./iterations/neb1_max2_image01_iter9.sci output for 564: 4940072_SO2_t_3990147
Status: finished#MD System 2.0 @Title neb1_max2_image01 @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 {} {0.660945283761 0.66315011821 0.000635557225982} Pt1 1.0 1 1 78 {} {0.411154051287 0.913080678023 0.000448948843641} Pt2 1.0 2 1 78 {} {0.411139112717 0.663173977189 0.000564837652404} Pt3 1.0 3 1 78 {} {0.160884032873 0.91321764986 0.000694264684867} Pt4 1.0 4 1 78 {} {0.911011615573 0.412964771064 0.000702843617971} Pt5 1.0 5 1 78 {} {0.91133978563 0.162790788949 0.000976304489995} Pt6 1.0 6 1 78 {} {0.661247543891 0.412930819631 0.000685463396177} Pt7 1.0 7 1 78 {} {0.161255646573 0.163158665014 0.000814743594776} Pt8 1.0 8 1 78 {} {0.910908578272 0.913082112308 0.000817971369116} Pt9 1.0 9 1 78 {} {0.910680232059 0.663188931304 0.00049882706219} Pt10 1.0 10 1 78 {} {0.660990509162 0.91293330399 0.000670291895599} Pt11 1.0 11 1 78 {} {0.160848358019 0.663161871812 0.000391976378971} Pt12 1.0 12 1 78 {} {0.661224949418 0.162629090071 0.000839878064721} Pt13 1.0 13 1 78 {} {0.411298588239 0.412779598593 0.000553474202433} Pt14 1.0 14 1 78 {} {0.411151039376 0.162886356548 0.000967212066529} Pt15 1.0 15 1 78 {} {0.161129149183 0.412809036826 0.000693409345712} Pt16 1.0 16 1 78 {} {0.74457494389 0.745991825248 0.0797574589423} Pt17 1.0 17 1 78 {} {0.745063520461 0.495748590286 0.0796423023444} Pt18 1.0 18 1 78 {} {0.494734610428 0.746319894566 0.0795521916339} Pt19 1.0 19 1 78 {} {-0.00532075481769 0.49596012728 0.0795035631932} Pt20 1.0 20 1 78 {} {0.494852560549 -0.00412364922687 0.0799029879864} Pt21 1.0 21 1 78 {} {0.245269926079 0.246448994201 0.0802250882796} Pt22 1.0 22 1 78 {} {0.244762748512 -0.00329642450337 0.0795474829099} Pt23 1.0 23 1 78 {} {-0.0045327789051 0.245995474184 0.0799524308875} Pt24 1.0 24 1 78 {} {0.494991917037 0.49578765115 0.0793295134382} Pt25 1.0 25 1 78 {} {0.244439136152 0.746167382457 0.079252911507} Pt26 1.0 26 1 78 {} {0.24485798554 0.495757533906 0.0793249345519} Pt27 1.0 27 1 78 {} {-0.00546755678119 0.745878472508 0.0794833368189} Pt28 1.0 28 1 78 {} {0.745068602136 0.245582029883 0.0797409697393} Pt29 1.0 29 1 78 {} {0.744473972127 -0.00404226412568 0.0799754511353} Pt30 1.0 30 1 78 {} {0.494689259509 0.245990710167 0.0799248544762} Pt31 1.0 31 1 78 {} {-0.00522237227497 -0.00406640929147 0.0800435221595} Pt32 1.0 32 1 78 {} {0.328672860624 0.329325808469 0.15791445013} Pt33 1.0 33 1 78 {} {0.077888840468 0.578868295356 0.156694811246} Pt34 1.0 34 1 78 {} {0.0786025871463 0.328950455357 0.157810448411} Pt35 1.0 35 1 78 {} {0.828222528112 0.578476865857 0.157326755633} Pt36 1.0 36 1 78 {} {0.578028207005 0.0789999415392 0.15788259521} Pt37 1.0 37 1 78 {} {0.578089387059 0.829157196269 0.157665786629} Pt38 1.0 38 1 78 {} {0.328060325468 0.0795644156729 0.157819993249} Pt39 1.0 39 1 78 {} {0.827883332253 0.82972240633 0.157414270291} Pt40 1.0 40 1 78 {} {0.579100377653 0.578908916421 0.156866441594} Pt41 1.0 41 1 78 {} {0.579448385498 0.328410368521 0.156985260153} Pt42 1.0 42 1 78 {} {0.328454850584 0.579605095832 0.156289440034} Pt43 1.0 43 1 78 {} {0.82990862446 0.327628301331 0.157303458356} Pt44 1.0 44 1 78 {} {0.326912581782 0.831448714161 0.156665294537} Pt45 1.0 45 1 78 {} {0.0782328136784 0.0795118674903 0.157853541053} Pt46 1.0 46 1 78 {} {0.0778110490221 0.829859391247 0.15725455668} Pt47 1.0 47 1 78 {} {0.82849824046 0.078958235851 0.157848790144} Pt48 1.0 48 1 78 {} {0.411636158135 0.411755845137 0.235018327566} Pt49 1.0 49 1 78 {} {0.41162220474 0.161070833191 0.237214089505} Pt50 1.0 50 1 78 {} {0.159109625317 0.412794293669 0.236361958303} Pt51 1.0 51 1 78 {} {0.662102123265 0.161523780053 0.236768676339} Pt52 1.0 52 1 78 {} {0.160805727241 0.664189624569 0.234548540081} Pt53 1.0 53 1 78 {} {0.911088568253 0.91255934634 0.237072145139} Pt54 1.0 54 1 78 {} {0.909692513527 0.663349683686 0.235620817997} Pt55 1.0 55 1 78 {} {0.661370869324 0.912375353717 0.237078612509} Pt56 1.0 56 1 78 {} {0.161355395112 0.161878424153 0.237240543644} Pt57 1.0 57 1 78 {} {0.911282899759 0.412090701404 0.23685317235} Pt58 1.0 58 1 78 {} {0.911834883141 0.16179898443 0.237230377245} Pt59 1.0 59 1 78 {} {0.664238201845 0.411939565565 0.235354044879} Pt60 1.0 60 1 78 {} {0.411392603764 0.913243181241 0.236886954864} Pt61 1.0 61 1 78 {} {0.412036159116 0.666142316241 0.234170169311} Pt62 1.0 62 1 78 {} {0.161420236631 0.913195649069 0.236832946956} Pt63 1.0 63 1 78 {} {0.661756280777 0.662694438657 0.236822834317} Pt64 1.0 64 1 1 {} {0.542062359577 0.399978579811 0.31991246888} H1 1.0 65 1 1 {} {0.449968014238 0.562240482118 0.302930727779} H2 1.0 66 1 1 {} {0.252522279082 0.500183715311 0.326304638687} H3 1.0 67 1 1 {} {0.103914968172 0.634217281276 0.324766550091} H4 1.0 68 1 8 {} {0.447269576974 0.477651915314 0.318984279539} O1 1.0 69 1 8 {} {0.152051918828 0.531532917441 0.322125216254} O2 1.0 70 1 8 {} {0.598578649217 0.387948869523 0.380695926368} O3 1.0 71 1 8 {} {0.326598767775 0.522318624184 0.399295562518} O4 1.0 72 1 16 {} {0.472193967113 0.406211039246 0.405980915852} 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} {11.0868991818 11.0868991818 29.0524116363 90 90 60.0000016363} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868991818 0 0} {5.54344931669 9.60153649895 0} {0 0 29.0524116363}} {{0.0901965449133 0 0} {-0.0520749960511 0.104149997254 0} {0 0 0.0344205504355}} @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 39 0 0 46 45 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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329 66 69 {0 0 0} 0 330 42 26 {0 0 0} 0 331 12 5 {0 0 0} 0 332 39 53 {0 0 0} 0 333 8 31 {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 0} 0 340 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