./iterations/neb1_max2_image03_iter14.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb1_max2_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 {} {0.66079868455 0.663066273648 0.000686295371198} Pt1 1.0 1 1 78 {} {0.411030193762 0.913061285147 0.000527442495068} Pt2 1.0 2 1 78 {} {0.410992952559 0.663137977188 0.000690620164251} Pt3 1.0 3 1 78 {} {0.160798394287 0.91312323615 0.000896366607807} Pt4 1.0 4 1 78 {} {0.910783959332 0.412936753041 0.000728809005887} Pt5 1.0 5 1 78 {} {0.91115315921 0.162734725487 0.00104172362092} Pt6 1.0 6 1 78 {} {0.661064546011 0.412924304929 0.000789432788566} Pt7 1.0 7 1 78 {} {0.161047073841 0.163020358683 0.000739153421758} Pt8 1.0 8 1 78 {} {0.910834251438 0.913044760609 0.00104268510132} Pt9 1.0 9 1 78 {} {0.91056315185 0.663199155634 0.000570704708887} Pt10 1.0 10 1 78 {} {0.660791642929 0.912977905531 0.000758457169254} Pt11 1.0 11 1 78 {} {0.160801276486 0.663116304498 0.000559235507957} Pt12 1.0 12 1 78 {} {0.661051526766 0.1627040115 0.000910819573697} Pt13 1.0 13 1 78 {} {0.41117082479 0.4128029952 0.000694489717852} Pt14 1.0 14 1 78 {} {0.411055825999 0.162821155777 0.000903664847442} Pt15 1.0 15 1 78 {} {0.160974244634 0.412839001347 0.000606396640275} Pt16 1.0 16 1 78 {} {0.744402296489 0.745878625044 0.0797765070635} Pt17 1.0 17 1 78 {} {0.74477222423 0.495550491589 0.0797705079186} Pt18 1.0 18 1 78 {} {0.494514674365 0.746182349719 0.0796506219756} Pt19 1.0 19 1 78 {} {-0.0055585669602 0.495804696205 0.0794334413177} Pt20 1.0 20 1 78 {} {0.49463808647 -0.00423354828777 0.079958695152} Pt21 1.0 21 1 78 {} {0.24486412996 0.24602274433 0.0799118001546} Pt22 1.0 22 1 78 {} {0.244653107983 -0.00367557454803 0.0796619405279} Pt23 1.0 23 1 78 {} {-0.00490464809261 0.245584923391 0.0799256871136} Pt24 1.0 24 1 78 {} {0.494697155902 0.495763660007 0.0795534238751} Pt25 1.0 25 1 78 {} {0.244334249191 0.745891720038 0.0795845277784} Pt26 1.0 26 1 78 {} {0.244598875515 0.495622907931 0.0793968162579} Pt27 1.0 27 1 78 {} {-0.00545783809773 0.745669971022 0.0797114972293} Pt28 1.0 28 1 78 {} {0.744971622656 0.245343477728 0.0798882008233} Pt29 1.0 29 1 78 {} {0.744402748422 -0.00423222198432 0.0800708089207} Pt30 1.0 30 1 78 {} {0.494627516301 0.245723692845 0.0799299531211} Pt31 1.0 31 1 78 {} {-0.00512536270049 -0.00472038137584 0.0803177388288} Pt32 1.0 32 1 78 {} {0.328469785544 0.328469137318 0.157525074354} Pt33 1.0 33 1 78 {} {0.0778266187143 0.578369155696 0.156727223115} Pt34 1.0 34 1 78 {} {0.077985824923 0.328378985031 0.15747974454} Pt35 1.0 35 1 78 {} {0.827963740393 0.578156231449 0.157286022549} Pt36 1.0 36 1 78 {} {0.578095529177 0.0787610883181 0.157893903318} Pt37 1.0 37 1 78 {} {0.577993396224 0.828771558678 0.157694777103} Pt38 1.0 38 1 78 {} {0.327881455715 0.0791023729684 0.157746504789} Pt39 1.0 39 1 78 {} {0.827740047848 0.829319483185 0.157527011493} Pt40 1.0 40 1 78 {} {0.578781993333 0.578439772607 0.15711622917} Pt41 1.0 41 1 78 {} {0.579301846862 0.328167627081 0.157273966633} Pt42 1.0 42 1 78 {} {0.328183527169 0.578796226356 0.156714684149} Pt43 1.0 43 1 78 {} {0.829071826945 0.327552352291 0.157577921044} Pt44 1.0 44 1 78 {} {0.327178589576 0.830469930095 0.156983901941} Pt45 1.0 45 1 78 {} {0.0780007651907 0.0787499137861 0.157890165889} Pt46 1.0 46 1 78 {} {0.0782491800267 0.828393577091 0.157909160198} Pt47 1.0 47 1 78 {} {0.82844928689 0.0783971038181 0.158005241386} Pt48 1.0 48 1 78 {} {0.412414649009 0.410340870822 0.235390145208} Pt49 1.0 49 1 78 {} {0.411652827508 0.160700374117 0.237048660017} Pt50 1.0 50 1 78 {} {0.159972718303 0.410731169792 0.235626765469} Pt51 1.0 51 1 78 {} {0.661907258867 0.161144289035 0.237064125434} Pt52 1.0 52 1 78 {} {0.16131469814 0.66171373399 0.235532355764} Pt53 1.0 53 1 78 {} {0.910980892739 0.911813949724 0.237228910669} Pt54 1.0 54 1 78 {} {0.909475611472 0.662429149716 0.235509535834} Pt55 1.0 55 1 78 {} {0.661184527236 0.911858112861 0.237063255694} Pt56 1.0 56 1 78 {} {0.161223269313 0.161051039736 0.237050592017} Pt57 1.0 57 1 78 {} {0.910918686356 0.41142958766 0.23676911702} Pt58 1.0 58 1 78 {} {0.911536365428 0.161287315824 0.23728408201} Pt59 1.0 59 1 78 {} {0.662911251662 0.411196773126 0.236366741849} Pt60 1.0 60 1 78 {} {0.411342627591 0.912301691331 0.236876846637} Pt61 1.0 61 1 78 {} {0.411862343605 0.664133695941 0.234688324051} Pt62 1.0 62 1 78 {} {0.16145997835 0.91226176415 0.237014856585} Pt63 1.0 63 1 78 {} {0.661484705284 0.661979256636 0.236802778135} Pt64 1.0 64 1 1 {} {0.548047085353 0.39505633087 0.325415772555} H1 1.0 65 1 1 {} {0.452753024491 0.562367968623 0.301081796663} H2 1.0 66 1 1 {} {0.247145570181 0.505459175642 0.328957224212} H3 1.0 67 1 1 {} {0.104009529262 0.641734149846 0.328203136948} H4 1.0 68 1 8 {} {0.443312408853 0.513058291466 0.32493804146} O1 1.0 69 1 8 {} {0.151702562857 0.545816208374 0.318420977028} O2 1.0 70 1 8 {} {0.603543648589 0.354411723516 0.373574221783} O3 1.0 71 1 8 {} {0.330226490658 0.484651547748 0.394096749098} O4 1.0 72 1 16 {} {0.47326600842 0.449409010126 0.399736384361} 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} {11.086899 11.086899 29.052412 90 90 60.000002} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.54344916484 9.6015363767 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520749961416 0.10414999858 0} {0 0 0.0344205500046}} @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 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 7 5 0 0 21 7 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 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 5 0 0 31 23 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 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 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{0 0 0} 0 331 12 5 {0 0 0} 0 332 39 53 {0 0 0} 0 333 8 31 {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 0} 0 340 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