./iterations/neb0_image04_iter22.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb0_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 {} {0.66021248912 0.662485226182 0.0011552479715} Pt1 1.0 1 1 78 {} {0.410311987818 0.912530699849 0.00106339482772} Pt2 1.0 2 1 78 {} {0.410394031084 0.662481268135 0.00127921547291} Pt3 1.0 3 1 78 {} {0.160275739138 0.912539676388 0.0012631904873} Pt4 1.0 4 1 78 {} {0.910288271972 0.412380656894 0.00122737221507} Pt5 1.0 5 1 78 {} {0.910348758273 0.162454522546 0.00116725770117} Pt6 1.0 6 1 78 {} {0.660371474604 0.412484303513 0.00115667307891} Pt7 1.0 7 1 78 {} {0.160160980096 0.162526212646 0.0010402749002} Pt8 1.0 8 1 78 {} {0.910309776654 0.912529390662 0.00135843561737} Pt9 1.0 9 1 78 {} {0.910182130405 0.662517565692 0.00121652199716} Pt10 1.0 10 1 78 {} {0.660168183567 0.912508964389 0.0012171042134} Pt11 1.0 11 1 78 {} {0.160348883567 0.66243006591 0.00121587047165} Pt12 1.0 12 1 78 {} {0.660343857696 0.16243607021 0.00116260477664} Pt13 1.0 13 1 78 {} {0.41038402236 0.412450487197 0.00133792037537} Pt14 1.0 14 1 78 {} {0.410327632637 0.162418477375 0.00124896426017} Pt15 1.0 15 1 78 {} {0.16032501741 0.412381247565 0.00124550545202} Pt16 1.0 16 1 78 {} {0.743708850166 0.745554743317 0.0802658538894} Pt17 1.0 17 1 78 {} {0.743706465652 0.495543170327 0.0803097316321} Pt18 1.0 18 1 78 {} {0.493492985414 0.745833492281 0.080336941103} Pt19 1.0 19 1 78 {} {-0.00605262553346 0.495617775466 0.0802672595002} Pt20 1.0 20 1 78 {} {0.493651650078 -0.00441235741586 0.0803375038704} Pt21 1.0 21 1 78 {} {0.243760699467 0.245694158557 0.0803149324962} Pt22 1.0 22 1 78 {} {0.243766965627 -0.00424763176853 0.0800980857526} Pt23 1.0 23 1 78 {} {-0.00595785253402 0.245622210011 0.0803765377403} Pt24 1.0 24 1 78 {} {0.493250650977 0.495879189878 0.0804792745913} Pt25 1.0 25 1 78 {} {0.243571715519 0.745328688299 0.0805174325155} Pt26 1.0 26 1 78 {} {0.243581728689 0.495668824637 0.0805231981633} Pt27 1.0 27 1 78 {} {-0.00580587246156 0.745129931608 0.0804827620616} Pt28 1.0 28 1 78 {} {0.743816132954 0.245581563592 0.0802485473585} Pt29 1.0 29 1 78 {} {0.743736296716 -0.00451571127226 0.0803426042083} Pt30 1.0 30 1 78 {} {0.493320111953 0.24577711454 0.0804179706832} Pt31 1.0 31 1 78 {} {-0.00573785911698 -0.00535592515997 0.0806275601668} Pt32 1.0 32 1 78 {} {0.327714595302 0.328421623943 0.158091416995} Pt33 1.0 33 1 78 {} {0.0770986706822 0.578095222261 0.157691248401} Pt34 1.0 34 1 78 {} {0.0771882700518 0.328217993832 0.157841560663} Pt35 1.0 35 1 78 {} {0.827102375854 0.577948747557 0.157698737637} Pt36 1.0 36 1 78 {} {0.577530235794 0.0787156761971 0.157942877936} Pt37 1.0 37 1 78 {} {0.577313636919 0.828131426223 0.157873278049} Pt38 1.0 38 1 78 {} {0.327296226369 0.0782623149101 0.157807546113} Pt39 1.0 39 1 78 {} {0.827077075021 0.828786607504 0.15780937193} Pt40 1.0 40 1 78 {} {0.577470086544 0.577693460692 0.158108268049} Pt41 1.0 41 1 78 {} {0.577905893427 0.328314562958 0.158014424172} Pt42 1.0 42 1 78 {} {0.327343826968 0.578332782633 0.158280582191} Pt43 1.0 43 1 78 {} {0.826909635517 0.328387933541 0.158102526219} Pt44 1.0 44 1 78 {} {0.327290631087 0.82848392021 0.157868312413} Pt45 1.0 45 1 78 {} {0.0769732905098 0.0783672600196 0.157785273149} Pt46 1.0 46 1 78 {} {0.0783222649791 0.826642076772 0.158886714962} Pt47 1.0 47 1 78 {} {0.827204644145 0.0785428492061 0.157944733864} Pt48 1.0 48 1 78 {} {0.413629783211 0.408691198105 0.236987876936} Pt49 1.0 49 1 78 {} {0.411569802416 0.160080697551 0.236815024088} Pt50 1.0 50 1 78 {} {0.16077426811 0.407431633508 0.235551889679} Pt51 1.0 51 1 78 {} {0.661006344621 0.160927768077 0.237533916625} Pt52 1.0 52 1 78 {} {0.161138380726 0.659418666144 0.236944422367} Pt53 1.0 53 1 78 {} {0.909762233673 0.911937298527 0.236937905919} Pt54 1.0 54 1 78 {} {0.908173409391 0.661741898454 0.235834859925} Pt55 1.0 55 1 78 {} {0.660368540781 0.911319044761 0.236809566793} Pt56 1.0 56 1 78 {} {0.16107613103 0.160025873501 0.236799101412} Pt57 1.0 57 1 78 {} {0.910147979001 0.410604498521 0.236877407239} Pt58 1.0 58 1 78 {} {0.910771234293 0.160878719607 0.236879578149} Pt59 1.0 59 1 78 {} {0.661258470969 0.410159273132 0.238078167727} Pt60 1.0 60 1 78 {} {0.411132658978 0.910403069408 0.236812625424} Pt61 1.0 61 1 78 {} {0.411995324855 0.660506193136 0.23725593389} Pt62 1.0 62 1 78 {} {0.161428489855 0.911388159956 0.236887189993} Pt63 1.0 63 1 78 {} {0.660746802256 0.660549533317 0.236888983237} Pt64 1.0 64 1 1 {} {0.601036443647 0.341516809412 0.328391922172} H1 1.0 65 1 1 {} {0.453758959359 0.561501804585 0.306933371206} H2 1.0 66 1 1 {} {0.247049338387 0.50319558594 0.326827606513} H3 1.0 67 1 1 {} {0.119050384872 0.654039357776 0.32580413334} H4 1.0 68 1 8 {} {0.427127230598 0.593799806895 0.340942009376} O1 1.0 69 1 8 {} {0.153909154635 0.564429462073 0.311092594947} O2 1.0 70 1 8 {} {0.600783725699 0.342332626231 0.359204760246} O3 1.0 71 1 8 {} {0.335056784454 0.451363606836 0.383167355335} O4 1.0 72 1 16 {} {0.461107668014 0.478478320716 0.3804745497} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}} @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 22 20 0 0 31 22 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 21 7 0 0 7 5 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 23 0 0 31 5 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 20 {0 0 0} 0 18 22 31 {-1 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 21 {0 0 0} 0 46 7 5 {-1 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 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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