iterations/neb2_max2_image04_iter9.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb2_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 {} {0.66085974209 0.662966064103 0.000639529687085} Pt1 1.0 1 1 78 {} {0.41106336031 0.91302924706 0.000558316973536} Pt2 1.0 2 1 78 {} {0.410989679543 0.663080145816 0.000597727102995} Pt3 1.0 3 1 78 {} {0.16083626945 0.913052560313 0.000881491798086} Pt4 1.0 4 1 78 {} {0.910851905723 0.412890582587 0.000685860291018} Pt5 1.0 5 1 78 {} {0.911143017601 0.162720337361 0.00104689727265} Pt6 1.0 6 1 78 {} {0.661060324753 0.4128729307 0.000712686116005} Pt7 1.0 7 1 78 {} {0.160998567987 0.163021809977 0.000676253444708} Pt8 1.0 8 1 78 {} {0.910931991779 0.912999333344 0.00107728349494} Pt9 1.0 9 1 78 {} {0.910659709359 0.663141918865 0.000558742758034} Pt10 1.0 10 1 78 {} {0.660833899745 0.912966459214 0.000810180232721} Pt11 1.0 11 1 78 {} {0.160893819555 0.663048572404 0.000520676019432} Pt12 1.0 12 1 78 {} {0.661043810994 0.162750137081 0.000892252470531} Pt13 1.0 13 1 78 {} {0.411144891249 0.412820954768 0.000647043134207} Pt14 1.0 14 1 78 {} {0.411082658062 0.162771788217 0.000816370882143} Pt15 1.0 15 1 78 {} {0.160976453016 0.412863453114 0.000478326285259} Pt16 1.0 16 1 78 {} {0.744448679042 0.74579151021 0.0797217324592} Pt17 1.0 17 1 78 {} {0.744691314994 0.495491501989 0.0797006398378} Pt18 1.0 18 1 78 {} {0.494456632951 0.746128177595 0.0795832409561} Pt19 1.0 19 1 78 {} {-0.00547387740229 0.495760244577 0.0793944974114} Pt20 1.0 20 1 78 {} {0.494561896537 -0.00421442879024 0.0799363457301} Pt21 1.0 21 1 78 {} {0.24469154732 0.24590407252 0.079710421715} Pt22 1.0 22 1 78 {} {0.244544304092 -0.00376298251385 0.0796265416473} Pt23 1.0 23 1 78 {} {-0.00502342297651 0.24554991019 0.0798853188022} Pt24 1.0 24 1 78 {} {0.494510775483 0.495799932778 0.0795302256812} Pt25 1.0 25 1 78 {} {0.244373748631 0.745787279299 0.0796308752496} Pt26 1.0 26 1 78 {} {0.244476750071 0.49569275403 0.0793397494405} Pt27 1.0 27 1 78 {} {-0.00535824750478 0.745592765835 0.0797420213417} Pt28 1.0 28 1 78 {} {0.744883829296 0.245388532615 0.0798918440227} Pt29 1.0 29 1 78 {} {0.744483601483 -0.00428815334736 0.0800552730391} Pt30 1.0 30 1 78 {} {0.494591228685 0.245669420684 0.0798153518086} Pt31 1.0 31 1 78 {} {-0.00504881570737 -0.00490746931152 0.0803406058306} Pt32 1.0 32 1 78 {} {0.328349780673 0.328230758936 0.157208476975} Pt33 1.0 33 1 78 {} {0.0778287145045 0.578326531744 0.156746474387} Pt34 1.0 34 1 78 {} {0.0778078046478 0.328288140046 0.157326580578} Pt35 1.0 35 1 78 {} {0.827900326564 0.578111323755 0.157161549806} Pt36 1.0 36 1 78 {} {0.578149557989 0.0787575199503 0.157790116653} Pt37 1.0 37 1 78 {} {0.578031611958 0.828665019705 0.157572477631} Pt38 1.0 38 1 78 {} {0.327858131497 0.0789042215183 0.157613792066} Pt39 1.0 39 1 78 {} {0.827731466651 0.829163524941 0.157506521167} Pt40 1.0 40 1 78 {} {0.578545123643 0.57831450885 0.157088321884} Pt41 1.0 41 1 78 {} {0.578999192337 0.328219487531 0.1572601168} Pt42 1.0 42 1 78 {} {0.328004084994 0.578529997619 0.1568279092} Pt43 1.0 43 1 78 {} {0.828537557665 0.327827262754 0.15756937246} Pt44 1.0 44 1 78 {} {0.327408768697 0.829968229601 0.156984667158} Pt45 1.0 45 1 78 {} {0.0779117743905 0.0785320909163 0.157771836812} Pt46 1.0 46 1 78 {} {0.0784522068758 0.827831729054 0.1580453325} Pt47 1.0 47 1 78 {} {0.82833508743 0.0783429111821 0.157943339473} Pt48 1.0 48 1 78 {} {0.412645140653 0.409855247748 0.235367183801} Pt49 1.0 49 1 78 {} {0.411757274029 0.160735850383 0.236843032092} Pt50 1.0 50 1 78 {} {0.160656049838 0.4098557684 0.235285620912} Pt51 1.0 51 1 78 {} {0.661763652809 0.161209912423 0.237047699266} Pt52 1.0 52 1 78 {} {0.161398018177 0.660757264834 0.23594967706} Pt53 1.0 53 1 78 {} {0.910895123282 0.911685635348 0.23714396018} Pt54 1.0 54 1 78 {} {0.909292353547 0.66215000198 0.235445028845} Pt55 1.0 55 1 78 {} {0.661001366257 0.911857721988 0.23691992007} Pt56 1.0 56 1 78 {} {0.161274811102 0.160785853187 0.23683030772} Pt57 1.0 57 1 78 {} {0.91075074873 0.411286855141 0.23659251398} Pt58 1.0 58 1 78 {} {0.911302117004 0.161325172036 0.237070982828} Pt59 1.0 59 1 78 {} {0.662001697315 0.411190982115 0.236727514982} Pt60 1.0 60 1 78 {} {0.411337520273 0.911898757439 0.2366811812} Pt61 1.0 61 1 78 {} {0.412050863674 0.663010624392 0.235056057674} Pt62 1.0 62 1 78 {} {0.161563258526 0.911808799268 0.236856855863} Pt63 1.0 63 1 78 {} {0.661345016115 0.6616442603 0.236604963837} Pt64 1.0 64 1 1 {} {0.563933717983 0.376887811325 0.334546682994} H1 1.0 65 1 1 {} {0.46676226392 0.563363712968 0.303605124606} H2 1.0 66 1 1 {} {0.244956863811 0.509779516404 0.330577532108} H3 1.0 67 1 1 {} {0.100792072594 0.645154415431 0.330304458507} H4 1.0 68 1 8 {} {0.419666652138 0.534837258183 0.329299041306} O1 1.0 69 1 8 {} {0.150962682811 0.551638051764 0.317366823324} O2 1.0 70 1 8 {} {0.595862833547 0.34222425524 0.366283309334} O3 1.0 71 1 8 {} {0.348746431358 0.457337096813 0.397598657997} O4 1.0 72 1 16 {} {0.464414363854 0.479645978554 0.387856064992} 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} {11.0868988788 11.0868988788 29.0524122425 90 90 60.0000022425} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988788 0 0} {5.54344906361 9.60153629519 0} {0 0 29.0524122425}} {{0.0901965473783 0 0} {-0.052074996202 0.104149999464 0} {0 0 0.0344205497173}} @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 72 68 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 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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 8 31 {0 0 0} 0 335 61 42 {0 0 0} 0 336 57 56 {1 0 0} 0 337 27 31 {0 0 0} 0 338 29 28 {0 1 0} 0 339 18 25 {0 0 0} 0 340 10 20 {0 0 0} 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