./iterations/neb1_max2_image04_iter4.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 {} {0.660701629966 0.663055174623 0.000717201116638} Pt1 1.0 1 1 78 {} {0.410930858836 0.913074808701 0.000546022930407} Pt2 1.0 2 1 78 {} {0.410920574937 0.663150847955 0.0008018667343} Pt3 1.0 3 1 78 {} {0.160755767002 0.91309300656 0.00100750018155} Pt4 1.0 4 1 78 {} {0.910645029389 0.412930436003 0.000752158592829} Pt5 1.0 5 1 78 {} {0.911067457554 0.162712585622 0.00107312924774} Pt6 1.0 6 1 78 {} {0.660979004012 0.41294437773 0.000869719962957} Pt7 1.0 7 1 78 {} {0.16097801514 0.162934333575 0.000694124969889} Pt8 1.0 8 1 78 {} {0.910773915468 0.913045862946 0.00114273983308} Pt9 1.0 9 1 78 {} {0.91047462317 0.663219624885 0.000614084813522} Pt10 1.0 10 1 78 {} {0.660682865376 0.912998140396 0.000783985067352} Pt11 1.0 11 1 78 {} {0.160742090524 0.663142244179 0.000661988428735} Pt12 1.0 12 1 78 {} {0.660976865445 0.162719890252 0.000946438531778} Pt13 1.0 13 1 78 {} {0.411133959013 0.412809386014 0.000769962220007} Pt14 1.0 14 1 78 {} {0.410994169642 0.162794994989 0.000890371549373} Pt15 1.0 15 1 78 {} {0.160880355655 0.412844178964 0.000605971637642} Pt16 1.0 16 1 78 {} {0.744301634893 0.745845979641 0.0797901320044} Pt17 1.0 17 1 78 {} {0.744676600013 0.495460661746 0.0798494439277} Pt18 1.0 18 1 78 {} {0.494443194859 0.746124690737 0.0797088712868} Pt19 1.0 19 1 78 {} {-0.00571936519945 0.495709504008 0.0793822476899} Pt20 1.0 20 1 78 {} {0.494551088636 -0.00426730036544 0.0799694769499} Pt21 1.0 21 1 78 {} {0.244706731198 0.245841545868 0.0798210553627} Pt22 1.0 22 1 78 {} {0.24460288235 -0.0038037268513 0.0797009989624} Pt23 1.0 23 1 78 {} {-0.00505893783068 0.245340080176 0.0799021480356} Pt24 1.0 24 1 78 {} {0.494632612093 0.495681936065 0.0796787277661} Pt25 1.0 25 1 78 {} {0.24425864825 0.74576779094 0.0797331219592} Pt26 1.0 26 1 78 {} {0.244554593437 0.495481050254 0.079412286485} Pt27 1.0 27 1 78 {} {-0.00550692445164 0.745612686283 0.0798100704717} Pt28 1.0 28 1 78 {} {0.744952015964 0.245208330242 0.0799557616149} Pt29 1.0 29 1 78 {} {0.744333246142 -0.00432353671744 0.0801198971098} Pt30 1.0 30 1 78 {} {0.494606759277 0.245633229811 0.0799521658804} Pt31 1.0 31 1 78 {} {-0.00512752033116 -0.00495990596896 0.0804321848768} Pt32 1.0 32 1 78 {} {0.328556260251 0.328142657542 0.157490928158} Pt33 1.0 33 1 78 {} {0.0777452361634 0.578103507809 0.156754938125} Pt34 1.0 34 1 78 {} {0.0776118908596 0.32807158253 0.157310373251} Pt35 1.0 35 1 78 {} {0.827858479579 0.577985958142 0.157302487232} Pt36 1.0 36 1 78 {} {0.578113181215 0.0786107712026 0.157931799243} Pt37 1.0 37 1 78 {} {0.577945097993 0.828575723759 0.157749041624} Pt38 1.0 38 1 78 {} {0.327796294974 0.0789237658044 0.157750060542} Pt39 1.0 39 1 78 {} {0.827673774843 0.82921027147 0.157588816062} Pt40 1.0 40 1 78 {} {0.578672913511 0.578236572612 0.157274993173} Pt41 1.0 41 1 78 {} {0.579395749423 0.327942861765 0.157368828128} Pt42 1.0 42 1 78 {} {0.328019884013 0.578560139977 0.156883288373} Pt43 1.0 43 1 78 {} {0.828908963048 0.327333902857 0.157708664539} Pt44 1.0 44 1 78 {} {0.327171752065 0.830174922098 0.157143120027} Pt45 1.0 45 1 78 {} {0.077875925169 0.078445248407 0.157952789269} Pt46 1.0 46 1 78 {} {0.0784084621117 0.827820286519 0.158223458713} Pt47 1.0 47 1 78 {} {0.828500957293 0.0781173945213 0.158101619416} Pt48 1.0 48 1 78 {} {0.412697732315 0.409652165845 0.235463225675} Pt49 1.0 49 1 78 {} {0.411659943921 0.160319287628 0.237019908194} Pt50 1.0 50 1 78 {} {0.160008692128 0.409751214617 0.235315454083} Pt51 1.0 51 1 78 {} {0.661986160729 0.160686427448 0.237115849559} Pt52 1.0 52 1 78 {} {0.161479329717 0.660847253258 0.235979015519} Pt53 1.0 53 1 78 {} {0.910909587577 0.911495636808 0.237315608457} Pt54 1.0 54 1 78 {} {0.909425439692 0.661983522114 0.23545766787} Pt55 1.0 55 1 78 {} {0.661139222196 0.911574172138 0.237086149265} Pt56 1.0 56 1 78 {} {0.161129952545 0.160701197378 0.237007952379} Pt57 1.0 57 1 78 {} {0.910805900819 0.411115078523 0.236776373119} Pt58 1.0 58 1 78 {} {0.911465516747 0.161011387866 0.237373604982} Pt59 1.0 59 1 78 {} {0.662810596745 0.411054579687 0.236637809822} Pt60 1.0 60 1 78 {} {0.411318076688 0.911936566434 0.236928667044} Pt61 1.0 61 1 78 {} {0.411982767325 0.663540391207 0.234930528162} Pt62 1.0 62 1 78 {} {0.161462326361 0.911920861966 0.23715726292} Pt63 1.0 63 1 78 {} {0.661349528852 0.661696335323 0.236895076522} Pt64 1.0 64 1 1 {} {0.568807076337 0.369699181894 0.324827692056} H1 1.0 65 1 1 {} {0.454455255472 0.555288703684 0.302040183533} H2 1.0 66 1 1 {} {0.245400462392 0.504992194017 0.32982278727} H3 1.0 67 1 1 {} {0.103463046575 0.645238314765 0.32927399116} H4 1.0 68 1 8 {} {0.432953448839 0.542679141941 0.333076747772} O1 1.0 69 1 8 {} {0.152805003578 0.552622445611 0.317561154605} O2 1.0 70 1 8 {} {0.597611336295 0.360591261045 0.370038205004} O3 1.0 71 1 8 {} {0.331573170137 0.479001583223 0.391150538784} O4 1.0 72 1 16 {} {0.470365302969 0.454842049689 0.392898877102} 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 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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} 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