./iterations/neb1_max1_image03_iter1.sci output for 564: 4940072_SO2_t_3991047
Status: running#MD System 2.0 @Title neb1_max1_image03 @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 {} {0.665051707174 0.665734075209 -3.76145045652e-05} Pt1 1.0 1 1 78 {} {0.415184158723 0.915606549338 -0.000105379213138} Pt2 1.0 2 1 78 {} {0.415176601528 0.665770321371 -6.4556764377e-05} Pt3 1.0 3 1 78 {} {0.16508353392 0.915785825074 -0.000191371040246} Pt4 1.0 4 1 78 {} {0.915180481044 0.415649653828 0.000154602200889} Pt5 1.0 5 1 78 {} {0.9151194208 0.165774150013 -4.79253417928e-05} Pt6 1.0 6 1 78 {} {0.665232954364 0.415619109245 -0.000114822801682} Pt7 1.0 7 1 78 {} {0.165147135704 0.165796959907 0.000203075732992} Pt8 1.0 8 1 78 {} {0.9149860947 0.915793083064 -0.000193835292953} Pt9 1.0 9 1 78 {} {0.915036717603 0.665671636691 3.26480698459e-06} Pt10 1.0 10 1 78 {} {0.665126843304 0.915649012541 -0.000125564713012} Pt11 1.0 11 1 78 {} {0.165043898039 0.665746204431 -9.64732554285e-05} Pt12 1.0 12 1 78 {} {0.665247081596 0.165563833892 -7.68933503513e-05} Pt13 1.0 13 1 78 {} {0.415173804414 0.415573671614 -0.000105875482446} Pt14 1.0 14 1 78 {} {0.415119178201 0.165590392417 0.000114035374419} Pt15 1.0 15 1 78 {} {0.165078249501 0.41558513731 0.000157577931741} Pt16 1.0 16 1 78 {} {0.748596855549 0.748810481608 0.0784326418646} Pt17 1.0 17 1 78 {} {0.748694177107 0.498921803371 0.0784649126902} Pt18 1.0 18 1 78 {} {0.498662370329 0.74887321111 0.0784952435732} Pt19 1.0 19 1 78 {} {-0.00117299123666 0.498800693181 0.0787696675} Pt20 1.0 20 1 78 {} {0.498564498492 -0.00115636284187 0.0784616070902} Pt21 1.0 21 1 78 {} {0.248580217507 0.249191840916 0.0789235160293} Pt22 1.0 22 1 78 {} {0.248694244289 -0.00095142188006 0.0784005675761} Pt23 1.0 23 1 78 {} {-0.000939408788643 0.249290426095 0.0787750715217} Pt24 1.0 24 1 78 {} {0.498677840293 0.498813597355 0.0782581088375} Pt25 1.0 25 1 78 {} {0.248552080241 0.749050285296 0.0782446895516} Pt26 1.0 26 1 78 {} {0.248578328209 0.498867246065 0.0784324769319} Pt27 1.0 27 1 78 {} {-0.00143102015247 0.748801010829 0.0782846117141} Pt28 1.0 28 1 78 {} {0.748736879091 0.248971393207 0.0784287996953} Pt29 1.0 29 1 78 {} {0.74846969712 -0.000953536086551 0.0784031258536} Pt30 1.0 30 1 78 {} {0.498267407419 0.249011448262 0.0784411768935} Pt31 1.0 31 1 78 {} {-0.00148278742261 -0.000679222716052 0.0782777278035} Pt32 1.0 32 1 78 {} {0.331036331926 0.332350896307 0.156756427632} Pt33 1.0 33 1 78 {} {0.0823764531608 0.581662731471 0.156701953051} Pt34 1.0 34 1 78 {} {0.0830527311717 0.332752161798 0.157686953911} Pt35 1.0 35 1 78 {} {0.83203194656 0.581869139683 0.15637094106} Pt36 1.0 36 1 78 {} {0.582234951147 0.0821348034897 0.156165487909} Pt37 1.0 37 1 78 {} {0.582424838527 0.831878235687 0.156225450307} Pt38 1.0 38 1 78 {} {0.332257475452 0.0815363438934 0.156408012966} Pt39 1.0 39 1 78 {} {0.832282334915 0.832315079633 0.155929792176} Pt40 1.0 40 1 78 {} {0.582529279446 0.581452567716 0.156237436876} Pt41 1.0 41 1 78 {} {0.582938339263 0.331209615764 0.155719337796} Pt42 1.0 42 1 78 {} {0.332272535857 0.582637916495 0.155711129318} Pt43 1.0 43 1 78 {} {0.832987413227 0.331532291319 0.156148118709} Pt44 1.0 44 1 78 {} {0.331911565655 0.832252991278 0.156084049938} Pt45 1.0 45 1 78 {} {0.0820762263814 0.0824727661755 0.156187855327} Pt46 1.0 46 1 78 {} {0.0814743088111 0.832959459612 0.155635120764} Pt47 1.0 47 1 78 {} {0.832324256819 0.0821227797803 0.156320218181} Pt48 1.0 48 1 78 {} {0.416756361413 0.414752762809 0.233411472044} Pt49 1.0 49 1 78 {} {0.41708207112 0.162764322067 0.235317569233} Pt50 1.0 50 1 78 {} {0.163967367346 0.415297231142 0.237671492819} Pt51 1.0 51 1 78 {} {0.666330321755 0.164288878265 0.235697051301} Pt52 1.0 52 1 78 {} {0.165321718942 0.667714585655 0.234378536714} Pt53 1.0 53 1 78 {} {0.915585694622 0.915341341748 0.235426591265} Pt54 1.0 54 1 78 {} {0.913486671283 0.666971779171 0.235126726714} Pt55 1.0 55 1 78 {} {0.665846912958 0.914813475649 0.235467170616} Pt56 1.0 56 1 78 {} {0.166017866723 0.163023520478 0.235723705224} Pt57 1.0 57 1 78 {} {0.913693254396 0.415105390847 0.235715313428} Pt58 1.0 58 1 78 {} {0.915807087192 0.164705845412 0.235623990296} Pt59 1.0 59 1 78 {} {0.666519607647 0.41471087172 0.235366585725} Pt60 1.0 60 1 78 {} {0.416098050272 0.914356481247 0.235558587881} Pt61 1.0 61 1 78 {} {0.416304636711 0.665593576445 0.235465309405} Pt62 1.0 62 1 78 {} {0.165884740601 0.915023106428 0.235321662678} Pt63 1.0 63 1 78 {} {0.665412618583 0.66503908655 0.235620652546} Pt64 1.0 64 1 1 {} {0.498260767954 0.360477325722 0.323196879182} H1 1.0 65 1 1 {} {0.411767448406 0.518826127539 0.315977474728} H2 1.0 66 1 1 {} {0.251491377325 0.444837933323 0.321873951365} H3 1.0 67 1 1 {} {0.0893324999335 0.540457761214 0.319462143574} H4 1.0 68 1 8 {} {0.408294207459 0.441660556167 0.329816923456} O1 1.0 69 1 8 {} {0.163019630733 0.445387105162 0.316308718961} O2 1.0 70 1 8 {} {0.55023274522 0.454451854237 0.404195876742} O3 1.0 71 1 8 {} {0.29810217313 0.582248842861 0.421224488653} O4 1.0 72 1 16 {} {0.419301118499 0.460757363794 0.411578023942} 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} {11.0868998182 11.0868998182 29.0524103636 90 90 60.0000003637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998182 0 0} {5.54344984816 9.60153692696 0} {0 0 29.0524103636}} {{0.0901965397359 0 0} {-0.0520749957332 0.104149992611 0} {0 0 0.0344205519434}} @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 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 15 9 0 0 55 51 0 0 49 36 0 0 28 6 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 16 0 0 0 62 60 0 0 27 16 0 0 54 53 0 0 37 16 0 0 22 7 0 0 59 48 0 0 57 50 0 0 37 35 0 0 18 0 0 0 58 43 0 0 53 51 0 0 14 7 0 0 30 28 0 0 30 21 0 0 7 3 0 0 13 11 0 0 43 35 0 0 25 11 0 0 5 4 0 0 5 3 0 0 72 70 0 2 54 33 0 0 56 50 0 0 56 49 0 0 30 13 0 0 18 1 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 23 5 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 68 64 0 0 22 21 0 0 50 48 0 0 49 48 0 0 18 17 0 0 63 55 0 0 50 33 0 0 44 40 0 0 17 6 0 0 57 54 0 0 63 40 0 0 25 24 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 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 22 20 {0 0 0} 0 23 14 12 {0 0 -1} 0 24 19 21 {1 0 0} 0 25 22 23 {-1 1 0} 0 26 21 14 {0 0 0} 0 27 1 14 {0 1 1} 0 28 6 2 {0 0 0} 0 29 60 38 {0 1 0} 0 30 57 59 {0 0 0} 0 31 13 14 {0 0 1} 0 32 42 41 {0 0 0} 0 33 19 27 {0 0 0} 0 34 44 38 {0 1 0} 0 35 47 31 {0 -1 0} 0 36 18 22 {0 0 0} 0 37 2 13 {0 0 0} 0 38 39 29 {0 0 0} 0 39 9 8 {0 0 -1} 0 40 17 16 {0 0 0} 0 41 32 30 {0 0 0} 0 42 20 14 {0 1 0} 0 43 15 13 {0 0 -1} 0 44 17 35 {0 0 0} 0 45 46 27 {-1 0 0} 0 46 32 48 {0 0 0} 0 47 24 30 {0 0 0} 0 48 10 16 {0 0 1} 0 49 46 62 {0 0 0} 0 50 7 21 {0 0 0} 0 51 16 29 {0 0 0} 0 52 37 18 {0 0 0} 0 53 22 1 {0 0 -1} 0 54 2 1 {0 0 0} 0 55 10 9 {0 0 1} 0 56 67 69 {0 0 0} 0 57 59 51 {0 0 0} 0 58 45 56 {0 0 0} 0 59 23 43 {0 0 0} 0 60 36 32 {0 0 0} 0 61 36 51 {0 0 0} 0 62 31 5 {0 1 -1} 0 63 21 32 {0 0 0} 0 64 5 28 {0 0 1} 0 65 57 58 {0 0 0} 0 66 4 23 {0 0 0} 0 67 60 56 {0 1 0} 0 68 56 34 {0 0 0} 0 69 42 40 {0 0 0} 0 70 34 21 {0 0 0} 0 71 0 9 {0 0 1} 0 72 26 21 {0 0 0} 0 73 50 54 {-1 0 0} 0 74 8 3 {1 0 0} 0 75 47 28 {0 0 0} 0 76 33 34 {0 0 0} 0 77 4 9 {0 0 0} 0 78 18 40 {0 0 0} 0 79 45 43 {-1 0 0} 0 80 24 2 {0 0 -1} 0 81 5 7 {1 0 1} 0 82 15 11 {0 0 -1} 0 83 62 61 {0 0 0} 0 84 46 42 {0 0 0} 0 85 24 28 {0 0 0} 0 86 58 56 {1 0 0} 0 87 10 8 {0 0 0} 0 88 53 55 {0 0 0} 0 89 27 9 {0 0 0} 0 90 2 0 {0 0 0} 0 91 45 22 {0 -1 0} 0 92 4 15 {1 0 0} 0 93 52 50 {0 0 0} 0 94 37 55 {0 0 0} 0 95 30 36 {0 0 0} 0 96 8 12 {0 1 0} 0 97 17 4 {0 0 0} 0 98 34 35 {-1 0 0} 0 99 15 9 {-1 0 0} 0 100 51 55 {0 -1 0} 0 101 36 49 {0 0 0} 0 102 28 6 {0 0 -1} 0 103 21 23 {-1 0 0} 0 104 6 0 {0 0 0} 0 105 45 62 {0 -1 0} 0 106 31 28 {0 1 0} 0 107 13 12 {0 0 0} 0 108 49 38 {0 0 0} 0 109 72 71 {0 0 0} 0 110 35 63 {0 0 0} 0 111 34 38 {0 0 0} 0 112 58 53 {0 -1 0} 0 113 48 52 {0 0 0} 0 114 18 20 {0 0 0} 0 115 2 11 {0 0 0} 0 116 39 27 {0 0 0} 0 117 23 34 {1 0 0} 0 118 16 0 {0 0 -1} 0 119 62 60 {0 0 0} 0 120 16 27 {0 0 0} 0 121 53 54 {0 0 0} 0 122 37 16 {0 0 0} 0 123 7 22 {0 -1 0} 0 124 59 48 {0 0 0} 0 125 57 50 {1 0 0} 0 126 37 35 {0 0 0} 0 127 0 18 {0 0 1} 0 128 58 43 {0 0 0} 0 129 51 53 {0 -1 0} 0 130 14 7 {0 0 0} 0 131 28 30 {0 0 0} 0 132 21 30 {0 0 0} 0 133 7 3 {0 -1 -1} 0 134 13 11 {0 0 0} 0 135 35 43 {0 0 0} 0 136 25 11 {0 0 -1} 0 137 4 5 {0 0 -1} 0 138 5 3 {1 -1 0} 0 139 72 70 {0 0 0} 0 140 54 33 {1 0 0} 0 141 50 56 {0 0 0} 0 142 49 56 {0 0 0} 0 143 13 30 {0 0 1} 0 144 18 1 {0 0 -1} 0 145 54 52 {1 0 0} 0 146 36 37 {0 -1 0} 0 147 48 51 {0 0 0} 0 148 41 32 {0 0 0} 0 149 53 46 {1 0 0} 0 150 41 51 {0 0 0} 0 151 33 32 {0 0 0} 0 152 54 39 {0 0 0} 0 153 32 26 {0 0 0} 0 154 38 21 {0 0 0} 0 155 24 26 {0 0 0} 0 156 20 30 {0 1 0} 0 157 45 34 {0 0 0} 0 158 23 5 {0 0 -1} 0 159 0 17 {0 0 1} 0 160 6 12 {0 0 0} 0 161 15 21 {0 0 0} 0 162 14 15 {0 0 0} 0 163 46 45 {0 1 0} 0 164 46 39 {-1 0 0} 0 165 36 47 {0 0 0} 0 166 33 27 {-1 0 0} 0 167 3 2 {0 0 0} 0 168 4 19 {0 0 0} 0 169 19 23 {0 0 0} 0 170 64 68 {0 0 0} 0 171 22 21 {0 1 0} 0 172 48 50 {0 0 0} 0 173 48 49 {0 0 0} 0 174 18 17 {0 0 0} 0 175 55 63 {0 0 0} 0 176 33 50 {0 0 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