iterations/neb1_max1_image04_iter5.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb1_max1_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 {} {0.664517090322 0.665427183834 -7.90548932949e-05} Pt1 1.0 1 1 78 {} {0.414698329126 0.915251955687 -0.000166958983593} Pt2 1.0 2 1 78 {} {0.414685238451 0.665473885894 -0.000118222017988} Pt3 1.0 3 1 78 {} {0.164561484534 0.91549371702 -0.000287925969747} Pt4 1.0 4 1 78 {} {0.914688124242 0.415310879683 0.000178117251818} Pt5 1.0 5 1 78 {} {0.914601974501 0.165475242254 -9.66600069489e-05} Pt6 1.0 6 1 78 {} {0.664760248292 0.415269973209 -0.000186139110032} Pt7 1.0 7 1 78 {} {0.164643292477 0.165507350911 0.000242478841438} Pt8 1.0 8 1 78 {} {0.914426896015 0.915514744041 -0.000289159905872} Pt9 1.0 9 1 78 {} {0.914493766115 0.665350624253 -2.44908276428e-05} Pt10 1.0 10 1 78 {} {0.664618852393 0.915312652999 -0.000199062912553} Pt11 1.0 11 1 78 {} {0.164510381278 0.665445358884 -0.000159017660207} Pt12 1.0 12 1 78 {} {0.664788162548 0.165196751555 -0.000135524074233} Pt13 1.0 13 1 78 {} {0.414687260602 0.415211642093 -0.000168763623004} Pt14 1.0 14 1 78 {} {0.414616202653 0.165230480679 0.000123002483155} Pt15 1.0 15 1 78 {} {0.164556130571 0.415226785672 0.000176876709635} Pt16 1.0 16 1 78 {} {0.748136197134 0.748410212099 0.0786419789082} Pt17 1.0 17 1 78 {} {0.74826385475 0.498575969848 0.0786809281461} Pt18 1.0 18 1 78 {} {0.498222398274 0.748502691165 0.078726841055} Pt19 1.0 19 1 78 {} {-0.00152557076057 0.498388149465 0.0791069366026} Pt20 1.0 20 1 78 {} {0.49808271022 -0.00153818416468 0.0786797810873} Pt21 1.0 21 1 78 {} {0.248088033977 0.248954859711 0.079305000048} Pt22 1.0 22 1 78 {} {0.248272912514 -0.00126382861943 0.0785967063125} Pt23 1.0 23 1 78 {} {-0.00122768833993 0.249077578937 0.0791042973382} Pt24 1.0 24 1 78 {} {0.498243148908 0.49843900642 0.0784026448463} Pt25 1.0 25 1 78 {} {0.248082905454 0.748741677073 0.0783873068105} Pt26 1.0 26 1 78 {} {0.24808669706 0.498483186577 0.0786515489731} Pt27 1.0 27 1 78 {} {-0.00188479635302 0.748376515604 0.0784476688323} Pt28 1.0 28 1 78 {} {0.748337016982 0.248619064945 0.0786327177409} Pt29 1.0 29 1 78 {} {0.74797144068 -0.00125619484531 0.078597525388} Pt30 1.0 30 1 78 {} {0.49766908101 0.248695619099 0.0786527292644} Pt31 1.0 31 1 78 {} {-0.00197718873655 -0.000893585647847 0.0784308189947} Pt32 1.0 32 1 78 {} {0.330506603695 0.332109003724 0.156951862912} Pt33 1.0 33 1 78 {} {0.0817822135978 0.581542013353 0.156818471061} Pt34 1.0 34 1 78 {} {0.0826011783599 0.33253035137 0.158040736066} Pt35 1.0 35 1 78 {} {0.831519117046 0.581529286318 0.156594464611} Pt36 1.0 36 1 78 {} {0.581622662212 0.0818830753629 0.156394820551} Pt37 1.0 37 1 78 {} {0.581904787804 0.831592080914 0.156424446277} Pt38 1.0 38 1 78 {} {0.331698939378 0.0812761573998 0.156672196378} Pt39 1.0 39 1 78 {} {0.83171079992 0.832126350882 0.156094292614} Pt40 1.0 40 1 78 {} {0.582089275661 0.581101487263 0.156396804804} Pt41 1.0 41 1 78 {} {0.58239997191 0.330915815741 0.155878506771} Pt42 1.0 42 1 78 {} {0.331770438271 0.582425005903 0.155790685284} Pt43 1.0 43 1 78 {} {0.832587048808 0.33120394158 0.156376699593} Pt44 1.0 44 1 78 {} {0.331327203666 0.832094053434 0.156220152225} Pt45 1.0 45 1 78 {} {0.0816070644545 0.0822926644394 0.156432324408} Pt46 1.0 46 1 78 {} {0.0808793936575 0.832878624197 0.155729229137} Pt47 1.0 47 1 78 {} {0.831815332463 0.0819247746543 0.156479753136} Pt48 1.0 48 1 78 {} {0.41571296887 0.414630821422 0.233386007094} Pt49 1.0 49 1 78 {} {0.416205596984 0.162721797663 0.235578099771} Pt50 1.0 50 1 78 {} {0.162722416525 0.415488651021 0.237873128258} Pt51 1.0 51 1 78 {} {0.665701186289 0.164073340717 0.235849337043} Pt52 1.0 52 1 78 {} {0.164562125544 0.667768587472 0.23436045252} Pt53 1.0 53 1 78 {} {0.914931657434 0.915273298588 0.23556179972} Pt54 1.0 54 1 78 {} {0.912731202365 0.66693571158 0.235249931429} Pt55 1.0 55 1 78 {} {0.665160887339 0.914682308114 0.235648595986} Pt56 1.0 56 1 78 {} {0.165381633927 0.163006470506 0.236086142543} Pt57 1.0 57 1 78 {} {0.913094377931 0.414935050678 0.236025746098} Pt58 1.0 58 1 78 {} {0.915215068852 0.164508916699 0.235830457089} Pt59 1.0 59 1 78 {} {0.665972139886 0.414521999555 0.235471622171} Pt60 1.0 60 1 78 {} {0.415451545222 0.914256127391 0.235755434183} Pt61 1.0 61 1 78 {} {0.415755991986 0.665548229005 0.235511202749} Pt62 1.0 62 1 78 {} {0.165291556328 0.914934284605 0.235461672104} Pt63 1.0 63 1 78 {} {0.664812294392 0.664866346125 0.235809283924} Pt64 1.0 64 1 1 {} {0.506393188606 0.362586120536 0.320672472606} H1 1.0 65 1 1 {} {0.416904562381 0.522801843034 0.314992013619} H2 1.0 66 1 1 {} {0.251447904042 0.449276723582 0.321416792359} H3 1.0 67 1 1 {} {0.0899436961965 0.550718610024 0.319034393518} H4 1.0 68 1 8 {} {0.413408130456 0.441509284132 0.326852246403} O1 1.0 69 1 8 {} {0.161274820467 0.452234235224 0.317087376461} O2 1.0 70 1 8 {} {0.557191544893 0.451639878503 0.404352644917} O3 1.0 71 1 8 {} {0.299473546791 0.582367449307 0.418344211609} O4 1.0 72 1 16 {} {0.428907527397 0.451596675935 0.412419937442} 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} {11.0868997576 11.0868997576 29.0524104849 90 90 60.0000004849} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868997576 0 0} {5.54344979755 9.6015368862 0} {0 0 29.0524104849}} {{0.0901965402289 0 0} {-0.0520749957635 0.104149993053 0} {0 0 0.0344205517996}} @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 63 54 0 0 46 44 0 0 47 45 0 0 50 32 0 0 49 32 0 0 29 10 0 0 27 11 0 0 24 6 0 0 27 8 0 0 11 9 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 22 3 0 0 39 36 0 0 31 22 0 0 22 20 0 0 14 12 0 0 21 19 0 0 23 22 0 0 21 14 0 0 14 1 0 0 6 2 0 0 60 38 0 0 59 57 0 0 14 13 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 9 8 0 0 17 16 0 0 32 30 0 0 20 14 0 0 15 13 0 0 35 17 0 0 46 27 0 0 48 32 0 0 30 24 0 0 16 10 0 0 62 46 0 0 21 7 0 0 29 16 0 0 37 18 0 0 22 1 0 0 2 1 0 0 10 9 0 0 69 67 0 0 59 51 0 0 56 45 0 0 43 23 0 0 36 32 0 0 51 36 0 0 31 5 0 0 32 21 0 0 28 5 0 0 58 57 0 0 23 4 0 0 60 56 0 0 56 34 0 0 42 40 0 0 34 21 0 0 9 0 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 24 2 0 0 7 5 0 0 15 11 0 0 62 61 0 0 46 42 0 0 28 24 0 0 58 56 0 0 10 8 0 0 55 53 0 0 27 9 0 0 2 0 0 0 45 22 0 0 15 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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 47 43 0 0 40 24 0 0 43 40 0 0 19 9 0 0 15 7 0 0 56 38 0 0 35 33 0 0 29 8 0 0 33 19 0 0 58 51 0 0 28 12 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 25 2 0 0 63 61 0 0 47 41 0 0 62 53 0 0 28 17 0 0 55 54 0 0 61 40 0 0 42 32 0 0 38 36 0 0 42 24 0 0 20 1 0 0 23 17 0 0 60 44 0 0 63 60 0 0 63 59 0 0 44 25 0 0 31 29 0 0 47 39 0 0 35 19 0 0 31 23 0 0 57 43 0 0 60 49 0 0 42 33 0 0 52 42 0 0 36 29 0 0 11 3 0 0 29 12 0 0 33 26 0 0 60 55 0 0 46 33 0 0 39 33 0 0 54 35 0 0 41 40 0 0 59 40 0 0 61 48 0 0 41 24 0 0 46 31 0 0 62 52 0 0 14 10 0 0 53 47 0 0 43 28 0 0 51 49 0 0 11 8 0 0 24 13 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 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 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 31 8 0 0 23 7 0 0 62 56 0 0 8 5 0 0 6 4 0 0 18 2 0 0 25 3 0 0 40 17 0 0 7 1 0 0 42 25 0 0 21 20 0 0 31 3 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 26 11 0 0 44 18 0 0 69 66 0 0 42 26 0 0 12 5 0 0 53 39 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 30 12 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 54 63 {0 0 0} 0 3 46 44 {0 0 0} 0 4 45 47 {-1 0 0} 0 5 32 50 {0 0 0} 0 6 32 49 {0 0 0} 0 7 29 10 {0 0 -1} 0 8 27 11 {1 0 -1} 0 9 24 6 {0 0 -1} 0 10 8 27 {0 0 1} 0 11 11 9 {-1 0 1} 0 12 13 6 {0 0 0} 0 13 57 34 {1 0 0} 0 14 55 36 {0 1 0} 0 15 45 38 {0 0 0} 0 16 37 20 {0 0 0} 0 17 52 33 {0 0 0} 0 18 29 20 {0 0 0} 0 19 22 3 {0 0 -1} 0 20 39 36 {0 1 0} 0 21 22 31 {-1 0 0} 0 22 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60 37 {0 0 0} 0 328 26 11 {0 0 -1} 0 329 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 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 1} 0 340 12 30 {0 0 1} 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