Model name: model_name=EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 a1: a1=[1, -1, 0] a2: a2=[1, 1, -2] a3: a3=[1, 1, 1] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.6583663821220402 cohesive_energy=4.00235933929048 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=60.0 Max. denominator: max_denominator=8 Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5 Min. number unit cell repetitions along x direction: x_repeat=1 Min. number unit cell repetitions along z direction: z_repeat=1 Min. cell height (Angstroms): min_cell_height=10.0 Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25 Isolated atom energy: 0.0 eV ======================================== theta = 0.0 ======================================== Energy: 0.018474407390379963 Energy: 0.28165327344102997 Energy: -1.0844472740710183 Energy: 0.28166509615374224 Energy: 0.01847440739160231 Energy: 0.28165327343786295 Energy: 0.27626158584264515 Energy: 0.1356639593210873 Energy: -0.4563549367251085 Energy: 0.04286131299207279 Energy: -0.4515408773183681 Energy: 0.13566395931814257 Energy: -0.4563549372216588 Energy: 0.04286131299254506 Energy: 0.01847440739062999 Energy: 0.28165327344102997 Energy: -0.6845227422226913 Energy: 0.2816650961547146 Energy: 0.01847440739160231 Energy: 0.28165327343811297 Energy: 0.27626158584217286 Energy: 0.1356639593227819 Energy: -0.4563549369538262 Energy: 0.042861312992295036 Energy: -0.45154087746179933 Energy: 0.1356639593183926 Energy: -0.45635493722018644 Energy: 0.04286131299304511 Energy: 0.01847440739062999 Energy: 0.28165327344077995 Energy: 0.2762615858441175 Energy: 0.28166509615640917 Energy: 0.01847440739160231 Energy: 0.2816532734376129 Energy: 0.2762615858507293 Energy: 0.13566395932133732 Energy: -0.45635493713076075 Energy: 0.04286131299207279 Energy: -0.4515408773963205 Energy: 0.13566395932058728 Energy: -0.45635493698291246 Energy: 0.04286131299182277 minimum gb energy = -1.0844472740710183 eV minimum distance = 2.56485473241008 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: -3.4148817075103453 Energy: -3.4290530442554696 Energy: -3.680119286849935 Energy: -3.337796628148034 Energy: -3.4136298800781613 Energy: -3.4176841902296915 Energy: -4.289833110797443 Energy: -3.508036155715946 Energy: -3.422582317132659 Energy: -3.926968459358779 Energy: -3.660094261343582 Energy: -3.5080362989256875 Energy: -3.449638891324191 Energy: -3.926260057955965 Energy: -3.6179367728459604 Energy: -3.4048908786637404 Energy: -3.12243789685426 Energy: -3.435215958809224 Energy: -3.5815772769411383 Energy: -3.404890806137863 Energy: -3.12142591412877 Energy: -3.2759198601560526 Energy: -3.7864803243540837 Energy: -3.1657436255038847 Energy: -3.6587625991063715 Energy: -3.2745214536163565 Energy: -3.7686633523208095 Energy: -3.1657436264950234 Energy: -3.282925508780368 Energy: -3.7960349726373583 Energy: -3.49954169811359 Energy: -3.6855814604157353 Energy: -3.284283413777149 Energy: -3.798785251325841 Energy: -3.499216085236863 Energy: -3.621442259229353 Energy: -3.442597047122191 Energy: -3.249180083436575 Energy: -3.6364060520490087 Energy: -3.623470860144128 Energy: -3.452147807911109 Energy: -3.378599287904301 Energy: -3.5794246321446312 Energy: -3.3999233637480475 Energy: -3.6605265730310004 Energy: -3.4310966433125203 Energy: -3.530460754419164 Energy: -3.3950344263688983 Energy: -3.666815266765623 Energy: -3.5661857844907003 Energy: -3.6873207094571163 Energy: -3.46711917747329 Energy: -3.50329103350841 Energy: -3.622547165751047 Energy: -3.6864897808450485 Energy: -3.459167511262863 Energy: -3.4614159262978657 Energy: -4.1528877961490664 Energy: -3.148431096714617 Energy: -3.7563026614634953 Energy: -3.5004330852125287 Energy: -4.126360535278764 Energy: -3.1578563231577044 Energy: -3.2494986788385978 Energy: -3.4733377940873 Energy: -3.212603712132529 Energy: -3.54717995413171 Energy: -3.2418409146526392 Energy: -3.4732425292860882 Energy: -3.250912060885655 Energy: -3.366663493506304 Energy: -3.7011662736236173 Energy: -3.446789968644515 Energy: -3.759332264116432 Energy: -3.471314324498404 Energy: -3.7019504233275753 Energy: -3.4466351926872787 Energy: -3.454912399327457 Energy: -3.3557648366367894 Energy: -3.120306721272655 Energy: -3.8499091960428875 Energy: -3.461790424285972 Energy: -3.355308900909948 Energy: -3.120107749306085 Energy: -3.5390260407697482 Energy: -4.163952346712073 Energy: -3.4162830857683355 Energy: -3.49161310524845 Energy: -3.5327101212511653 Energy: -4.28119392323817 Energy: -3.4414273486031304 Energy: -3.727270169750215 Energy: -3.401553369873446 Energy: -3.2016346113945664 Energy: -3.8983677526653766 Energy: -3.7272698117750336 Energy: -3.396410018352159 Energy: -3.2013468407133603 Energy: -3.612712331504578 Energy: -3.416826498020539 Energy: -3.5867316803993767 Energy: -3.3766020002230563 Energy: -3.610195484008062 Energy: -3.5142204028295634 Energy: -3.583370142667593 Energy: -3.0376285682206987 Energy: -3.480053152954092 Energy: -3.415901819790531 Energy: -3.051609559543473 Energy: -3.0381209402237275 Energy: -3.477402908617121 Energy: -3.4507138047456074 Energy: -3.877514418207307 Energy: -3.600849696721604 Energy: -3.3009062182282727 Energy: -3.405629686785893 Energy: -3.9259578928650916 Energy: -3.2399749677294603 Energy: -3.3009298841487427 Energy: -3.499901072500361 Energy: -4.036658804884447 Energy: -3.065778136474462 Energy: -3.8416945191877323 Energy: -3.4954185286787607 Energy: -3.910151537845756 Energy: -3.0783782103948423 Energy: -3.6961634990929637 Energy: -3.8899531359323363 Energy: -3.629476671311232 Energy: -4.037589170369226 Energy: -3.6952150542970883 Energy: -3.828494977712276 Energy: -3.630237360032344 Energy: -3.2351517064842428 Energy: -3.454886470318028 Energy: -3.4755846128678116 Energy: -3.34341430392576 Energy: -3.238933582341345 Energy: -3.457075643130261 Energy: -3.4758065740319117 Energy: -3.699815293924428 Energy: -3.44578574556496 Energy: -3.1813481131954737 Energy: -3.38921802516823 Energy: -3.7004674272691727 Energy: -3.3917863892099174 Energy: -3.1783687429613825 Energy: -3.5753475986466934 Energy: -3.3490283227181026 Energy: -3.374253654504229 Energy: -3.416077347379307 Energy: -3.7598657746624333 Energy: -3.356040520338425 Energy: -3.39739691239044 Energy: -3.42258966370012 Energy: -3.938458021089085 Energy: -3.3607301613449234 Energy: -3.625896197810993 Energy: -3.4223267398655173 Energy: -4.093004003254646 Energy: -3.407270322199891 Energy: -3.431941977456982 Energy: -3.8114369440580074 Energy: -3.2342953920926583 Energy: -3.674060263000022 Energy: -3.4379532848057757 Energy: -3.790259993172186 Energy: -3.233843638780252 Energy: -3.437679020006783 Energy: -3.514714085548125 Energy: -3.0426211527658436 Energy: -3.5450449789297798 Energy: -3.410970742142817 Energy: -3.499800224241089 Energy: -3.0426211547660413 Energy: -4.279697476636793 Energy: -3.7834394750996188 Energy: -3.957325564867502 Energy: -3.6041959638176406 Energy: -4.029966666994144 Energy: -3.776517225914287 Energy: -3.9547514097098198 Energy: -3.3107339131156936 Energy: -3.6699342299201905 Energy: -3.2036919251228975 Energy: -3.855056893253429 Energy: -3.2139609530427387 Energy: -3.669934646846849 Energy: -3.203006037970829 Energy: -3.6877138433927796 Energy: -3.373262608153419 Energy: -3.3026307007974585 Energy: -3.0952715644174043 Energy: -3.6856473532514453 Energy: -3.373262645840373 Energy: -3.301380033785063 Energy: -3.130444483833156 Energy: -3.3467161152131397 Energy: -3.5655041528162723 Energy: -3.679832383072553 Energy: -3.1304444839675014 Energy: -3.3552421435077795 Energy: -3.5188936729229776 Energy: -3.5939368117801958 Energy: -4.01166674363244 Energy: -3.1746480246910664 Energy: -4.111142178165075 Energy: -3.594806360606346 Energy: -4.010893898861075 Energy: -3.1751640474610343 Energy: -3.566284524901972 Energy: -3.404166176831382 Energy: -3.5027601689134635 Energy: -3.11846806041523 Energy: -3.567288650375144 Energy: -3.4040077930213846 Energy: -3.5010863548239435 Energy: -3.4107575829670647 Energy: -3.6283412504116748 Energy: -3.4227947745574223 Energy: -3.332475408242518 Energy: -3.411543719021154 Energy: -3.4802756924454017 Energy: -3.428233195702751 Energy: -3.4401888157645795 Energy: -3.4287613784068887 Energy: -3.2919205313534095 Energy: -3.9095282095982755 Energy: -3.4675743645950217 Energy: -3.4286642470811532 Energy: -3.3015342346398766 Energy: -3.6306647587349614 Energy: -3.895253969180829 Energy: -3.142341098289628 Energy: -3.561098217785041 Energy: -3.57018360291183 Energy: -4.001220497504623 Energy: -3.142264933402088 Energy: -3.542493096556549 Energy: -3.94205334371893 Energy: -3.454454633255974 Energy: -3.9677552575908233 Energy: -3.5509334246006703 Energy: -3.9373030606664967 Energy: -3.456208087671063 Energy: -3.4785209884492394 Energy: -3.3833259772815034 Energy: -3.2035728838779334 Energy: -3.8759199363526196 Energy: -3.4607304344712535 Energy: -3.478222013750616 Energy: -3.2018463306298677 Energy: -3.8561878562542877 Energy: -3.234746998680397 Energy: -3.2182854152501568 Energy: -3.9088746854186027 Energy: -3.8424432921934257 Energy: -3.2351435693389066 Energy: -3.2182854130887333 Energy: -3.6681654403681083 Energy: -4.000991055337279 Energy: -3.2758262924075385 Energy: -3.9938046494821307 Energy: -3.668097629780135 Energy: -4.055311121890417 Energy: -3.2727448871480758 Energy: -3.8638995941481893 Energy: -3.2518395070213297 Energy: -3.3655509136811976 Energy: -3.616270447360425 Energy: -3.7893542411292183 Energy: -3.25183924328444 Energy: -3.366360661642 Energy: -3.0743041467854044 Energy: -3.1255321110978995 Energy: -3.1711227702616926 Energy: -3.38757092993037 Energy: -3.079023725069263 Energy: -3.125531844509993 Energy: -3.209367402687154 Energy: -3.493109632654472 Energy: -3.750342902205426 Energy: -3.2873735458456195 Energy: -3.7957810866624477 Energy: -3.478523980082247 Energy: -3.788122503114533 Energy: -3.2873732907064737 Energy: -3.785511346104349 Energy: -3.5783108333900677 Energy: -3.239686144066194 Energy: -3.4522680926716065 Energy: -3.785048327871831 Energy: -3.5606798373534927 Energy: -3.239678695089084 Energy: -3.6102968153241686 Energy: -3.631075823763014 Energy: -3.6356720029801095 Energy: -3.1837470121014677 Energy: -3.609948204696967 Energy: -3.6322277385142385 Energy: -3.6381672960487035 Energy: -3.4976233502583374 Energy: -3.495488964909596 Energy: -3.388859349847271 Energy: -3.419069881142055 Energy: -3.4670018524170314 Energy: -3.4969573397100877 Energy: -3.388710077025172 Energy: -3.3804578225896833 Energy: -4.018533754660966 Energy: -3.2661540046188735 Energy: -3.5276768342228366 Energy: -3.3797461186419215 Energy: -4.020619255806546 Energy: -3.265910578022946 Energy: -3.5327503763560726 Energy: -3.699868014215658 Energy: -3.0509466479871663 Energy: -3.4725205584349115 Energy: -3.5471273372091745 Energy: -3.707111334049128 Energy: -3.0504564321015577 Energy: -3.8146867596648217 Energy: -3.6049554881818304 Energy: -3.4075881760718376 Energy: -3.577305683218949 Energy: -3.842475792536901 Energy: -3.587387680864741 Energy: -3.408333985918045 minimum gb energy = -4.289833110797443 eV minimum distance = 2.21790707224135 Angstroms sigma value = 401 ======================================== theta = 27.79577249602797 ======================================== Energy: -3.952204542693033 Energy: -3.538923121740552 Energy: -3.8634971469112327 Energy: -2.9745133885993558 Energy: -3.953773759240826 Energy: -3.5385241469535353 Energy: -3.8653356365547342 Energy: -3.863930463821066 Energy: -3.500959026815572 Energy: -3.680540422634768 Energy: -3.064690066107593 Energy: -3.8649201427089115 Energy: -3.499728085591034 Energy: -3.715347730726126 Energy: -3.415252662748864 Energy: -3.5714299157049987 Energy: -3.8232970402483426 Energy: -3.2131680653069226 Energy: -3.4176385211658755 Energy: -3.579471367105952 Energy: -3.738982688264767 Energy: -3.342431470201272 Energy: -3.4729474725799396 Energy: -3.387827928053585 Energy: -3.6860165189333998 Energy: -3.4638122291203826 Energy: -3.462768020132376 Energy: -3.3878602554079063 Energy: -3.128298041330596 Energy: -3.57992437461361 Energy: -3.136300988162408 Energy: -2.79768463992434 Energy: -3.130922716823506 Energy: -3.601604537006683 Energy: -2.9930717434394074 Energy: -3.971770419984052 Energy: -3.468991673734321 Energy: -3.775198612068328 Energy: -3.3742832038153594 Energy: -3.988835788912529 Energy: -3.472529065143187 Energy: -3.7859758258745453 Energy: -3.6540589903630765 Energy: -3.6131541456080223 Energy: -3.253570235164884 Energy: -3.1739784128067368 Energy: -3.6611313743258176 Energy: -3.896234369288945 Energy: -3.051087289428826 Energy: -3.633247648995986 Energy: -3.486969930128594 Energy: -2.7311411230586145 Energy: -3.1809530753308 Energy: -3.8285358108210823 Energy: -3.5876830994746247 Energy: -2.721305181300344 Energy: -3.6340697154114237 Energy: -3.115349508654338 Energy: -3.086046566292305 Energy: -3.6647366324554587 Energy: -3.6214812626113577 Energy: -3.1056639563729638 Energy: -3.0821495794079943 Energy: -3.291092576343033 Energy: -3.5511747274068757 Energy: -4.090095493624103 Energy: -3.9267674705828015 Energy: -3.304971500501068 Energy: -3.5839617653728113 Energy: -4.012554422886218 Energy: -3.057765379314074 Energy: -3.1779646721133603 Energy: -3.6789063226697865 Energy: -3.3031013328278838 Energy: -3.055670510670512 Energy: -3.308583054868014 Energy: -3.46891902347358 Energy: -3.8934449686623136 Energy: -3.5619983984547465 Energy: -3.656924471821612 Energy: -3.467619956674631 Energy: -3.8918427445825374 Energy: -3.576046578728331 Energy: -3.4079307335044406 Energy: -3.1939238425708885 Energy: -2.9865477414776116 Energy: -2.840798713974136 Energy: -3.692193268545552 Energy: -3.3243632057307724 Energy: -2.9632142780555184 Energy: -3.201253711420108 Energy: -2.9333602448049865 Energy: -3.5394485613706106 Energy: -3.3954306365742406 Energy: -2.9610339043304066 Energy: -2.928189417279238 Energy: -3.5382781885122747 Energy: -3.862878581169592 Energy: -3.9068119393626795 Energy: -3.4551956041222684 Energy: -3.7150078548287317 Energy: -2.9673959384545694 Energy: -3.9133982624514996 Energy: -3.433526538161486 Energy: -3.6871005664821834 Energy: -3.422143301061851 Energy: -3.5761060223073176 Energy: -3.599042820226546 Energy: -3.208763794949547 Energy: -3.589097117976921 Energy: -3.574671828960733 Energy: -3.8222402226802843 Energy: -3.4457678976875568 Energy: -3.83794756462876 Energy: -3.3877419697393485 Energy: -3.673469876593192 Energy: -3.462565751313589 Energy: -3.8441683951892682 Energy: -3.3877051684696307 Energy: -3.100393441732097 Energy: -3.4724114773541355 Energy: -3.127753514751241 Energy: -2.7976845428510364 Energy: -3.125004252704473 Energy: -3.4698738160012206 Energy: -2.9716514352017236 Energy: -3.406820135438929 Energy: -3.4681365264081667 Energy: -3.860336322989151 Energy: -3.3759532155841465 Energy: -3.405024223515211 Energy: -3.469641634941905 Energy: -3.83026401565326 Energy: -3.7195556227662174 Energy: -3.624561244659714 Energy: -3.585402255736688 Energy: -3.171687695028978 Energy: -3.7566745231924137 Energy: -3.640628653939985 Energy: -3.675594108800366 Energy: -3.7468117962959684 Energy: -3.583843161979501 Energy: -3.0572849035890814 Energy: -3.9755756817764842 Energy: -3.7464479414494485 Energy: -3.534251977883985 Energy: -3.0256115874296814 Energy: -3.6572219626837996 Energy: -3.12256825183919 Energy: -3.21956330080875 Energy: -3.673479731387407 Energy: -3.672591419381399 Energy: -3.202351405201068 Energy: -3.2211465634792393 Energy: -3.2895161431156597 Energy: -3.5431572528466666 Energy: -3.89227601852945 Energy: -3.892793126915763 Energy: -3.2965806572436493 Energy: -3.553335825088558 Energy: -4.1529610366254985 Energy: -3.052873581451361 Energy: -3.514901457622326 Energy: -3.4730768429640246 Energy: -3.3031784318987065 Energy: -3.0545922560630987 Energy: -3.5386272327104438 Energy: -3.469104408181618 Energy: -3.9692059257326933 Energy: -3.5640911455526485 Energy: -3.5760236564746988 Energy: -3.4670133787030646 Energy: -3.9707825032229813 Energy: -3.6309401634462377 Energy: -3.4557089166683816 Energy: -3.3478588513912606 Energy: -2.9965023353006184 Energy: -2.908365459941849 Energy: -3.7495256515253326 Energy: -3.349141687505537 Energy: -3.0140292589228053 Energy: -2.909558725084029 Energy: -3.8974591134736434 Energy: -3.5379734305011143 Energy: -3.935093300799399 Energy: -3.1622850297254264 Energy: -3.8315643796779213 Energy: -3.5398521276775528 Energy: -3.862674925480655 Energy: -3.86177819987023 Energy: -3.5023425019510497 Energy: -3.6406200909924413 Energy: -3.045998763609559 Energy: -3.9386885924693953 Energy: -3.496781194796942 Energy: -3.6528591385783096 Energy: -3.4131959034369737 Energy: -3.5757937119929806 Energy: -3.7920085835684256 Energy: -3.2059829048443795 Energy: -3.425869125787954 Energy: -3.5796386521909227 Energy: -3.7881488044427476 Energy: -3.4344577697309884 Energy: -3.476281468297166 Energy: -3.38790570129677 Energy: -3.67807481463972 Energy: -3.3543089804619184 Energy: -3.1918739700081997 Energy: -3.3879087999363633 Energy: -3.096722052833263 Energy: -3.5819877687883745 Energy: -2.988536108284386 Energy: -2.7976845309219263 Energy: -3.145276055354862 Energy: -3.5797695748192653 Energy: -2.9890406053413994 Energy: -3.9528554349934746 Energy: -3.467363822519315 Energy: -3.8240440386546464 Energy: -3.37347327585551 Energy: -3.9721080431799773 Energy: -3.466638756343311 Energy: -3.907797055765562 Energy: -3.65664800604607 Energy: -3.649554090580429 Energy: -3.5822834273940765 Energy: -3.176103774026767 Energy: -3.6693045497128924 Energy: -3.652788765828974 Energy: -3.58306410301576 Energy: -3.6246950096516573 Energy: -3.5710375855566494 Energy: -3.0571398416874223 Energy: -3.3404927055905045 Energy: -3.6252104650988994 Energy: -3.5478551967593615 Energy: -3.02471025660702 Energy: -3.672223107264577 Energy: -3.3193618564092726 Energy: -3.0841478567933733 Energy: -3.664636076623796 Energy: -3.7131756214956715 Energy: -3.1145353715766966 Energy: -3.401931897430515 Energy: -3.2937296332233514 Energy: -3.542788194571248 Energy: -4.1828105324246945 Energy: -3.8895458327043464 Energy: -3.2948055334224216 Energy: -3.4411004686110522 Energy: -4.277906702219698 Energy: -3.0534450816816388 Energy: -3.2026212414316317 Energy: -3.4714617160894656 Energy: -3.303362113276934 Energy: -3.058176010996776 Energy: -3.170646304745692 Energy: -3.468956190021828 Energy: -3.891628123952007 Energy: -3.5813837153135775 Energy: -3.462676071691145 Energy: -3.468150674152182 Energy: -3.8932291636975127 Energy: -3.564112372988714 Energy: -3.3245715302686656 Energy: -3.3652443053629963 Energy: -2.94169407519585 Energy: -2.959430426806784 Energy: -3.7450510824552974 Energy: -3.427288988563164 Energy: -2.9324314929688398 Energy: -2.908704324372604 Energy: -2.966834412878489 Energy: -3.5409002271353 Energy: -3.863788846198538 Energy: -2.967904036491019 Energy: -2.9661905137250213 Energy: -3.539240824362921 Energy: -3.86267733774454 Energy: -3.9140230266176523 Energy: -3.4948953814069315 Energy: -3.7215294502474747 Energy: -2.975874869103873 Energy: -3.862820010091451 Energy: -3.4975010017783963 Energy: -3.6738629905813487 minimum gb energy = -4.277906702219698 eV minimum distance = 2.17132752804685 Angstroms sigma value = 311 ======================================== theta = 32.20422750397202 ======================================== Energy: -0.8943318154194665 Energy: -1.2801808921279054 Energy: -1.1832724695039218 Energy: -1.4119117603883402 Energy: -0.8943320334150642 Energy: -1.2338080240461389 Energy: -1.1725387358628303 Energy: -1.1825747925500316 Energy: -1.9049766686616705 Energy: -1.6153892340768303 Energy: -1.349345060939557 Energy: -1.1818674011337043 Energy: -1.904148648461795 Energy: -1.6154368726375896 Energy: -1.1766456867984656 Energy: -1.1054158814282136 Energy: -1.1021605541368713 Energy: -1.372333043810017 Energy: -1.1766442787003064 Energy: -1.1054158460798316 Energy: -1.5086534157431724 Energy: -1.458725910771129 Energy: -1.7599343834094119 Energy: -1.2337088857228735 Energy: -1.3631666070409159 Energy: -1.458510338567782 Energy: -1.7599942489226394 Energy: -1.234052755701769 Energy: -1.5239015632491273 Energy: -1.5129898543399145 Energy: -1.1191009492792705 Energy: -1.2560280959668342 Energy: -1.5242004730750105 Energy: -1.5126088230762724 Energy: -1.1195440606812734 Energy: -1.4930042526037564 Energy: -1.8401393892202875 Energy: -1.2576020283426959 Energy: -1.342021845773494 Energy: -1.4931167205180649 Energy: -1.9188365782475365 Energy: -1.257602028399031 Energy: -1.185779578067611 Energy: -1.5890370169409191 Energy: -1.416569928742294 Energy: -1.8619838128197481 Energy: -1.1839850879819709 Energy: -1.5892988488816844 Energy: -1.4106281774735832 Energy: -1.604164737031027 Energy: -1.3826481174661807 Energy: -1.3630395657814005 Energy: -1.5543810862745995 Energy: -1.6041647373385757 Energy: -1.35701790245861 Energy: -1.3584267490001316 Energy: -1.3584840145549648 Energy: -1.3321952891692121 Energy: -1.2097545047759177 Energy: -2.019211125388769 Energy: -1.360107553539266 Energy: -1.3320626382250689 Energy: -1.0603074916901731 Energy: -1.1964823022854962 Energy: -1.2336527532983173 Energy: -1.3663068302415184 Energy: -1.0670308427795985 Energy: -1.1924221596124567 Energy: -1.233571200881012 Energy: -1.3664946699837919 Energy: -1.39978308366394 Energy: -1.566789460641284 Energy: -1.0403658387439811 Energy: -1.597518858544758 Energy: -1.3979395665066034 Energy: -1.515911921563464 Energy: -1.0545292969880367 Energy: -1.633878386796219 Energy: -1.6014093615539677 Energy: -1.7717365948608328 Energy: -1.1625223273855476 Energy: -1.633738236759479 Energy: -1.6011348290336906 Energy: -1.7582437674874358 Energy: -1.1128977004281064 Energy: -1.8811159252754386 Energy: -1.2974593662268394 Energy: -1.637082843107972 Energy: -1.112898732645046 Energy: -1.8812716461224275 Energy: -1.3656248508140665 Energy: -1.4553662389775899 Energy: -1.2350911372028686 Energy: -1.4068778242498294 Energy: -1.5575912852369282 Energy: -1.4616271333949657 Energy: -1.2350912268560639 Energy: -1.4048786209490023 Energy: -1.7410334631991484 Energy: -1.4370852923536541 Energy: -1.1167357336806492 Energy: -1.5106819054217275 Energy: -1.7149751590046807 Energy: -1.4370885935588682 Energy: -1.116785671919323 Energy: -1.3992016645608285 Energy: -1.232235410695213 Energy: -1.6282216126678701 Energy: -1.4868110845205413 Energy: -1.3995069870397276 Energy: -1.232272123715549 Energy: -1.5839036322642677 Energy: -1.5864376888976741 Energy: -1.7200355892654369 Energy: -1.3703759009360397 Energy: -1.5377236967823114 Energy: -1.5479527165321985 Energy: -1.723959993497403 Energy: -1.3807386858851975 Energy: -1.0553470769242135 Energy: -1.4205111266326433 Energy: -1.0049220360788704 Energy: -1.332319223463046 Energy: -1.0551286520485006 Energy: -1.4206046468727764 Energy: -1.0049220360663436 Energy: -1.3600807709750535 Energy: -1.9360697111249483 Energy: -1.2661525796192599 Energy: -1.2366293245280815 Energy: -1.3600807789061145 Energy: -1.9388139231814652 Energy: -1.2661525487186565 Energy: -1.0177243678451848 Energy: -1.3443524686544772 Energy: -1.191831949038412 Energy: -1.4349796443576526 Energy: -1.0177436076773885 Energy: -1.3398114006644244 Energy: -1.1924898539578863 Energy: -1.524004041578666 Energy: -1.3741878937199614 Energy: -1.2091141775902723 Energy: -1.8144145924105057 Energy: -1.5240041541696954 Energy: -1.3741880995765803 Energy: -1.2091141767106526 Energy: -1.379934795981513 Energy: -1.5871335194657037 Energy: -1.0923555595367993 Energy: -1.35741612817943 Energy: -1.3506506978351944 Energy: -1.5855491492852887 Energy: -1.092355324056782 Energy: -1.3566071553655576 Energy: -1.2869594367461255 Energy: -1.249570560296588 Energy: -1.4713454083006798 Energy: -1.4565504417119015 Energy: -1.287133153561829 Energy: -1.249575008580796 Energy: -1.3796856541987044 Energy: -1.4142632450266905 Energy: -0.9792261446263856 Energy: -1.4095070641559546 Energy: -1.379970214708898 Energy: -1.4142632450434875 Energy: -0.9792261444534297 Energy: -1.3612167506587394 Energy: -1.6130159422579378 Energy: -1.0711124929180817 Energy: -1.5935390777882361 Energy: -1.01651879024874 Energy: -1.6130159414573582 Energy: -1.071112260357069 Energy: -1.24986887298426 Energy: -1.469797881008467 Energy: -1.4113087083348919 Energy: -1.2857773779910024 Energy: -1.2498688730930516 Energy: -1.4734603994797006 Energy: -1.4113083447898773 Energy: -1.1756179958826183 Energy: -1.30041087058582 Energy: -1.395081862049897 Energy: -1.1103737305930812 Energy: -1.1756180132210934 Energy: -1.3003950955948453 Energy: -1.3950826752718668 Energy: -1.2338286232850333 Energy: -1.113433521881087 Energy: -1.4880494338297963 Energy: -1.7710418860245014 Energy: -1.2469607755352763 Energy: -1.17297809293504 Energy: -1.4843779651618902 Energy: -1.1300465327524336 Energy: -1.2330604292839036 Energy: -1.2919854704489782 Energy: -1.761278640590057 Energy: -1.1302485050301163 Energy: -1.233057092794116 Energy: -1.2889865184792633 Energy: -1.1191986603651674 Energy: -1.0916536946563995 Energy: -1.1939938711541742 Energy: -1.5680347352928 Energy: -1.1191981938505617 Energy: -1.091652827531828 Energy: -1.1939159493129652 Energy: -1.0181640976651942 Energy: -1.600969993358984 Energy: -1.5537747192141615 Energy: -1.5485309318034954 Energy: -1.0181640974965445 Energy: -1.6040793171150634 Energy: -1.5284839851688592 Energy: -1.3562324194851956 Energy: -1.4165110507918477 Energy: -1.2773420408385947 Energy: -1.4389873454686155 Energy: -1.356261756285873 Energy: -1.4178485498927338 Energy: -1.2771374276133527 Energy: -1.3159558249166377 Energy: -1.531804785771485 Energy: -1.1972332426166372 Energy: -1.404203840930686 Energy: -1.3104836476537705 Energy: -1.5470109198629622 Energy: -1.1984929997344553 Energy: -1.1880004916087739 Energy: -1.5726320788732013 Energy: -1.0113309749824941 Energy: -1.6533990357380839 Energy: -1.1882722416658982 Energy: -1.5845726117414551 Energy: -1.0089493709135908 Energy: -1.3921820925174562 Energy: -1.2258558640833228 Energy: -1.1885817246366193 Energy: -1.6200082899688186 Energy: -1.3923244720643928 Energy: -1.2258558303999085 Energy: -1.188581724640534 Energy: -1.2766204801567855 Energy: -1.045083618876359 Energy: -1.3129872056865015 Energy: -1.4607371127305113 Energy: -1.149975413999711 Energy: -1.0450836189416977 Energy: -1.3122742315385911 minimum gb energy = -2.019211125388769 eV minimum distance = 2.22601401290592 Angstroms sigma value = 39 ======================================== theta = 38.21321070173819 ======================================== Energy: 0.38537393861957925 Energy: -1.6222099167776067 Energy: -2.1977888512053667 Energy: -1.1693247966898717 Energy: 0.3853739386191173 Energy: -0.5534942129308197 Energy: -2.008157782348145 Energy: -0.16094027218867166 Energy: -2.2706534307835855 Energy: -2.1807186182527056 Energy: -0.9509972185084826 Energy: -0.16100691165646128 Energy: -2.288196588829767 Energy: -2.2012592311232604 Energy: -0.4492390410766622 Energy: -1.4119638744560707 Energy: -2.2106438713626155 Energy: -1.0368192939845045 Energy: -0.44444753856674024 Energy: -1.4113856292862197 Energy: -2.199177954679841 Energy: -2.3502964627334015 Energy: -2.464049309657515 Energy: -1.8585312337929785 Energy: -1.2453728163126396 Energy: -2.1738637384597985 Energy: -2.464149104408915 Energy: -2.0298608228535757 Energy: -0.6850623925735753 Energy: -0.6073649510245468 Energy: -2.4039839814082478 Energy: -1.9129330858255882 Energy: -0.6850630616508719 Energy: -0.6073649453439635 Energy: -2.7523715991171116 Energy: 0.6133666502426962 Energy: -1.3140413030093723 Energy: -1.055071843273081 Energy: -0.6910602784907597 Energy: 0.6133666502592864 Energy: -1.3026885980810081 Energy: -1.04011607400019 Energy: -1.9126495456113533 Energy: -2.752565579070802 Energy: -1.4657406960407224 Energy: -1.243434917316222 Energy: -2.2785741034927622 Energy: -2.7211179809631982 Energy: -2.447570450399836 Energy: 0.5927564043914287 Energy: -2.326001333798422 Energy: 0.1886156958144372 Energy: -1.351998387711767 Energy: 0.5927564043757206 Energy: -2.6267282537415815 Energy: 0.18861569579784712 Energy: -1.3106405529785743 Energy: -2.4090039879767127 Energy: -2.4161651237747575 Energy: -2.322684323379603 Energy: -1.204948642496832 Energy: -2.401860377701698 Energy: -2.2013757004863717 Energy: 0.6131065608884639 Energy: -0.6917723174471893 Energy: -1.072228095324158 Energy: -1.333576571867292 Energy: 0.613106560898166 Energy: -0.6783095742653646 Energy: -1.0808120003704786 Energy: -0.6838998597161325 Energy: -2.049800342114233 Energy: -2.0615276633134374 Energy: -2.5211607623038716 Energy: -0.683900425088333 Energy: -1.9908213567632647 Energy: -2.0564692650216303 Energy: -0.5431387283552125 Energy: -1.2383413103591894 Energy: -2.7354287418254386 Energy: -0.9079733794833451 Energy: -0.5150279838510231 Energy: -1.2399630726280184 Energy: -2.3613716779574676 Energy: -0.449237116052222 Energy: -2.2671143852308466 Energy: -1.693704025592995 Energy: -1.4122950629130628 Energy: -0.47156493062348276 Energy: -1.1720514252339944 Energy: -1.6937040161875305 Energy: -0.13258179503849118 Energy: -0.9510729799466587 Energy: -2.312626642102398 Energy: -0.06064063265887308 Energy: -0.1321531875672922 Energy: -0.9518310565002852 Energy: -2.2073743522443063 Energy: 0.3853739386223513 Energy: -0.5530204263292194 Energy: -1.745259559489018 Energy: -1.166829859454333 Energy: 0.3853739386218893 Energy: -1.5275380663571716 Energy: -1.7453294935085568 Energy: -0.16105838253764954 Energy: -1.8244529655780812 Energy: -2.2761851287466626 Energy: -0.9508004845194205 Energy: -0.1610305973155172 Energy: -1.7616062897125724 Energy: -2.199118887646986 Energy: -0.445795607451009 Energy: -1.3783834191675246 Energy: -2.117359343017803 Energy: -1.0731085303501269 Energy: -0.44864791878202626 Energy: -1.3770171042694317 Energy: -2.195562947178082 Energy: -1.129258008945048 Energy: -0.8219873334936644 Energy: -2.164624188569092 Energy: -1.2372095912839984 Energy: -1.1160511276967133 Energy: -0.8207720732463876 Energy: -2.149602652226288 Energy: -0.6850703206763779 Energy: -0.607364954627501 Energy: -2.521222238459543 Energy: -2.0581240811316976 Energy: -0.6850678177788501 Energy: -0.6073649496082124 Energy: -2.5335446123942917 Energy: 0.6133666502426962 Energy: -1.3166185594222282 Energy: -1.1074251088641887 Energy: -0.6914292573659107 Energy: 0.6133666502588243 Energy: -1.313230508565121 Energy: -1.0576175899039406 Energy: -1.9518325947455368 Energy: -2.7354711616107057 Energy: -2.318805783517037 Energy: -1.2774772997435644 Energy: -1.0538793273047578 Energy: -2.7040101747437015 Energy: -2.1937749522047563 Energy: 0.5927564043900427 Energy: -2.418929458032334 Energy: 0.1886156958144372 Energy: -0.7509474703851295 Energy: 0.5927564043734107 Energy: -2.7921571363307196 Energy: 0.1886156958102792 Energy: -1.2097448583893413 Energy: -1.6533632287795714 Energy: -2.144750108005134 Energy: -2.8230721581793445 Energy: -1.1935502286945152 Energy: -2.3830820801147223 Energy: -2.59075247620003 Energy: 0.6131065608870779 Energy: -0.6909013062800158 Energy: -1.0702330032122618 Energy: -1.334730919500515 Energy: 0.613106560897242 Energy: -0.6911269045313038 Energy: -1.131266303196724 Energy: -0.6849682286556114 Energy: -1.742386891961306 Energy: -0.7198041130676496 Energy: -2.434871067549956 Energy: -0.6849662509538422 Energy: -1.764607381345362 Energy: -0.7175939915358958 Energy: -0.5174163943128557 Energy: -1.2226433223370183 Energy: -2.1829702097578947 Energy: -0.8894109753472232 Energy: -0.5146000378009691 Energy: -1.4456401740412481 Energy: -0.7663527305586455 Energy: -0.4746441409367231 Energy: -1.1724272336359582 Energy: -2.2546793987231677 Energy: -1.4122345061293342 Energy: -0.4664304655252811 Energy: -1.2089328318789003 Energy: -2.228256181202133 Energy: -0.16334287329535938 Energy: -0.9517296931449166 Energy: -2.212242829341488 Energy: -0.06063897874325405 Energy: -0.1383330616549132 Energy: -0.9500270591471884 Energy: -2.2066751408179033 Energy: 0.3853739386209653 Energy: -1.6041937992935829 Energy: -2.1354214076612776 Energy: -0.9198529045121631 Energy: 0.38537393862050323 Energy: -0.5532973953410316 Energy: -2.4243430859440047 Energy: -0.16084315711946084 Energy: -1.684222505239178 Energy: -2.2265035862500704 Energy: -0.9490636343396845 Energy: -0.16097633683217472 Energy: -2.334046691296803 Energy: -2.1761438989592286 minimum gb energy = -2.8230721581793445 eV minimum distance = 2.2259404262935 Angstroms sigma value = 21 ======================================== theta = 46.82644889274107 ======================================== Energy: -0.9774047910635322 Energy: -0.7973324091681823 Energy: -1.6590297467178674 Energy: -0.7982847111924496 Energy: -0.9774047910730411 Energy: -0.7973324077582544 Energy: -1.5382563466051171 Energy: -0.8753508315121034 Energy: -1.7169715428953352 Energy: -1.3563019622338603 Energy: -1.4730518056848698 Energy: -0.8753508315636761 Energy: -1.7166720209338848 Energy: -1.3563019622327388 Energy: -1.0151097910973947 Energy: -1.0219591251740028 Energy: -1.2449548721738932 Energy: -0.9152896004950148 Energy: -1.0151097925185142 Energy: -1.0219591252177234 Energy: -1.2449548721705281 Energy: -1.422499810482227 Energy: -1.617127142380096 Energy: -1.2121802761247424 Energy: -1.1623625522687124 Energy: -1.42249981039142 Energy: -1.6170179800226812 Energy: -1.2121802761320335 Energy: -1.5792269577186993 Energy: -1.1204895522272573 Energy: -1.4719370313882403 Energy: -1.3712840180046386 Energy: -1.5792269577215032 Energy: -1.1204895522390352 Energy: -1.47193703138151 Energy: -1.3029815960645124 Energy: -1.2321736065796793 Energy: -1.1994792391072227 Energy: -1.3147067058648334 Energy: -1.3029815960645124 Energy: -1.2321736065824835 Energy: -1.200573013141446 Energy: -1.3679264771896273 Energy: -1.6214306294620995 Energy: -1.3313972379359378 Energy: -1.5641228775413825 Energy: -1.36787786655242 Energy: -1.621430629184045 Energy: -1.6293361109716151 Energy: -1.2713069211990646 Energy: -1.4991124172992856 Energy: -1.5708301517494319 Energy: -1.3886585242753675 Energy: -1.27239555315471 Energy: -1.4991123304816714 Energy: -1.5708301520465298 Energy: -1.2779672815095053 Energy: -1.170273637345932 Energy: -1.3380297876085039 Energy: -1.0176153812244786 Energy: -1.2779672815173573 Energy: -1.1702736373526366 Energy: -1.3380297880777319 Energy: -1.47856267745985 Energy: -1.034778158959097 Energy: -1.680185162797039 Energy: -1.3584960171508258 Energy: -1.478562681532621 Energy: -1.034778158949588 Energy: -1.6801851592002008 Energy: -1.3334627756274773 Energy: -1.0874498102624768 Energy: -1.1461444559628533 Energy: -1.399018710306699 Energy: -1.3334627756089947 Energy: -1.0874498164616115 Energy: -1.1461444559583667 Energy: -1.500273296012049 Energy: -1.4124362807794664 Energy: -1.4106795956716758 Energy: -1.3377155587498446 Energy: -1.5002732960098057 Energy: -1.4124362804352568 Energy: -1.4106795956694325 Energy: -1.0968045263810358 Energy: -1.7389483024437076 Energy: -0.9220094996269916 Energy: -1.2642391810119868 Energy: -1.0968045256354102 Energy: -1.738948302022687 Energy: -0.9220094996264308 Energy: -1.4992232755408739 Energy: -1.4001095510767263 Energy: -1.2512204700813327 Energy: -1.5309990944150802 Energy: -1.499223275564404 Energy: -1.400109551070557 Energy: -1.2512204700824543 Energy: -0.6851771150906322 Energy: -1.4047446660857557 Energy: -1.9525862379685364 Energy: -1.090330058283588 Energy: -0.6851771150900713 Energy: -1.404744806376339 Energy: -1.4374964552447667 Energy: -1.1228498415382997 Energy: -1.5826881054552548 Energy: -1.4141582336983953 Energy: -1.3792879974551446 Energy: -1.1228498407613174 Energy: -1.5823774054660944 Energy: -1.4141582337011998 Energy: -1.3361810993337866 Energy: -1.169204372825205 Energy: -1.3384798524406143 Energy: -1.0433106041261124 Energy: -1.3361810993371515 Energy: -1.1692043728240833 Energy: -1.3384799048776153 Energy: -1.5439092888436878 Energy: -1.5054236404557921 Energy: -1.35544748568904 Energy: -1.342828160611614 Energy: -1.543909288845931 Energy: -1.5054236404557921 Energy: -1.355447485685114 Energy: -1.0005221090848653 Energy: -1.2658913526384798 Energy: -1.2658428971699784 Energy: -1.5384218465813537 Energy: -1.0005221091201735 Energy: -1.2658913526373583 Energy: -1.265842927697547 Energy: -1.4572664409262466 Energy: -1.0340102367939943 Energy: -0.7254644289758844 Energy: -1.1586144759157244 Energy: -1.457266440924003 Energy: -1.040078924564414 Energy: -0.7254644289725193 Energy: -1.1247386923808673 Energy: -1.510585759258824 Energy: -1.267187611318727 Energy: -1.5521782990736792 Energy: -1.1247386923326597 Energy: -1.5105857588064213 Energy: -1.2671876113052665 Energy: -1.5761939258560878 Energy: -1.3621585923670858 Energy: -1.3459924955783225 Energy: -1.500134610494233 Energy: -1.5761939259379207 Energy: -1.3621584829448896 Energy: -1.3459924955844917 Energy: -1.3361802662621365 Energy: -1.0466234259248843 Energy: -1.104323163877398 Energy: -1.1712145909446696 Energy: -1.3361802662778401 Energy: -1.0466234259276885 Energy: -1.1043231638779587 Energy: -1.1569040424590042 Energy: -1.3860093102068618 Energy: -1.3759488606584624 Energy: -1.5946439334570046 Energy: -1.156904042608114 Energy: -1.3861968500410315 Energy: -1.3759488605889427 Energy: -0.6507480703277273 Energy: -1.1533960151026894 Energy: -1.2062879006960867 Energy: -1.074379302400845 Energy: -0.6507480703310669 Energy: -1.1533960154082001 Energy: -1.214730058465008 minimum gb energy = -1.9525862379685364 eV minimum distance = 2.22072994870139 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: -4.905951087213131 Energy: -4.130655909157285 Energy: -4.470798994495182 Energy: -4.151427517608933 Energy: -4.7628961108324654 Energy: -4.1273764825159995 Energy: -4.473015449093813 Energy: -3.8894605605895087 Energy: -4.673585651539852 Energy: -4.377679585861372 Energy: -3.8304452227470147 Energy: -3.8894594235039754 Energy: -4.717626783780383 Energy: -4.013158538191902 Energy: -4.111371647251106 Energy: -4.376496824697729 Energy: -4.977123442780163 Energy: -5.355296557722533 Energy: -4.110898887291467 Energy: -3.9992842185025057 Energy: -4.909581096751534 Energy: -4.935868679598928 Energy: -4.545235882734334 Energy: -4.216847212682418 Energy: -4.111888863630152 Energy: -4.9347863082928844 Energy: -4.50059202758567 Energy: -4.214271895026073 Energy: -4.711075494334537 Energy: -4.19040906964848 Energy: -4.537489818961694 Energy: -4.2053659529416665 Energy: -4.676827809540022 Energy: -4.195547248825968 Energy: -4.323139210457561 Energy: -4.447694281034839 Energy: -4.560677109855463 Energy: -3.9542869664665483 Energy: -4.836054934806656 Energy: -4.389734051694649 Energy: -4.696194081712999 Energy: -3.9492799914531087 Energy: -4.3342906195763415 Energy: -4.6597135569507735 Energy: -3.9999191143473545 Energy: -5.016164415351485 Energy: -4.512527237847064 Energy: -4.354032208936433 Energy: -4.025142550507265 Energy: -4.7121299637761425 Energy: -4.781297405861323 Energy: -3.5099063704698947 Energy: -5.531888363142876 Energy: -4.699893823100363 Energy: -5.481853908360495 Energy: -3.569220800138085 Energy: -4.1352484805521765 Energy: -4.488992231894331 Energy: -3.7848308671752866 Energy: -4.857718324652838 Energy: -4.139290694846224 Energy: -4.561445614363764 Energy: -3.7834349167758843 Energy: -4.970651815232392 Energy: -4.846767269899026 Energy: -3.886198182891067 Energy: -4.3699361656826365 Energy: -4.969905423471162 Energy: -4.9299846592898 Energy: -3.927128347925422 Energy: -4.226369919923761 Energy: -4.936461105104797 Energy: -3.1399449852000596 Energy: -4.44578308266224 Energy: -4.205962579139233 Energy: -4.936061620516706 Energy: -3.1399440361661397 Energy: -5.233483613840323 Energy: -3.7270736245689493 Energy: -4.408931650140189 Energy: -5.450612809705292 Energy: -4.572463741083327 Energy: -3.722323579480045 Energy: -4.234850977174587 Energy: -4.702801346869707 Energy: -4.390665961399728 Energy: -5.00207914255834 Energy: -4.9933397153055585 Energy: -4.719872252154273 Energy: -4.396767558050482 Energy: -5.00467466687498 Energy: -4.30562045320439 Energy: -4.405221096199939 Energy: -4.216434989734133 Energy: -4.731496547560753 Energy: -4.305617007447518 Energy: -4.406909811717027 Energy: -3.8878605097481835 Energy: -4.463379768227492 Energy: -4.172335624949625 Energy: -4.453936058999779 Energy: -3.788788072223643 Energy: -4.505650081451954 Energy: -4.010783449523677 Energy: -4.521370842377995 Energy: -4.295218294694298 Energy: -3.6052411016625356 Energy: -4.5913867892934555 Energy: -4.043478701241119 Energy: -4.295225939697098 Energy: -3.528669056416473 Energy: -4.592023040491116 Energy: -3.7322961618422172 Energy: -3.9841924154886246 Energy: -4.386909303120339 Energy: -3.545213065505672 Energy: -3.732954066854082 Energy: -3.9840670346253906 Energy: -4.469694414359664 Energy: -4.6245360870458 Energy: -4.641599722526818 Energy: -4.256129451750469 Energy: -5.386405977553168 Energy: -4.673805783343568 Energy: -4.610569869546897 Energy: -4.191301729394103 Energy: -3.931016894147184 Energy: -4.3986690870905125 Energy: -4.267756950416948 Energy: -4.9018430122629315 Energy: -3.9320842187429044 Energy: -4.4089440126115935 Energy: -4.280973305606107 Energy: -4.694424567269558 Energy: -4.06193832805788 Energy: -4.4227536939652445 Energy: -4.451399580542202 Energy: -4.692978206361245 Energy: -4.059251879517532 Energy: -4.421229598946727 Energy: -4.457087779192587 Energy: -3.960915499877098 Energy: -4.165922629682904 Energy: -5.411538650698663 Energy: -4.457087779095554 Energy: -3.9609169932077744 Energy: -4.164492151446896 Energy: -4.912756175304939 Energy: -5.270538474990496 Energy: -5.239956319524829 Energy: -3.448688064440966 Energy: -4.929248088457246 Energy: -5.251765596898568 Energy: -5.248488490583433 Energy: -4.96385532757365 Energy: -3.8744993371645458 Energy: -4.845206127299864 Energy: -4.748074071320153 Energy: -4.931285736715967 Energy: -3.874490339044569 Energy: -4.907121571839961 Energy: -5.118717849789663 Energy: -4.14459553158772 Energy: -3.692300082797468 Energy: -3.413255218905185 Energy: -5.118674145818412 Energy: -4.144453726624369 Energy: -3.6891519272089743 Energy: -4.205395046920634 Energy: -4.035748214196522 Energy: -4.378834921684874 Energy: -5.362517034588022 Energy: -4.312322752837855 Energy: -4.035808588713819 Energy: -4.3667034557593025 Energy: -4.323313495051975 Energy: -3.7652215708554344 Energy: -4.632453066704883 Energy: -3.424465486526641 Energy: -4.303917442519393 Energy: -3.7648073730595417 Energy: -4.631513468459431 Energy: -4.543083751402868 Energy: -4.578802629031877 Energy: -4.114550579311645 Energy: -3.8738541453640534 Energy: -4.536865393881417 Energy: -4.592308787688349 Energy: -4.208292584088931 Energy: -4.070378136184235 Energy: -4.297688489702619 Energy: -4.323414080559379 Energy: -3.872762778049603 Energy: -4.5489110890320745 Energy: -4.294875393424855 Energy: -3.909070205732962 Energy: -3.8093542744934394 Energy: -4.947112549106134 Energy: -4.012364056821463 Energy: -4.862651148458314 Energy: -3.9283710541456176 Energy: -4.953007869811825 Energy: -3.997071694277452 Energy: -4.482209391517319 Energy: -3.525793560495799 Energy: -4.1227856897626625 Energy: -4.408678343953331 Energy: -4.482634998961162 Energy: -3.578556534565388 Energy: -4.116747505951954 Energy: -5.158499132715365 Energy: -4.705727281160263 Energy: -4.772763433942925 Energy: -4.591725734255015 Energy: -5.239170839072113 Energy: -4.71789928479171 Energy: -5.157768796547853 Energy: -4.859204710201627 Energy: -3.4722049717584875 Energy: -4.046662614458361 Energy: -4.09195714599805 Energy: -4.927170172266813 Energy: -3.4722084541401186 Energy: -4.046530192553708 Energy: -4.692099241933743 Energy: -3.64267836573223 Energy: -4.4164374128283885 Energy: -3.632885606199638 Energy: -4.683852923901587 Energy: -3.63681667182686 Energy: -4.418874873162055 Energy: -4.326689959534898 Energy: -4.445411350237163 Energy: -3.7539725981169427 Energy: -4.616085010643077 Energy: -4.3613137945470175 Energy: -4.446205594070414 Energy: -3.7537681479256473 Energy: -4.927899940385517 Energy: -4.949812305382874 Energy: -3.8685496848847936 Energy: -3.6632778875503846 Energy: -4.909629042570726 Energy: -5.006471577019291 Energy: -3.517208617617079 Energy: -4.348469502822576 Energy: -4.325801117888065 Energy: -3.9334081766479847 Energy: -4.709141092151471 Energy: -4.319223784640402 Energy: -4.321074626001542 Energy: -3.924313275680437 Energy: -5.05861787833453 Energy: -4.2335308544841785 Energy: -4.4590674232235035 Energy: -4.808931018675166 Energy: -5.014210188859502 Energy: -4.200350928642128 Energy: -4.462799634498418 Energy: -4.659228118733328 Energy: -5.571197260143734 Energy: -4.962955025668957 Energy: -4.4670478278384245 Energy: -4.659228173876998 Energy: -5.511614556584148 Energy: -4.97084536828409 Energy: -4.771993462084578 Energy: -4.505490164724412 Energy: -4.390286202030746 Energy: -4.688088867551711 Energy: -4.765846836553924 Energy: -4.414910421837802 Energy: -4.379640277190614 Energy: -4.19069333551786 Energy: -4.17054252466105 Energy: -5.119738481541046 Energy: -4.461085698141415 Energy: -4.200335201621413 Energy: -4.170934637899618 Energy: -5.118945831770674 Energy: -4.277781742766312 Energy: -4.9501098891250725 Energy: -4.260692616555629 Energy: -4.816415636734536 Energy: -4.288894758930361 Energy: -4.950101762324769 Energy: -4.255688427505669 Energy: -3.7351047763057754 Energy: -5.07759616708021 Energy: -3.9285345431159047 Energy: -4.9120960189861895 Energy: -3.735091677635228 Energy: -5.085649613316522 Energy: -3.9232496648816144 Energy: -5.113358612101993 Energy: -4.754028548805554 Energy: -3.7758123930768717 Energy: -4.889979611520994 Energy: -5.116253525031547 Energy: -4.754028463738854 Energy: -3.7744855404913746 Energy: -3.696046282476738 Energy: -4.095283783589911 Energy: -4.329430545287056 Energy: -4.378675780158179 Energy: -3.6960468506549615 Energy: -4.087043296454941 Energy: -4.329414180901704 Energy: -4.169463696642095 Energy: -4.972418247760705 Energy: -5.065473132761779 Energy: -4.35607964193421 Energy: -4.170339013734495 Energy: -4.9535248205436115 Energy: -5.0654955395425985 minimum gb energy = -5.571197260143734 eV minimum distance = 2.28556250429785 Angstroms sigma value = 365 ======================================== theta = 59.99999999999999 ======================================== Energy: -0.806329863465716 Energy: -1.421635168008354 Energy: -1.905758891529209 Energy: -1.4216351334539055 Energy: -0.8063298634678332 Energy: -1.421635163234146 Energy: -2.3871615239852426 Energy: -0.8063298634650102 Energy: -1.4216351712920132 Energy: -1.4921167367761514 Energy: -1.421635136628948 Energy: -0.8063298634664217 Energy: -1.421635154113911 Energy: -1.4921167205157762 Energy: -0.8063298634635987 Energy: -1.42163515769176 Energy: -2.46984501182676 Energy: -1.4216351411386385 Energy: -0.806329863465716 Energy: -1.421635136512568 Energy: -1.024599545726425 Energy: -0.8063298634650102 Energy: -1.4216351469342823 Energy: -2.7038867327367453 Energy: -1.4216351406434462 Energy: -0.8063298634671274 Energy: -1.4216351424711373 Energy: -2.325844367785346 Energy: -0.8063298634635987 Energy: -1.4216351519913244 Energy: -0.9562686211035959 Energy: -1.4216351480008524 Energy: -0.806329863465716 Energy: -1.4216351339025521 Energy: -1.9123865446740762 Energy: -0.8063298634650102 Energy: -1.4216351701541974 Energy: -1.609284174529177 Energy: -1.4216351309581847 Energy: -0.8063298634650102 Energy: -1.4216351360018502 Energy: -1.13949796006129 Energy: -0.8063298634643045 Energy: -1.4216351586059583 Energy: -2.1042215770667254 Energy: -1.4216351341713036 Energy: -0.8063298634664217 Energy: -1.4216351379515988 Energy: -2.325577720387447 Energy: -0.8063298634635987 Energy: -1.421635142222852 Energy: -2.2202717362399356 Energy: -1.421635153160192 Energy: -0.8063298634664217 Energy: -1.421635156723221 Energy: -1.1394979600605843 Energy: -0.8063298634643045 Energy: -1.4216351366430622 Energy: -1.4921167345576507 Energy: -1.4216351369682398 Energy: -0.8063298634635987 Energy: -1.421635149693815 Energy: -2.3871622594236603 Energy: -0.8063298634643045 Energy: -1.4216351236543812 Energy: -2.250847796607688 Energy: -1.4216351301927974 Energy: -0.8063298634664217 Energy: -1.421635145352022 Energy: -2.2508477951467802 Energy: -0.8063298634628931 Energy: -1.4216351434241505 Energy: -1.913089135007993 Energy: -1.421635145289245 Energy: -0.8063298634650102 Energy: -1.4216351331230823 Energy: -1.9122429363327214 Energy: -0.8063298634643045 Energy: -1.4216351420986766 Energy: -1.4921167358147016 Energy: -1.4216351682439368 Energy: -0.8063298634635987 Energy: -1.4216351495174806 Energy: -1.492116731798792 Energy: -0.8063298634650102 Energy: -1.4216351385363857 Energy: -2.2960160777951275 Energy: -1.4216351539904737 Energy: -0.8063298634671274 Energy: -1.4216351600365207 Energy: -1.4921167371204154 Energy: -0.8063298634628931 Energy: -1.4216351403605803 Energy: -1.4921167330262024 Energy: -1.4216351355405006 Energy: -0.806329863465716 Energy: -1.4216351470104363 Energy: -1.4921167340462274 Energy: -0.8063298634635987 Energy: -1.4216351411054697 Energy: -1.4921167318241977 Energy: -1.4216351400163163 Energy: -0.8063298634643045 Energy: -1.4216351434580254 Energy: -1.4921167299068798 Energy: -0.8063298634643045 Energy: -1.42163515440454 Energy: -1.4921167330177336 Energy: -1.4216351324748129 Energy: -0.8063298634664217 Energy: -1.4216351405665546 Energy: -1.492116734422922 Energy: -0.8063298634628931 Energy: -1.4216351505057478 Energy: -1.4921167351523175 Energy: -1.421635142689815 Energy: -0.8063298634650102 Energy: -1.4216351326977248 Energy: -1.4921167358069387 Energy: -0.8063298634635987 Energy: -1.4216351503491418 Energy: -1.4921167338148467 Energy: -1.42163517012244 Energy: -0.8063298634643045 Energy: -1.4216351555966964 Energy: -1.4921167350980094 Energy: -0.8063298634650102 Energy: -1.4216351556926108 Energy: -1.4921167348814488 Energy: -1.4216351344337363 Energy: -0.8063298634664217 Energy: -1.4216351580218773 Energy: -1.492116737111241 Energy: -0.8063298634628931 Energy: -1.4216351395740212 Energy: -1.4921167325789673 Energy: -1.421635146238024 Energy: -0.8063298634650102 Energy: -1.421635156321152 Energy: -1.4921167354930207 minimum gb energy = -2.7038867327367453 eV minimum distance = 2.34399283691915 Angstroms sigma value = 23