iterations/neb1_max2_image04_iter22.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb1_max2_image04 @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 {} {0.660830588787 0.663021652438 0.000678566097001} Pt1 1.0 1 1 78 {} {0.411072336174 0.913043994921 0.00054809234002} Pt2 1.0 2 1 78 {} {0.410979573596 0.663115812921 0.00063958275699} Pt3 1.0 3 1 78 {} {0.160801562305 0.913094883514 0.000885765340295} Pt4 1.0 4 1 78 {} {0.910828524353 0.412912415544 0.000718922460611} Pt5 1.0 5 1 78 {} {0.911156270642 0.162730318476 0.00104710325827} Pt6 1.0 6 1 78 {} {0.661052971411 0.41290122242 0.000756051200593} Pt7 1.0 7 1 78 {} {0.160992258025 0.163066861583 0.000722578451364} Pt8 1.0 8 1 78 {} {0.9108746934 0.913021697697 0.00105669144854} Pt9 1.0 9 1 78 {} {0.910606508827 0.663172172255 0.00056199681488} Pt10 1.0 10 1 78 {} {0.660805619759 0.912978521593 0.000787936373705} Pt11 1.0 11 1 78 {} {0.160846617569 0.663060765138 0.000537550679368} Pt12 1.0 12 1 78 {} {0.661037533436 0.162731879461 0.000907903442899} Pt13 1.0 13 1 78 {} {0.411132410741 0.412815436947 0.000687294587383} Pt14 1.0 14 1 78 {} {0.411074072511 0.162805633525 0.000877178744164} Pt15 1.0 15 1 78 {} {0.160986350806 0.412854565438 0.000555588907177} Pt16 1.0 16 1 78 {} {0.744420649406 0.745842824547 0.0797640250334} Pt17 1.0 17 1 78 {} {0.744726304613 0.495531108072 0.0797474838176} Pt18 1.0 18 1 78 {} {0.494441883636 0.746191076304 0.079644699643} Pt19 1.0 19 1 78 {} {-0.005510470742 0.495809583176 0.0794455285063} Pt20 1.0 20 1 78 {} {0.494592239264 -0.00423481944764 0.0799735411746} Pt21 1.0 21 1 78 {} {0.244796249437 0.245946142073 0.0798243098231} Pt22 1.0 22 1 78 {} {0.244610034795 -0.0036756615599 0.0796490229699} Pt23 1.0 23 1 78 {} {-0.00492497532756 0.245593398578 0.0799341955307} Pt24 1.0 24 1 78 {} {0.49463196503 0.495803088075 0.0795526162624} Pt25 1.0 25 1 78 {} {0.244360350002 0.745891254089 0.0796099543877} Pt26 1.0 26 1 78 {} {0.244532458333 0.495687277742 0.0794004598833} Pt27 1.0 27 1 78 {} {-0.0054044937037 0.745629373123 0.0797295561028} Pt28 1.0 28 1 78 {} {0.744954203362 0.245350305406 0.0798918625195} Pt29 1.0 29 1 78 {} {0.744439902237 -0.00424325180908 0.0800674108508} Pt30 1.0 30 1 78 {} {0.494610254512 0.245690915164 0.0799036983703} Pt31 1.0 31 1 78 {} {-0.00507298031407 -0.0048150066224 0.0803405627216} Pt32 1.0 32 1 78 {} {0.328349233479 0.328419786876 0.157384177952} Pt33 1.0 33 1 78 {} {0.0778812352137 0.578392043525 0.156738025847} Pt34 1.0 34 1 78 {} {0.0779991480248 0.32839367162 0.157464462457} Pt35 1.0 35 1 78 {} {0.827950301457 0.578142576723 0.15724029998} Pt36 1.0 36 1 78 {} {0.578113080405 0.0788022622492 0.157859999479} Pt37 1.0 37 1 78 {} {0.578000785546 0.828746009858 0.157648826828} Pt38 1.0 38 1 78 {} {0.327885585015 0.0790129452763 0.157694641562} Pt39 1.0 39 1 78 {} {0.827756212953 0.829212231247 0.157522449434} Pt40 1.0 40 1 78 {} {0.57859482028 0.578440801657 0.157157440639} Pt41 1.0 41 1 78 {} {0.579112630214 0.328264822547 0.157318924438} Pt42 1.0 42 1 78 {} {0.328191803384 0.578662440531 0.156833116431} Pt43 1.0 43 1 78 {} {0.828756952116 0.327762485894 0.157596444306} Pt44 1.0 44 1 78 {} {0.327408366022 0.830052270504 0.157059711759} Pt45 1.0 45 1 78 {} {0.0780037625697 0.0786531605818 0.157835321674} Pt46 1.0 46 1 78 {} {0.0783621224394 0.82812664703 0.157965456186} Pt47 1.0 47 1 78 {} {0.828368465351 0.07839992296 0.157986857475} Pt48 1.0 48 1 78 {} {0.412638412031 0.410246586795 0.235576244295} Pt49 1.0 49 1 78 {} {0.41168329601 0.160919074069 0.236969233575} Pt50 1.0 50 1 78 {} {0.160429246417 0.410442987756 0.235513837093} Pt51 1.0 51 1 78 {} {0.661761694326 0.161320501939 0.23710705665} Pt52 1.0 52 1 78 {} {0.161416192497 0.661167003245 0.235727108186} Pt53 1.0 53 1 78 {} {0.910970077192 0.911773495186 0.237199769133} Pt54 1.0 54 1 78 {} {0.90939719796 0.662374376782 0.235496425504} Pt55 1.0 55 1 78 {} {0.661108738314 0.911902747191 0.23701124955} Pt56 1.0 56 1 78 {} {0.161265286512 0.160966576419 0.236976276633} Pt57 1.0 57 1 78 {} {0.910788317644 0.411402012812 0.236701432869} Pt58 1.0 58 1 78 {} {0.911364645596 0.16136803122 0.237201171815} Pt59 1.0 59 1 78 {} {0.662269575366 0.411124243085 0.236609469449} Pt60 1.0 60 1 78 {} {0.411336615778 0.91207730902 0.23677963522} Pt61 1.0 61 1 78 {} {0.411881254071 0.663161349837 0.235178956949} Pt62 1.0 62 1 78 {} {0.161557508733 0.912044933643 0.236916255629} Pt63 1.0 63 1 78 {} {0.66145669439 0.661846243052 0.236688812568} Pt64 1.0 64 1 1 {} {0.561421166163 0.382605264459 0.3361140318} H1 1.0 65 1 1 {} {0.460163277116 0.568022012177 0.302979333149} H2 1.0 66 1 1 {} {0.24592470661 0.508785607376 0.329426123825} H3 1.0 67 1 1 {} {0.104057582626 0.642254695018 0.328911711919} H4 1.0 68 1 8 {} {0.422909514466 0.525195568906 0.326066280457} O1 1.0 69 1 8 {} {0.150869158179 0.547094043449 0.317747512739} O2 1.0 70 1 8 {} {0.601440922586 0.34177877202 0.366143306379} O3 1.0 71 1 8 {} {0.339529670083 0.469035171592 0.396209469976} O4 1.0 72 1 16 {} {0.468507410472 0.470601324701 0.390776804255} 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} {11.0868989091 11.0868989091 29.0524121818 90 90 60.0000021818} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}} @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