iterations/neb2_max2_image01_iter11.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb2_max2_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 {} {0.66087172759 0.662966741513 0.000620385723684} Pt1 1.0 1 1 78 {} {0.411080487312 0.91301241877 0.000550153288468} Pt2 1.0 2 1 78 {} {0.410999644111 0.663073994638 0.000576395340264} Pt3 1.0 3 1 78 {} {0.160834165804 0.913045124284 0.000862428466044} Pt4 1.0 4 1 78 {} {0.910866492534 0.412891058572 0.000666059227958} Pt5 1.0 5 1 78 {} {0.911149365715 0.162711305958 0.00104258562205} Pt6 1.0 6 1 78 {} {0.661070845972 0.412863674268 0.000689664111685} Pt7 1.0 7 1 78 {} {0.16099725517 0.163036790941 0.000682240445102} Pt8 1.0 8 1 78 {} {0.910938559818 0.912990200733 0.00105943460883} Pt9 1.0 9 1 78 {} {0.910666559994 0.663139623955 0.000548191269154} Pt10 1.0 10 1 78 {} {0.660851097363 0.912952430231 0.000799163763464} Pt11 1.0 11 1 78 {} {0.160893367283 0.663052043162 0.000500774458973} Pt12 1.0 12 1 78 {} {0.661054668448 0.162738202706 0.000880025271204} Pt13 1.0 13 1 78 {} {0.411152873472 0.412811738078 0.000619305402498} Pt14 1.0 14 1 78 {} {0.411087741507 0.16277395907 0.000812349577261} Pt15 1.0 15 1 78 {} {0.160978869891 0.412857282279 0.000461219665459} Pt16 1.0 16 1 78 {} {0.744465550406 0.745795547449 0.079715546634} Pt17 1.0 17 1 78 {} {0.744748454299 0.495483640681 0.079652554224} Pt18 1.0 18 1 78 {} {0.494495897627 0.746126247248 0.0795544689832} Pt19 1.0 19 1 78 {} {-0.00547351859231 0.495761235842 0.0793800934292} Pt20 1.0 20 1 78 {} {0.494583788619 -0.00420630535853 0.0799250305978} Pt21 1.0 21 1 78 {} {0.24470366284 0.245943917282 0.0797108181414} Pt22 1.0 22 1 78 {} {0.244513928624 -0.00370590441041 0.0795917293512} Pt23 1.0 23 1 78 {} {-0.00504958239361 0.245591986603 0.0798749176791} Pt24 1.0 24 1 78 {} {0.494520841197 0.495779109592 0.0794791513611} Pt25 1.0 25 1 78 {} {0.244355498468 0.745797260529 0.0795906331932} Pt26 1.0 26 1 78 {} {0.244451710359 0.495682368655 0.0793025900122} Pt27 1.0 27 1 78 {} {-0.0053743643784 0.745600944444 0.0797230355106} Pt28 1.0 28 1 78 {} {0.744869231591 0.245396276385 0.0798649824281} Pt29 1.0 29 1 78 {} {0.744490793629 -0.00428532100912 0.0800438027626} Pt30 1.0 30 1 78 {} {0.494605291899 0.245668035884 0.0797971464169} Pt31 1.0 31 1 78 {} {-0.00507913620244 -0.0048728155811 0.0803220406315} Pt32 1.0 32 1 78 {} {0.328302583152 0.328187771606 0.157165995944} Pt33 1.0 33 1 78 {} {0.077801089996 0.578336454323 0.156725675029} Pt34 1.0 34 1 78 {} {0.0778246508795 0.328295745028 0.157319820801} Pt35 1.0 35 1 78 {} {0.827912814059 0.578131512378 0.157150786683} Pt36 1.0 36 1 78 {} {0.578147654355 0.078739546628 0.157781276951} Pt37 1.0 37 1 78 {} {0.578025481433 0.828697917151 0.157557071009} Pt38 1.0 38 1 78 {} {0.327853356113 0.0789436083423 0.15760388134} Pt39 1.0 39 1 78 {} {0.827729742092 0.829185592634 0.157498332816} Pt40 1.0 40 1 78 {} {0.578612613949 0.578347483477 0.156977389604} Pt41 1.0 41 1 78 {} {0.579018300216 0.328192152434 0.157177873913} Pt42 1.0 42 1 78 {} {0.327962100608 0.578604080435 0.156721461856} Pt43 1.0 43 1 78 {} {0.82868844532 0.327764407779 0.157498215407} Pt44 1.0 44 1 78 {} {0.327289585606 0.830217511616 0.156887391966} Pt45 1.0 45 1 78 {} {0.0779130835966 0.0785722137795 0.157761444854} Pt46 1.0 46 1 78 {} {0.0784050340428 0.827936805025 0.157987936687} Pt47 1.0 47 1 78 {} {0.828336326842 0.0783523188273 0.157930277823} Pt48 1.0 48 1 78 {} {0.412341655104 0.40989357328 0.235016702334} Pt49 1.0 49 1 78 {} {0.411752788613 0.160712146201 0.23684567233} Pt50 1.0 50 1 78 {} {0.160585253486 0.409919254582 0.235278407387} Pt51 1.0 51 1 78 {} {0.661771951376 0.1612315869 0.236991299456} Pt52 1.0 52 1 78 {} {0.161302907405 0.660981343118 0.235804291979} Pt53 1.0 53 1 78 {} {0.91089154639 0.911706279145 0.237133913227} Pt54 1.0 54 1 78 {} {0.909303252389 0.662184969585 0.235451312273} Pt55 1.0 55 1 78 {} {0.661017569813 0.911863006411 0.236917835241} Pt56 1.0 56 1 78 {} {0.161269166579 0.160829204004 0.23682792194} Pt57 1.0 57 1 78 {} {0.910824972867 0.411313925055 0.236585765435} Pt58 1.0 58 1 78 {} {0.911353068365 0.161310393164 0.237059521548} Pt59 1.0 59 1 78 {} {0.662414681325 0.411101944077 0.236314823441} Pt60 1.0 60 1 78 {} {0.411309883698 0.91199574769 0.236668200508} Pt61 1.0 61 1 78 {} {0.411892805114 0.663515406132 0.234691180351} Pt62 1.0 62 1 78 {} {0.161534299049 0.911889352255 0.236846814268} Pt63 1.0 63 1 78 {} {0.661354483776 0.661680231046 0.236581753212} Pt64 1.0 64 1 1 {} {0.532594468557 0.412524471419 0.326963929928} H1 1.0 65 1 1 {} {0.462586329151 0.567142162614 0.302198617035} H2 1.0 66 1 1 {} {0.245129633223 0.509322663588 0.330696973116} H3 1.0 67 1 1 {} {0.10052957968 0.645010126619 0.330382379105} H4 1.0 68 1 8 {} {0.446028702735 0.508934112101 0.324671347816} O1 1.0 69 1 8 {} {0.151484874897 0.551610843029 0.317556554795} O2 1.0 70 1 8 {} {0.59736430401 0.339396516459 0.375461657819} O3 1.0 71 1 8 {} {0.346872786736 0.45867370498 0.398205358898} O4 1.0 72 1 16 {} {0.473508544466 0.46659851488 0.393985415907} 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} {11.0868989697 11.0868989697 29.0524120606 90 90 60.0000020606} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989697 0 0} {5.54344913954 9.60153635632 0} {0 0 29.0524120606}} {{0.0901965466388 0 0} {-0.0520749961567 0.104149998801 0} {0 0 0.0344205499328}} @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 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 5 {-1 0 0} 0 46 7 21 {0 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 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28 23 {0 0 0} 0 280 26 19 {-1 0 0} 0 281 65 68 {0 0 0} 0 282 0 1 {0 0 0} 0 283 50 49 {0 0 0} 0 284 19 17 {0 0 0} 0 285 47 29 {0 -1 0} 0 286 63 57 {0 0 0} 0 287 45 44 {0 -1 0} 0 288 23 45 {1 0 0} 0 289 32 38 {0 0 0} 0 290 16 9 {0 0 0} 0 291 7 4 {-1 0 0} 0 292 10 0 {0 0 0} 0 293 16 20 {0 0 0} 0 294 16 19 {0 0 0} 0 295 59 41 {0 0 0} 0 296 44 22 {0 0 0} 0 297 29 27 {0 0 0} 0 298 10 12 {0 1 0} 0 299 36 41 {0 0 0} 0 300 35 16 {0 0 0} 0 301 42 48 {0 0 0} 0 302 26 11 {0 0 0} 0 303 63 37 {0 0 0} 0 304 26 30 {0 0 0} 0 305 31 25 {1 0 0} 0 306 40 37 {0 0 0} 0 307 39 37 {0 0 0} 0 308 17 24 {0 0 0} 0 309 24 18 {0 0 0} 0 310 36 20 {0 -1 0} 0 311 7 23 {-1 0 0} 0 312 15 13 {0 0 0} 0 313 62 56 {0 1 0} 0 314 8 5 {0 1 0} 0 315 3 25 {0 0 0} 0 316 29 8 {0 0 0} 0 317 40 17 {0 0 0} 0 318 25 42 {0 0 0} 0 319 3 31 {-1 0 0} 0 320 20 21 {0 1 0} 0 321 58 45 {1 0 0} 0 322 37 44 {0 0 0} 0 323 27 26 {1 0 0} 0 324 22 25 {0 0 0} 0 325 52 53 {-1 0 0} 0 326 20 38 {0 1 0} 0 327 60 37 {0 0 0} 0 328 44 18 {0 0 0} 0 329 66 69 {0 0 0} 0 330 42 26 {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