513035208 0.410536691637} 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} {11.0868999899 11.0868999899 29.0524100202 90 90 60.0000000202} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999899 0 0} {5.54344999156 9.60153704243 0} {0 0 29.0524100202}} {{0.090196538339 0 0} {-0.0520749956475 0.104149991359 0} {0 0 0.0344205523502}} @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 11 9 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 24 6 0 0 13 6 0 0 57 34 0 0 55 36 0 0 45 38 0 0 37 20 0 0 23 5 0 0 52 33 0 0 29 20 0 0 22 3 0 0 39 36 0 0 22 20 0 0 31 3 0 0 14 1 0 0 6 2 0 0 14 13 0 0 60 38 0 0 59 57 0 0 31 25 0 0 42 41 0 0 46 27 0 0 27 19 0 0 44 38 0 0 22 18 0 0 13 2 0 0 39 29 0 0 17 16 0 0 32 30 0 0 31 8 0 0 35 17 0 0 48 32 0 0 30 24 0 0 16 10 0 0 62 46 0 0 7 5 0 0 10 9 0 0 29 16 0 0 37 18 0 0 35 19 0 0 22 1 0 0 2 1 0 0 21 7 0 0 69 67 0 0 59 51 0 0 56 45 0 0 14 10 0 0 31 29 0 0 23 4 0 0 36 32 0 0 51 36 0 0 32 21 0 0 28 5 0 0 58 57 0 0 27 26 0 0 9 0 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 26 19 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 62 61 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 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 35 34 0 0 15 9 0 0 55 51 0 0 49 36 0 0 28 6 0 0 31 28 0 0 6 0 0 0 62 45 0 0 13 12 0 0 49 38 0 0 27 25 0 0 72 71 0 2 63 35 0 0 34 19 0 0 38 34 0 0 23 22 0 0 58 53 0 0 52 48 0 0 20 18 0 0 31 27 0 0 11 2 0 0 16 0 0 0 62 60 0 0 7 1 0 0 28 23 0 0 54 53 0 0 37 16 0 0 59 48 0 0 57 50 0 0 37 35 0 0 23 7 0 0 18 0 0 0 22 7 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 25 11 0 0 5 3 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 30 13 0 0 18 1 0 0 19 17 0 0 54 52 0 0 37 36 0 0 51 48 0 0 41 32 0 0 19 16 0 0 53 46 0 0 51 41 0 0 33 32 0 0 54 39 0 0 32 26 0 0 29 27 0 0 38 21 0 0 26 24 0 0 30 20 0 0 31 5 0 0 45 34 0 0 23 21 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 3 2 0 0 19 15 0 0 23 19 0 0 68 64 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 17 6 0 0 57 54 0 0 63 40 0 0 25 24 0 0 61 52 0 0 43 34 0 0 55 49 0 0 52 46 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 19 9 0 0 38 37 0 0 20 14 0 0 23 17 0 0 31 22 0 0 41 30 0 0 38 22 0 0 18 16 0 0 48 41 0 0 27 11 0 0 5 4 0 0 47 43 0 0 40 24 0 0 17 4 0 0 43 40 0 0 27 8 0 0 15 7 0 0 56 38 0 0 21 14 0 0 35 33 0 0 29 8 0 0 19 4 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 21 19 0 0 41 28 0 0 25 2 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 38 36 0 0 42 24 0 0 20 1 0 0 60 44 0 0 16 9 0 0 63 60 0 0 63 59 0 0 44 25 0 0 47 39 0 0 14 12 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 33 27 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 62 52 0 0 53 47 0 0 43 28 0 0 30 14 0 0 51 49 0 0 11 8 0 0 24 13 0 0 69 50 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 34 23 0 0 61 60 0 0 61 59 0 0 44 42 0 0 61 44 0 0 43 17 0 0 68 65 0 0 1 0 0 0 50 49 0 0 47 29 0 0 63 57 0 0 45 31 0 0 45 44 0 0 31 23 0 0 38 32 0 0 7 4 0 0 10 0 0 0 20 16 0 0 59 41 0 0 44 22 0 0 12 10 0 0 41 36 0 0 27 9 0 0 35 16 0 0 48 42 0 0 63 37 0 0 39 27 0 0 30 26 0 0 40 37 0 0 39 37 0 0 24 17 0 0 24 18 0 0 36 20 0 0 15 13 0 0 62 56 0 0 26 15 0 0 8 5 0 0 18 2 0 0 25 3 0 0 40 17 0 0 42 25 0 0 27 16 0 0 21 20 0 0 58 45 0 0 44 37 0 0 25 22 0 0 33 19 0 0 53 52 0 0 38 20 0 0 60 37 0 0 26 11 0 0 44 18 0 0 43 23 0 0 69 66 0 0 46 31 0 0 42 26 0 0 12 5 0 0 53 39 0 0 61 42 0 0 45 23 0 0 47 31 0 0 57 56 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 11 9 {-1 0 0} 0 3 54 63 {0 0 0} 0 4 46 44 {0 0 0} 0 5 45 47 {-1 0 0} 0 6 32 50 {0 0 0} 0 7 32 49 {0 0 0} 0 8 29 10 {0 0 -1} 0 9 24 6 {0 0 -1} 0 10 13 6 {0 0 0} 0 11 57 34 {1 0 0} 0 12 55 36 {0 1 0} 0 13 45 38 {0 0 0} 0 14 37 20 {0 0 0} 0 15 5 23 {1 0 1} 0 16 52 33 {0 0 0} 0 17 29 20 {0 0 0} 0 18 22 3 {0 0 -1} 0 19 39 36 {0 1 0} 0 20 22 20 {0 0 0} 0 21 3 31 {-1 1 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0 -1} 0 327 44 18 {0 0 0} 0 328 23 43 {-1 0 0} 0 329 66 69 {0 0 0} 0 330 46 31 {-1 1 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 45 23 {0 0 0} 0 336 31 47 {0 0 0} 0 337 57 56 {1 0 0} 0 338 29 28 {0 1 0} 0 339 18 25 {0 0 0} 0 340 10 20 {0 0 1} 0 341 12 30 {0 0 1} 0 342 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