iterations/neb2_max2_image05_iter7.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb2_max2_image05 @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 {} {0.660849451406 0.66296709718 0.000649833043388} Pt1 1.0 1 1 78 {} {0.411047070551 0.913041335693 0.000566893015965} Pt2 1.0 2 1 78 {} {0.410987933281 0.663076348111 0.000613945981111} Pt3 1.0 3 1 78 {} {0.160836151393 0.913059809264 0.000895408091901} Pt4 1.0 4 1 78 {} {0.910838711833 0.412890992547 0.000694636599839} Pt5 1.0 5 1 78 {} {0.911135244589 0.162725419637 0.00104918589994} Pt6 1.0 6 1 78 {} {0.661052514542 0.412878928847 0.000726550262188} Pt7 1.0 7 1 78 {} {0.160995559263 0.163004646372 0.000664574734181} Pt8 1.0 8 1 78 {} {0.910925804643 0.913006606875 0.00109301106841} Pt9 1.0 9 1 78 {} {0.910654118027 0.663145190381 0.000567367980324} Pt10 1.0 10 1 78 {} {0.660819802849 0.912977864915 0.000818324017365} Pt11 1.0 11 1 78 {} {0.16089390771 0.663046909901 0.000534610314207} Pt12 1.0 12 1 78 {} {0.661032835408 0.162761425193 0.000899729156459} Pt13 1.0 13 1 78 {} {0.411140794075 0.412829071271 0.000665398462106} Pt14 1.0 14 1 78 {} {0.41107822786 0.162774918796 0.000816129972093} Pt15 1.0 15 1 78 {} {0.160970557959 0.41286834853 0.000485821059073} Pt16 1.0 16 1 78 {} {0.744439173876 0.745780137207 0.0797251833716} Pt17 1.0 17 1 78 {} {0.744662560087 0.495483989305 0.0797267384732} Pt18 1.0 18 1 78 {} {0.494428734745 0.746119873635 0.0796043393536} Pt19 1.0 19 1 78 {} {-0.00547899733999 0.49574941704 0.0793980522379} Pt20 1.0 20 1 78 {} {0.494548085918 -0.00422890895224 0.0799414848635} Pt21 1.0 21 1 78 {} {0.244662835429 0.245873590766 0.0796955711559} Pt22 1.0 22 1 78 {} {0.244566684813 -0.00383132146148 0.0796543531218} Pt23 1.0 23 1 78 {} {-0.00501871859497 0.245519912254 0.0798862117398} Pt24 1.0 24 1 78 {} {0.494489140662 0.495820704718 0.0795676886861} Pt25 1.0 25 1 78 {} {0.244373548482 0.745783415576 0.079663856484} Pt26 1.0 26 1 78 {} {0.244486525871 0.495699217394 0.0793674735689} Pt27 1.0 27 1 78 {} {-0.00534174095893 0.745580288746 0.0797604913361} Pt28 1.0 28 1 78 {} {0.744902402758 0.245375073522 0.0799039345693} Pt29 1.0 29 1 78 {} {0.74448454188 -0.00429950964138 0.0800643396564} Pt30 1.0 30 1 78 {} {0.494579157681 0.245661468007 0.0798237242516} Pt31 1.0 31 1 78 {} {-0.00502300682461 -0.00495098569177 0.0803568582751} Pt32 1.0 32 1 78 {} {0.32836708126 0.328223049359 0.157213049137} Pt33 1.0 33 1 78 {} {0.0778548255992 0.57830213609 0.156765388484} Pt34 1.0 34 1 78 {} {0.0777762934115 0.328263798396 0.157313202859} Pt35 1.0 35 1 78 {} {0.827884978983 0.578086426412 0.157163193424} Pt36 1.0 36 1 78 {} {0.578145626512 0.0787556234109 0.157788478436} Pt37 1.0 37 1 78 {} {0.578033177012 0.828629932248 0.157579364698} Pt38 1.0 38 1 78 {} {0.327855230897 0.0788591643662 0.157616888287} Pt39 1.0 39 1 78 {} {0.827729088745 0.829138294098 0.157513864598} Pt40 1.0 40 1 78 {} {0.578485105037 0.57828379373 0.157160431974} Pt41 1.0 41 1 78 {} {0.579009428419 0.328221245478 0.157303176212} Pt42 1.0 42 1 78 {} {0.328016890603 0.578500186944 0.156909150074} Pt43 1.0 43 1 78 {} {0.828439329997 0.327854742008 0.157607969818} Pt44 1.0 44 1 78 {} {0.327492379159 0.829773259147 0.157063887031} Pt45 1.0 45 1 78 {} {0.077919107939 0.0784721048453 0.157778432526} Pt46 1.0 46 1 78 {} {0.0784955989396 0.82772210868 0.158101599741} Pt47 1.0 47 1 78 {} {0.828349025005 0.0783103510366 0.1579500331} Pt48 1.0 48 1 78 {} {0.412785329922 0.409785198807 0.235472789229} Pt49 1.0 49 1 78 {} {0.411762861095 0.16073592752 0.236834139431} Pt50 1.0 50 1 78 {} {0.160724649759 0.40970592684 0.235253930226} Pt51 1.0 51 1 78 {} {0.661749759791 0.161194240396 0.23707137513} Pt52 1.0 52 1 78 {} {0.161494077822 0.660564818872 0.236064464161} Pt53 1.0 53 1 78 {} {0.910893734636 0.911653861212 0.237150873533} Pt54 1.0 54 1 78 {} {0.909288159642 0.662095702298 0.23543734103} Pt55 1.0 55 1 78 {} {0.660983737289 0.911837272144 0.236916091508} Pt56 1.0 56 1 78 {} {0.161278643736 0.160725802475 0.236823700882} Pt57 1.0 57 1 78 {} {0.910699387388 0.411242529125 0.236592435651} Pt58 1.0 58 1 78 {} {0.911266068804 0.161312757768 0.237074871823} Pt59 1.0 59 1 78 {} {0.661850264807 0.411217163151 0.23689917479} Pt60 1.0 60 1 78 {} {0.411359410519 0.911763132319 0.236690646608} Pt61 1.0 61 1 78 {} {0.412037569441 0.662882550177 0.235115765917} Pt62 1.0 62 1 78 {} {0.161628936015 0.911687055203 0.236873277126} Pt63 1.0 63 1 78 {} {0.661297000123 0.661583460592 0.236619646621} Pt64 1.0 64 1 1 {} {0.573078751186 0.366754190074 0.333193567275} H1 1.0 65 1 1 {} {0.469372383633 0.557659856204 0.30469865949} H2 1.0 66 1 1 {} {0.244500031773 0.509635080478 0.33088384834} H3 1.0 67 1 1 {} {0.100714936764 0.645521788154 0.330442390644} H4 1.0 68 1 8 {} {0.410684809057 0.548085184304 0.331923196413} O1 1.0 69 1 8 {} {0.150883231641 0.552428858323 0.317070115351} O2 1.0 70 1 8 {} {0.595924116925 0.342183219431 0.365333890746} O3 1.0 71 1 8 {} {0.348432019879 0.457630636767 0.396617024988} O4 1.0 72 1 16 {} {0.462601472461 0.482845740017 0.386018352886} 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} {11.0868988485 11.0868988485 29.0524123031 90 90 60.0000023031} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988485 0 0} {5.5434490383 9.60153627482 0} {0 0 29.0524123031}} {{0.0901965476248 0 0} {-0.052074996217 0.104149999685 0} {0 0 0.0344205496455}} @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 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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 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0} 0 329 60 37 {0 0 0} 0 330 44 18 {0 0 0} 0 331 66 69 {0 0 0} 0 332 42 26 {0 0 0} 0 333 12 5 {0 0 0} 0 334 39 53 {0 0 0} 0 335 8 31 {0 0 0} 0 336 61 42 {0 0 0} 0 337 57 56 {1 0 0} 0 338 27 31 {0 0 0} 0 339 29 28 {0 1 0} 0 340 18 25 {0 0 0} 0 341 10 20 {0 0 0} 0 342 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