Model name: model_name=SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 a1: a1=[1, -1, 0] a2: a2=[1, 1, -2] a3: a3=[1, 1, 1] Species: species=Mo Lattice type: short_name=bcc Lattice constant (meters) and cohesive energy (J): a=2.459976688027382 cohesive_energy=12.679847835460636 mass=95.95 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: 0.0648726819097598 Energy: 0.47702404818252614 Energy: 0.0648726819097598 Energy: 0.47700160598012126 Energy: 0.0648726819097598 Energy: 0.47701464146309724 Energy: 0.06487268191516656 Energy: 0.0688666520522726 Energy: 2.9750183498649956 Energy: 0.0688666520522726 Energy: 2.9750183498649956 Energy: 0.0688666520522726 Energy: 2.9750183498649956 Energy: 0.0688666520522726 Energy: 1.6060324224145517 Energy: 2.384034529541917 Energy: 1.6060324224145517 Energy: 2.384035982059087 Energy: 1.606032422409145 Energy: 2.3839958390713916 Energy: 1.6060324224145517 Energy: 0.0688666520522726 Energy: 2.9750183498704024 Energy: 0.0688666520522726 Energy: 2.9750183498704024 Energy: 0.0688666520522726 Energy: 2.9750183498704024 Energy: 0.0688666520522726 Energy: 0.06487268191516656 Energy: 0.4769956957635007 Energy: 0.0648726819097598 Energy: 0.47698052020532755 Energy: 0.06487268191516656 Energy: 0.47703025439542446 Energy: 0.06487268191516656 Energy: 0.0688666520522726 Energy: 2.9750183498649956 Energy: 0.0688666520522726 Energy: 2.9750183498649956 Energy: 0.0688666520522726 Energy: 2.9750183498704024 Energy: 0.0688666520522726 minimum gb energy = 0.0648726819097598 eV minimum distance = 2.12647624546607 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: 4.066200898132444 Energy: 3.7390622570665077 Energy: 4.06620089815214 Energy: 3.739062239761559 Energy: 4.066200898211469 Energy: 3.7390622617212737 Energy: 4.066200898125719 Energy: 3.7577086381148197 Energy: 3.6783455379214485 Energy: 3.757703734204428 Energy: 3.6783432762327744 Energy: 3.7577030132941327 Energy: 3.678343227671791 Energy: 3.757703045586855 Energy: 3.601764142074034 Energy: 3.600748433363941 Energy: 3.6017641421069406 Energy: 3.600748831162541 Energy: 3.601764142919045 Energy: 3.6007484805978396 Energy: 3.601764143731149 Energy: 3.5920297660694773 Energy: 3.804202973746643 Energy: 3.592029766056267 Energy: 3.8042029699635496 Energy: 3.5920297660694773 Energy: 3.804202960277631 Energy: 3.592029766075963 Energy: 3.6713609757285433 Energy: 3.4303796831912012 Energy: 3.6713609753389447 Energy: 3.428624806912991 Energy: 3.6713609897060513 Energy: 3.4303886445625684 Energy: 3.6713609755042 Energy: 3.6537621412541266 Energy: 3.675841757682498 Energy: 3.6565862864487952 Energy: 3.675386694939856 Energy: 3.640335684373476 Energy: 3.6756525917336647 Energy: 3.6565206489316324 Energy: 0.07920829466518063 Energy: 3.998749778739653 Energy: 0.08012949710456957 Energy: 3.99874977868681 Energy: 0.07971440986209319 Energy: 3.9987497786075448 Energy: 0.0794820018090427 Energy: 3.707794960463654 Energy: 3.6415645714243476 Energy: 3.707785618889033 Energy: 3.641564572025079 Energy: 3.7077900557080112 Energy: 3.6415645721571868 Energy: 3.7077845503192113 Energy: 3.7404196393743208 Energy: 3.812254156657963 Energy: 3.740419639453586 Energy: 3.812254156598394 Energy: 3.7404196395064293 Energy: 3.812254156598394 Energy: 3.7404196394271643 Energy: 3.6475167268628574 Energy: 3.601986693955489 Energy: 3.6475167269618183 Energy: 3.601986693955489 Energy: 3.6475167269221855 Energy: 3.6019866939355527 Energy: 3.6475167268431608 Energy: 3.7416568613382077 Energy: 3.5629932485879987 Energy: 3.7416568613317227 Energy: 3.5629932484955233 Energy: 3.7416568613317227 Energy: 3.562993248515219 Energy: 3.7416568613249974 Energy: 1.5979013025637914 Energy: 3.4494771264659776 Energy: 1.5977671340438357 Energy: 3.449477126234908 Energy: 1.597832967852606 Energy: 3.4494771264328303 Energy: 1.597946706917061 Energy: 3.734872919233188 Energy: 3.8747012808291634 Energy: 3.7348729202300026 Energy: 3.874701280749898 Energy: 3.7348729189293395 Energy: 3.8747012807895302 Energy: 3.7348729188368637 Energy: 3.8587653843258165 Energy: 3.882100630937335 Energy: 3.8587653842993945 Energy: 3.8821006309308497 Energy: 3.858765384206919 Energy: 3.8821006309308497 Energy: 3.8587653842465515 Energy: 3.591909820024682 Energy: 3.5860436186708586 Energy: 3.5919098200049864 Energy: 3.586043618651163 Energy: 3.591909819991776 Energy: 3.5860436186643736 Energy: 3.5919098199982606 Energy: 3.5769557154482237 Energy: 3.4373863875092434 Energy: 3.5769269147896363 Energy: 3.437386381117858 Energy: 3.573542005645455 Energy: 3.4373864225351607 Energy: 3.5769619988187005 Energy: 3.7706987444881714 Energy: 3.695827437103938 Energy: 3.7706733735411535 Energy: 3.695827451378569 Energy: 3.770713962800247 Energy: 3.6958274410258647 Energy: 3.772424253424715 Energy: 3.947621098403218 Energy: 3.6334394110793182 Energy: 3.947621098205056 Energy: 3.633439347636007 Energy: 3.947621098403218 Energy: 3.6334393442160913 Energy: 3.947621098317228 Energy: 4.011745865192792 Energy: 3.630396547725081 Energy: 4.011745865206002 Energy: 3.6303965475665514 Energy: 4.011745865179581 Energy: 3.630396547586247 Energy: 4.011745865232424 Energy: 3.941448666523891 Energy: 3.453913188846858 Energy: 3.941448666504195 Energy: 3.4539131888600685 Energy: 3.941448666504195 Energy: 3.45391318888649 Energy: 3.941448666523891 Energy: 3.7552954560351455 Energy: 3.5769064040843457 Energy: 3.7552954560418708 Energy: 3.5769064040843457 Energy: 3.7552954560351455 Energy: 3.576906404097557 Energy: 3.7552954560351455 Energy: 3.681378824094833 Energy: 3.6389251616543605 Energy: 3.681378824088348 Energy: 3.638925161661086 Energy: 3.681378824088348 Energy: 3.6389251616675713 Energy: 3.681378824101558 Energy: 3.656281783748119 Energy: 3.7493872448549337 Energy: 3.6562819252720686 Energy: 3.7493872447031293 Energy: 3.65638926095937 Energy: 3.7493872444984824 Energy: 3.656402812438965 Energy: 3.7721174184745543 Energy: 3.6776288909544705 Energy: 3.7721174231886483 Energy: 3.6776288909544705 Energy: 3.7721174285498322 Energy: 3.677628890980892 Energy: 3.7721174217426663 Energy: 4.0374759112168155 Energy: 4.030281312202514 Energy: 4.0375566378823695 Energy: 4.030281312176093 Energy: 4.037592545291909 Energy: 4.030281312182819 Energy: 4.037552406862452 Energy: 1.4384309725563627 Energy: 1.9555632703208736 Energy: 1.4385151298507948 Energy: 1.9555611897246603 Energy: 1.4384826484023978 Energy: 1.955444274972166 Energy: 1.4379344015435644 Energy: 3.671238563971304 Energy: 1.4683437481865074 Energy: 3.671238570514254 Energy: 1.4655187744481022 Energy: 3.671238752940525 Energy: 1.4652519773151376 Energy: 3.6712390150320107 Energy: 3.8698461064929655 Energy: 3.6470885110185303 Energy: 3.8698461361778755 Energy: 3.6470885106025106 Energy: 3.8698470132628993 Energy: 3.647088510437495 Energy: 3.8698481191563565 Energy: 3.630208755861939 Energy: 3.657105892646015 Energy: 3.6302087549708104 Energy: 3.6571059072374648 Energy: 3.630208755221575 Energy: 3.657105893669251 Energy: 3.6302087551291 Energy: 3.684518664710533 Energy: 4.08010633402253 Energy: 3.6845186647499255 Energy: 4.080106616594842 Energy: 3.6845186647302293 Energy: 4.080107084445755 Energy: 3.684518664710533 Energy: 3.4036534511918908 Energy: 3.8062292197838317 Energy: 3.4038987538450725 Energy: 3.803964863202282 Energy: 3.4038849213248987 Energy: 3.8038460132859995 Energy: 3.4035766114851107 Energy: 3.715677532052301 Energy: 3.6300401215709663 Energy: 3.7156775320590265 Energy: 3.630040121597388 Energy: 3.7156775320590265 Energy: 3.6300401216038733 Energy: 3.715677532065512 Energy: 3.5722681925174715 Energy: 3.6090471226077687 Energy: 3.5722681922006525 Energy: 3.609047122726426 Energy: 3.57226819216102 Energy: 3.609047122726426 Energy: 3.572268192471354 Energy: 3.597424068021426 Energy: 3.1875797164776776 Energy: 3.597424068008215 Energy: 3.1876640305677455 Energy: 3.597424068061058 Energy: 3.1877207450080505 Energy: 3.597424068027911 Energy: 3.5649733919436852 Energy: 3.4913835424948605 Energy: 3.564994849495676 Energy: 3.491383393232744 Energy: 3.564909234825055 Energy: 3.4913833990956977 Energy: 3.5649954868781593 Energy: 3.7659636569263895 Energy: 4.008814506565497 Energy: 3.766045613776942 Energy: 4.008814506572223 Energy: 3.7660452504431596 Energy: 4.008814506552286 Energy: 3.766040119698269 Energy: -0.22547390042671908 Energy: 3.7864842461849686 Energy: -0.227812784589938 Energy: 3.786444419913533 Energy: -0.22561277346236144 Energy: 3.7864707721720707 Energy: -0.22927393203097093 Energy: 3.879128727728915 Energy: 3.7515178623213687 Energy: 3.879128727728915 Energy: 3.7515178623081575 Energy: 3.8791287277421262 Energy: 3.75151786267782 Energy: 3.8791287277421262 Energy: 3.697888262608622 Energy: 3.5966896649921507 Energy: 3.697888262483239 Energy: 3.5966897020585358 Energy: 3.697888262542567 Energy: 3.596689640503649 Energy: 3.6978882625161456 Energy: 3.6122744888290286 Energy: 3.537234553158492 Energy: 3.612274488835754 Energy: 3.5372345531981244 Energy: 3.612274488848965 Energy: 3.537234553211095 Energy: 3.6122744888093323 Energy: 1.5802113899869774 Energy: 3.5756161227470935 Energy: 1.5803918906321879 Energy: 3.5756071208168847 Energy: 1.580197251019693 Energy: 3.575564880254007 Energy: 1.579553829321535 Energy: 1.4643934735137667 Energy: 3.4247785930076606 Energy: 1.4641484273862404 Energy: 3.4247785916409432 Energy: 1.4643453556585808 Energy: 3.424778591449507 Energy: 1.464240227156272 Energy: 3.7777336926638814 Energy: 3.686952070745211 Energy: 3.7777336926835776 Energy: 3.686952072402566 Energy: 3.7777336926571556 Energy: 3.6869520711415347 Energy: 3.7777336926770917 Energy: 3.6340767344975293 Energy: 3.6016134046938766 Energy: 3.634076738617378 Energy: 3.601613404858891 Energy: 3.634076734167259 Energy: 3.6016134064698884 Energy: 3.63407673376445 Energy: 3.594423548056938 Energy: 3.6165712059714736 Energy: 3.5944235480502122 Energy: 3.6165712061893323 Energy: 3.594423548070149 Energy: 3.6165712065457836 Energy: 3.594423548056938 Energy: 3.5402980012777707 Energy: 3.5557212343073807 Energy: 3.5402980435996527 Energy: 3.5557212352977103 Energy: 3.540298006619258 Energy: 3.555721234162062 Energy: 3.540297998590694 Energy: 3.717916013039753 Energy: -0.4217258313811741 Energy: 3.7179160130001203 Energy: -0.4215903558498876 Energy: 3.7179160131785864 Energy: -0.4260539825046484 Energy: 3.7179160129604885 minimum gb energy = -0.4260539825046484 eV minimum distance = 2.04738238087728 Angstroms sigma value = 401 ======================================== theta = 27.79577249602797 ======================================== Energy: 4.050179485695547 Energy: 3.8814103315072526 Energy: 4.0479805941569 Energy: 3.8813944101995608 Energy: 4.050139960509612 Energy: 3.879699564427822 Energy: 4.050191911213664 Energy: 3.5160933519986983 Energy: 3.966813336682879 Energy: 3.516093352006196 Energy: 3.966813336675381 Energy: 3.516093352021191 Energy: 3.966813336690377 Energy: 3.5160933521036672 Energy: 3.869847248942439 Energy: 3.831005235838047 Energy: 3.869847248949937 Energy: 3.8310052358155535 Energy: 3.869847248957435 Energy: 3.831005235838047 Energy: 3.869847248957435 Energy: 3.341553946700831 Energy: 3.9471821554045863 Energy: 3.3415539467083284 Energy: 3.947182155412084 Energy: 3.341553946693333 Energy: 3.947182155419582 Energy: 3.3415539467083284 Energy: 3.44593174683085 Energy: 4.116252664131041 Energy: 3.445889040736428 Energy: 4.116252664138539 Energy: 3.445921092942407 Energy: 4.116252664146037 Energy: 3.445920746749478 Energy: 3.5593654004765396 Energy: 3.9841841296229457 Energy: 3.559365129131054 Energy: 3.9841841296529372 Energy: 3.5593650949337796 Energy: 3.984184129645439 Energy: 3.5593651048563917 Energy: -0.9573459384014977 Energy: 3.971858758112313 Energy: -0.9576192405264379 Energy: 3.9718587581348066 Energy: -0.9577387599850844 Energy: 3.9718587581573 Energy: -0.9578890665273531 Energy: 3.7355198407864796 Energy: 4.114178044546331 Energy: 3.7355198407939776 Energy: 4.114178044546331 Energy: 3.7355198407864796 Energy: 4.114178044553829 Energy: 3.7355198407864796 Energy: 3.877815309926139 Energy: 4.270708540592063 Energy: 3.877815309926139 Energy: 4.270708540584565 Energy: 3.877815309926139 Energy: 4.270708540584565 Energy: 3.8778153099336365 Energy: 3.6296758457568856 Energy: 3.918559608739771 Energy: 3.6296758457568856 Energy: 3.9185596087622647 Energy: 3.629675845771881 Energy: 3.9185596087547667 Energy: 3.6296758457568856 Energy: 3.529036144807908 Energy: -1.8994654563160436 Energy: 3.529036144807908 Energy: -1.8996159303902374 Energy: 3.5290361448005463 Energy: -1.8996157439797612 Energy: 3.529036144807908 Energy: 3.5807657467075864 Energy: 3.4899212006205 Energy: 3.5807657449839065 Energy: 3.4898291252914215 Energy: 3.5807657442119036 Energy: 3.4898426081470495 Energy: 3.580765744639143 Energy: 3.5210351294045736 Energy: 3.6321110553742626 Energy: 3.521035129397076 Energy: 3.632111381811668 Energy: 3.5210351294045736 Energy: 3.6321135581438355 Energy: 3.521035129397076 Energy: 4.575367228393935 Energy: 3.826303221346941 Energy: 4.57536722837894 Energy: 3.8263032213694346 Energy: 4.575367228371441 Energy: 3.8263032213544386 Energy: 4.57536722837894 Energy: 3.5529382328752246 Energy: 3.9678081298002987 Energy: 3.5529382328827226 Energy: 3.9678081298002987 Energy: 3.5529382328827226 Energy: 3.9678081298002987 Energy: 3.5529382328827226 Energy: 3.7891868765644965 Energy: 3.897072397193829 Energy: 3.7891868765569985 Energy: 3.8970723972013266 Energy: 3.7891868765644965 Energy: 3.897072397193829 Energy: 3.7891868765719945 Energy: 3.341553946693333 Energy: 2.480942052160576 Energy: 3.3415539467083284 Energy: 2.480942052175572 Energy: 3.341553946700831 Energy: 2.480942052168074 Energy: 3.3415539467083284 Energy: 3.445892127581654 Energy: 4.1101198807537775 Energy: 3.4458866966251804 Energy: 4.1101198807537775 Energy: 3.4457756435709648 Energy: 4.1101198807687735 Energy: 3.4459176783408405 Energy: 3.559365734221182 Energy: 3.9841841296304437 Energy: 3.5593651192307996 Energy: 3.984184129645439 Energy: 3.5593651668283104 Energy: 3.984184129667933 Energy: 3.559365167495344 Energy: -0.9578709944663673 Energy: 3.9718587581423046 Energy: -0.9582340748219564 Energy: 3.9718587581573 Energy: -0.9576741864555176 Energy: 3.971858758149802 Energy: -0.9579071538247231 Energy: 3.6750315800602062 Energy: 4.113944860376493 Energy: 3.6750315800827 Energy: 4.113944860368995 Energy: 3.6750315800677043 Energy: 4.113944860383991 Energy: 3.6750315800677043 Energy: 3.869378523167349 Energy: 4.270584549404142 Energy: 3.869378523174847 Energy: 4.270584549404142 Energy: 3.869378523174847 Energy: 4.270584549411639 Energy: 3.869378523167349 Energy: 3.7423260283024007 Energy: 3.9185596087547667 Energy: 3.742326028279907 Energy: 3.9185596087547667 Energy: 3.7423260282649116 Energy: 3.9185596087622647 Energy: 3.742326028279907 Energy: 3.5312524672541357 Energy: -1.8995555433797673 Energy: 3.5312524672466377 Energy: -1.899507372273919 Energy: 3.5312524672391397 Energy: -1.8995419516890861 Energy: 3.5312524672466377 Energy: 3.5807657444368384 Energy: 3.4898629609384564 Energy: 3.580765743732316 Energy: 3.4900753507116344 Energy: 3.580765744421843 Energy: 3.4901128449359593 Energy: 3.580765744077079 Energy: 3.525783112181888 Energy: 3.6319972446628346 Energy: 3.5260225612874856 Energy: 3.6321183591509616 Energy: 3.52621699015033 Energy: 3.632002616495197 Energy: 3.5257775462571943 Energy: 4.050109398635219 Energy: 3.881384602341715 Energy: 4.050194328126407 Energy: 3.8813872910420404 Energy: 4.0501982255081055 Energy: 3.8797237678502605 Energy: 4.050214120884663 Energy: 3.5160933521111652 Energy: 3.9668133366678835 Energy: 3.5160933519837023 Energy: 3.966813336675381 Energy: 3.5160933520811737 Energy: 3.966813336675381 Energy: 3.5160933520436846 Energy: 3.869847248949937 Energy: 3.831005235838047 Energy: 3.869847248957435 Energy: 3.8310052358155535 Energy: 3.8698472489649327 Energy: 3.8310052358305495 Energy: 3.869847248957435 Energy: 3.3415539466783373 Energy: 3.9471821554045863 Energy: 3.3415539467233244 Energy: 3.947182155419582 Energy: 3.341553946693333 Energy: 3.947182155419582 Energy: 3.3415539467083284 Energy: 3.4458209700535014 Energy: 4.116252664131041 Energy: 3.445919280160481 Energy: 4.116252664138539 Energy: 3.445779025998712 Energy: 4.116252664146037 Energy: 3.4458740866377027 Energy: 3.5593652749963303 Energy: 3.9841841296229457 Energy: 3.559365098178835 Energy: 3.9841841296304437 Energy: 3.559365121359225 Energy: 3.9841841296379417 Energy: 3.5593651057932103 Energy: -0.9581811192719347 Energy: 3.9718587581573 Energy: -0.9580996749204216 Energy: 3.9718587581348066 Energy: -0.9580685669526864 Energy: 3.971858758149802 Energy: -0.9591430696195901 Energy: 3.735519840778982 Energy: 4.114178044546331 Energy: 3.7355198407864796 Energy: 4.114178044538833 Energy: 3.735519840778982 Energy: 4.114178044546331 Energy: 3.7355198407864796 Energy: 3.877815309926139 Energy: 4.270708540592063 Energy: 3.877815309926139 Energy: 4.270708540592063 Energy: 3.877815309926139 Energy: 4.270708540599561 Energy: 3.8778153099336365 Energy: 3.6296758457568856 Energy: 3.9185596087697623 Energy: 3.6296758457568856 Energy: 3.9185596087547667 Energy: 3.6296758457643836 Energy: 3.9185596087547667 Energy: 3.6296758457568856 Energy: 3.529036144815406 Energy: -1.8994987782833475 Energy: 3.529036144815406 Energy: -1.8995640754957555 Energy: 3.5290361447930487 Energy: -1.8995444793928573 Energy: 3.529036144807908 Energy: 3.580765744077079 Energy: 3.4899436713696077 Energy: 3.5807657444068473 Energy: 3.490094867163032 Energy: 3.5807657437398137 Energy: 3.489946962791841 Energy: 3.5807657440695815 Energy: 3.5210351294195696 Energy: 3.6320452604527484 Energy: 3.5210351294045736 Energy: 3.632099905837795 Energy: 3.5210351294195696 Energy: 3.6321035351115674 Energy: 3.5210351294195696 Energy: 4.575367228393935 Energy: 3.8263032213544386 Energy: 4.575367228386437 Energy: 3.8263032213694346 Energy: 4.57536722837894 Energy: 3.8263032213544386 Energy: 4.57536722837894 Energy: 3.5529382328827226 Energy: 3.9678081298002987 Energy: 3.5529382328752246 Energy: 3.9678081298077963 Energy: 3.5529382328827226 Energy: 3.9678081298077963 Energy: 3.5529382328902206 minimum gb energy = -1.8996159303902374 eV minimum distance = 1.96409477729008 Angstroms sigma value = 311 ======================================== theta = 32.20422750397202 ======================================== Energy: 3.662416949831975 Energy: 3.213002924315986 Energy: 3.0654112102496587 Energy: 2.9848278772677057 Energy: 3.6624169498328407 Energy: 3.2130029243133884 Energy: 3.0654112102332087 Energy: 3.535197157967702 Energy: 1.945408123340056 Energy: 3.7757441535061065 Energy: 1.7130315462515429 Energy: 3.535197157960776 Energy: 1.9454081233461167 Energy: 3.775744153502644 Energy: 3.3570440424010544 Energy: 3.6046926352981066 Energy: 3.3566520009457332 Energy: 2.200016253817105 Energy: 3.357044042406249 Energy: 3.6046926352955095 Energy: 3.3566520009457332 Energy: 3.873973376241023 Energy: 2.633167652640105 Energy: 1.7792574298049602 Energy: 2.6331676526418364 Energy: 3.8739733762401576 Energy: 2.6331676526435674 Energy: 1.779257430505056 Energy: 2.419017661975386 Energy: 3.688001478848005 Energy: 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Energy: 1.812183595648653 Energy: 3.6293543046128476 Energy: 3.33327095054507 Energy: 0.5732174586970215 Energy: 3.338408227908215 Energy: 0.6002012432752695 Energy: 3.3332709505433384 Energy: 0.5732174586987531 Energy: 3.3384082279099467 Energy: 3.0664967300798027 Energy: 3.1952412072280865 Energy: 3.0664967300789367 Energy: 4.137596877067833 Energy: 3.066496730077205 Energy: 3.195241207229818 Energy: 3.0664967300798027 Energy: 3.2585352371654914 Energy: 2.7310501451870097 Energy: 3.2585352371689544 Energy: 2.7310501451878753 Energy: 3.2585352371715515 Energy: 2.7310501451870097 Energy: 3.258535237175881 Energy: 3.9070986870747904 Energy: 3.5158823207403067 Energy: 3.9070986870713282 Energy: 3.5158823207368433 Energy: 3.9070986870713282 Energy: 3.5158823207377092 Energy: 3.9070986870739257 Energy: 3.4022224549305515 Energy: 3.7290432877184623 Energy: 3.402222454925357 Energy: 3.729043287724523 Energy: 3.402222454927954 Energy: 3.7290432877236572 Energy: 3.4022224549314175 Energy: 3.750037375141356 Energy: 3.237047211796955 Energy: 3.75003737514049 Energy: 3.237047211800418 Energy: 3.750037375142222 Energy: 3.237047211793492 Energy: 3.750037375141356 Energy: 3.4124708502905428 Energy: 0.4728086035465709 Energy: 3.4111771139969886 Energy: 0.4728086035552286 Energy: 3.4124708502844827 Energy: 0.47280860358812793 Energy: 3.4111771139900626 Energy: 3.4001858134732994 Energy: 3.7801958191322615 Energy: 3.4003693848996104 Energy: 3.7762876805228505 Energy: 3.400185813479359 Energy: 3.7801958191305296 Energy: 3.4003693849065364 Energy: 3.3529149307049 Energy: 3.6865778226363815 Energy: 3.736758923408542 Energy: 3.686577822639845 Energy: 1.7133381839763717 Energy: 3.686577822641576 Energy: 2.5056775457401073 Energy: 3.2952661696349153 Energy: 3.7984712593449017 Energy: 3.252139053099036 Energy: 3.806269288658631 Energy: 3.2952661696444387 Energy: 3.79847125934317 Energy: 3.252139053099902 Energy: 3.619942047400862 Energy: 3.7687407695078683 Energy: 3.619942047406056 Energy: 3.7687407695139283 Energy: 3.6199420474095194 Energy: 3.768740769517392 Energy: 3.6199420474017274 Energy: 3.863459783548819 Energy: 2.756658042737958 Energy: 3.863459783545356 Energy: 2.292928726074917 Energy: 3.8634597835531483 Energy: 2.7566580427301663 Energy: 3.8634597835557463 Energy: 4.145933407434116 Energy: 3.579019704282305 Energy: 4.1386479136297805 Energy: 2.9979492381833794 Energy: 3.986709656995845 Energy: 3.579019704278842 Energy: 3.5801691479750675 Energy: 4.1151244825582305 Energy: 1.705761937861304 Energy: 3.7719059343349755 Energy: 3.632699955310811 Energy: 4.1151244825582305 Energy: 1.7057619378595725 Energy: 3.771905934330646 Energy: 3.79385689050263 Energy: 3.3099166213308444 Energy: 3.7965818947763452 Energy: 2.5185709609567195 Energy: 3.7938568905069596 Energy: 3.3099166213317104 Energy: 3.7965818947780767 Energy: 2.934153407870866 Energy: -0.37836632560222677 Energy: 4.160316773931785 Energy: 1.2986475741609662 Energy: 2.934153407861343 Energy: -0.3783663256004952 Energy: 4.160316773923127 Energy: 2.413584275958016 Energy: 3.401523066764992 Energy: 3.4906573189953383 Energy: 3.4015230667606633 Energy: 3.63670693031048 Energy: 3.4015230667589322 Energy: 3.4906573189988013 Energy: 2.1310605558869486 Energy: 3.578003403181825 Energy: 2.131060555886083 Energy: 3.578003403181825 Energy: 2.13106055588262 Energy: 3.578003403184422 Energy: 2.131060555880022 Energy: 3.629585016128892 Energy: 3.846997609844489 Energy: 3.629585016130624 Energy: 3.84699760984016 Energy: 3.629585016127161 Energy: 3.846997609844489 Energy: 3.629585016126295 Energy: 1.5196786024552942 Energy: 3.1552185358170517 Energy: 0.5662801063298881 Energy: 2.8716801637755487 Energy: 1.519678602448368 Energy: 3.155218535823978 Energy: 0.5662801063359486 Energy: 3.8468471434469995 Energy: 2.4799655273668653 Energy: 3.628351000581291 Energy: 2.4799655273659993 Energy: 3.3209028197506854 Energy: 2.479965527356476 Energy: 1.8354526191431346 Energy: 3.4984794679463618 Energy: 2.7904870564979554 Energy: 3.458546474120897 Energy: 2.7916814169729243 Energy: 3.4984794679437647 Energy: 2.7904870564962234 Energy: 3.458546474114837 Energy: 3.3507895315222713 Energy: 3.615801124116371 Energy: 3.302521187744367 Energy: 3.615746241511122 Energy: 3.3507895315188074 Energy: 3.6158011241232972 Energy: 3.3025211877435012 Energy: 2.7237737796603483 Energy: 4.003585930170107 Energy: 2.723773779666409 Energy: 2.1735637046282412 Energy: 2.7237737796612147 Energy: 4.003585930171839 Energy: 2.723773779662946 Energy: 2.0364879591174554 Energy: 4.34153190101931 Energy: 1.8710678817090922 Energy: 4.35663477887698 Energy: 2.036487959108798 Energy: 4.341531901023638 Energy: 3.393520871054192 Energy: 3.0041687168234 Energy: 3.754112138356465 Energy: 3.0041687168208027 Energy: 3.754112138356465 Energy: 3.004168716821668 Energy: 3.754112138355599 Energy: 3.0041687168251316 minimum gb energy = -0.37836632560222677 eV minimum distance = 1.9726193611585 Angstroms sigma value = 39 ======================================== theta = 38.21321070173819 ======================================== Energy: 2.9234522743561437 Energy: 3.375228300975735 Energy: 2.9234522770545732 Energy: 3.375228300979822 Energy: 2.9234522758412558 Energy: 3.375228300980751 Energy: 2.9234522755061114 Energy: 0.3307294025761917 Energy: -1.1657345534402306 Energy: 0.330729402570061 Energy: -1.1657345534536065 Energy: 0.3307294025741482 Energy: -1.165734553424997 Energy: 0.3307294025609579 Energy: -1.0035984889174046 Energy: 0.5288539647819545 Energy: -1.0035984889183334 Energy: 0.5288539647787961 Energy: -1.0035984889162899 Energy: 0.5288539647828833 Energy: -1.0035984889142464 Energy: 0.9829733448114002 Energy: -0.2657510891119886 Energy: 0.9829733448134437 Energy: -0.2657510891038143 Energy: 0.9829733448061985 Energy: -0.2657510891079014 Energy: 0.9829733448102855 Energy: 0.8496812982059403 Energy: -0.09697892036609221 Energy: 0.8496812982059403 Energy: -0.09697892036293397 Energy: 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Energy: -0.17311725748687296 Energy: -0.2080686857089589 Energy: -0.08501342462675313 Energy: -0.20806868570803003 Energy: -0.08501342462470957 Energy: 1.3254798190306831 Energy: -0.08501342464923228 Energy: 2.9850158917428344 Energy: 2.905913645259802 Energy: -0.4348548132535248 Energy: 2.9059136452638885 Energy: -0.43485481326374265 Energy: 2.9059136452648175 Energy: -0.43485481325761194 Energy: 2.905913645266861 Energy: 2.220795479032924 Energy: -1.1743698821704176 Energy: 2.2207954790370112 Energy: -1.1743698821795208 Energy: 2.2207954790390545 Energy: -1.1743698821377206 Energy: 2.220795479028837 Energy: 2.2169662881980816 Energy: -0.43753534452056136 Energy: 2.2169662881969674 Energy: -0.43753534457685217 Energy: 2.2169662881980816 Energy: -0.4375353445083 Energy: 2.2169662882010543 Energy: -1.94827908122113 Energy: 1.1592776385427028 Energy: -1.9482790812885673 Energy: 1.1592776385508772 Energy: 3.0871030149758067 Energy: 1.1592776385497625 Energy: 2.4367306294483657 Energy: 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0.18041707221810613 Energy: 0.9518016278702534 Energy: 0.1804170722251657 Energy: 0.9518016278773127 Energy: 0.18041707222219325 Energy: 1.4712433675603953 Energy: 0.7656923522338266 Energy: 1.4712433675644825 Energy: 0.7656923522308541 Energy: 1.4712433675683838 Energy: 0.7656923522492463 Energy: 1.47124336756634 Energy: -0.5902801247859808 Energy: 0.8373871404058701 Energy: -0.5902801247859808 Energy: 0.8373871403781891 Energy: -0.5902801247839372 Energy: 0.8373871403802327 Energy: -0.5902801247828225 Energy: 2.9234522739426017 Energy: 3.3752283009766635 Energy: 2.923452271647683 Energy: 3.375228300978707 Energy: 2.9234522793372304 Energy: 3.375228300982794 Energy: 2.9234522845724613 Energy: 0.3307294025782353 Energy: -1.1657345534402306 Energy: 0.33072940257210454 Energy: -1.1657345534352144 Energy: 0.3307294025680174 Energy: -1.1657345534413452 Energy: 0.3307294025741482 minimum gb energy = -1.9482790812885673 eV minimum distance = 2.02614354479485 Angstroms sigma value = 21 ======================================== theta = 46.82644889274107 ======================================== Energy: 2.0970967980291757 Energy: 0.3693468091058464 Energy: 2.0970931297956765 Energy: 0.3673356526545422 Energy: 2.0970866939139117 Energy: 0.36862737602368273 Energy: 2.0971310997142996 Energy: 1.004791652765183 Energy: -0.13643823928886378 Energy: 1.0049045516604804 Energy: -0.10517781994679146 Energy: 1.0055927414156436 Energy: -0.10548493213432969 Energy: 1.0039882252787713 Energy: 1.5263202802659126 Energy: 2.110070628328327 Energy: 1.5260960554722103 Energy: 2.1100712688240764 Energy: 1.5259551077912639 Energy: 2.1100714043836115 Energy: 1.5258981388527835 Energy: 2.7777153033151794 Energy: 1.2604665546205438 Energy: 2.7777153033449484 Energy: 1.260558299821599 Energy: 2.777715303289131 Energy: 1.2605619233388838 Energy: 2.7777153032978137 Energy: 1.0366579272354157 Energy: 2.4478782587303622 Energy: 1.035838112304687 Energy: 2.44787825872416 Energy: 1.00989254380547 Energy: 2.4478782587254 Energy: 1.0356169281580818 Energy: 2.776208047752793 Energy: 1.0532535428141365 Energy: 2.776208047829697 Energy: 1.0549959967814806 Energy: 2.776208047757754 Energy: 1.0540035482781265 Energy: 2.776208047797447 Energy: 2.7769212174266356 Energy: 0.5802858298477864 Energy: 2.776921217395626 Energy: 0.5585603936444401 Energy: 2.7769212174229145 Energy: 0.5945883047548459 Energy: 2.7769212174117506 Energy: 1.3230620288957486 Energy: 2.939519012292315 Energy: 1.3230693076678361 Energy: 2.9395190122749497 Energy: 1.3230259732248693 Energy: 2.939519012283632 Energy: 1.323003049726912 Energy: 2.653062496094117 Energy: 1.0284480667645552 Energy: 2.6530624961027995 Energy: 1.021283395489151 Energy: 2.6530624961164437 Energy: 1.0212181141842902 Energy: 2.653062496091636 Energy: 2.7675463164415746 Energy: 0.8625546023775958 Energy: 2.767546316437853 Energy: 0.8643560585958228 Energy: 2.767546316442815 Energy: 0.862511945024378 Energy: 2.7675463164304106 Energy: 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1.711561491633029 Energy: -0.24980423747992628 Energy: 1.7115371833190751 Energy: -0.24980423865649665 Energy: 1.7116829697736584 Energy: 0.6938015223543076 Energy: 1.1794168278570134 Energy: 0.6938206889488409 Energy: 1.1793795531162459 Energy: 0.6937382422116186 Energy: 1.1763114089738087 Energy: 0.6939604247533967 Energy: 1.5676572639428188 Energy: 0.8051949502554596 Energy: 1.569833187506443 Energy: 0.8051781509612205 Energy: 1.5672133237584713 Energy: 0.8049885109845929 Energy: 1.5726884939853623 Energy: 1.2544717740241942 Energy: 0.5760615921395298 Energy: 1.2544467071937926 Energy: 0.5755402948687858 Energy: 1.2544292573299982 Energy: 0.5756379403899435 Energy: 1.254488070762649 Energy: 0.806817911686757 Energy: 2.4762153354254712 Energy: 0.807077605118726 Energy: 2.4762153354093464 Energy: 0.8071216752438349 Energy: 2.4762153354167884 Energy: 0.8068193377710107 Energy: 2.734936968166598 Energy: 3.5505233855923994 Energy: 2.7349369681727995 Energy: 3.5505233855923994 Energy: 2.734936968176521 Energy: 3.5505233855923994 Energy: 2.734936968181482 Energy: 2.7896700419493903 Energy: 1.4212578647130172 Energy: 2.7896700419481495 Energy: 1.4213267630842104 Energy: 2.789670041945669 Energy: 1.4211048426192538 Energy: 2.78967004195672 Energy: 1.7056861598366493 Energy: 0.777551529643528 Energy: 1.907138302523751 Energy: 0.7924278224414381 Energy: 1.9137124135551546 Energy: 0.792203656412656 Energy: 1.9137081937624025 Energy: 2.728120645616891 Energy: 2.452674187279793 Energy: 2.7281206456032465 Energy: 2.452674187288476 Energy: 2.728120645616891 Energy: 2.452674187289716 Energy: 2.728120645604487 Energy: 2.7745413802639525 Energy: -0.6872936384760011 Energy: 2.774541380271395 Energy: -0.6872999790869139 Energy: 2.7745413802726353 Energy: -0.6873006493252888 Energy: 2.7745413802676735 minimum gb energy = -0.6873006493252888 eV minimum distance = 2.04566555174202 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: -2.580625423969184 Energy: -2.4829254878033606 Energy: -2.5809574259090775 Energy: -2.4829123106269826 Energy: -2.580645949114578 Energy: -2.4829181717265625 Energy: -2.5806633616736163 Energy: -1.8332430280054586 Energy: 0.6982427585323977 Energy: -1.8332633704188763 Energy: 0.6983954473598178 Energy: -1.8333784014588717 Energy: 0.6960421053979349 Energy: -1.8332583384215384 Energy: -2.5657295396903486 Energy: -2.5441804386959177 Energy: -2.5657295396279185 Energy: -2.544228874750557 Energy: -2.5657295394343365 Energy: -2.5442136617825684 Energy: -2.5657295396488125 Energy: 1.0515797496739503 Energy: -2.278947097251771 Energy: 1.0515628460350606 Energy: -2.2784665667552333 Energy: 1.0515779575481334 Energy: -2.27893851549667 Energy: 1.0515734007934419 Energy: -2.275587633842719 Energy: -2.557442766778349 Energy: -2.275851095423862 Energy: -2.5670549724253138 Energy: -2.2755709729283957 Energy: -2.5576556466101916 Energy: 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2.2642518387075965 Energy: 2.2379349081690094 Energy: 2.2113061525660425 Energy: 3.1782505907968477 Energy: 2.211306152573091 Energy: 3.178068471371651 Energy: 2.211306152586936 Energy: 3.178449030188878 Energy: 2.211306152573091 Energy: 2.2370534165836613 Energy: -5.12453654801892 Energy: 2.2370534165836613 Energy: -5.1202939244914605 Energy: 2.2370534165836613 Energy: -5.125547876814108 Energy: 2.2370534165904576 Energy: 2.318280030316709 Energy: 2.2804175657700076 Energy: 2.3182800303305546 Energy: 2.2804175657700076 Energy: 2.3182800303096607 Energy: 2.2804175657491133 Energy: 2.3182800303096607 minimum gb energy = -5.279300585228689 eV minimum distance = 2.06658061391444 Angstroms sigma value = 365 ======================================== theta = 59.99999999999999 ======================================== Energy: 1.0154706141838434 Energy: 1.0285306240841778 Energy: 1.0154706141822827 Energy: 1.0285306240841778 Energy: 1.0154706141838434 Energy: 1.0285306240841778 Energy: 1.0154706141822827 Energy: 7.061919516493 Energy: 3.4408951893543422 Energy: 8.7617229633312 Energy: 3.4408951893574633 Energy: 7.992122608859084 Energy: 3.440895189352781 Energy: 7.992122608860645 Energy: 1.0154706141900864 Energy: 1.0285306240888603 Energy: 1.015470614188526 Energy: 1.0285306240857388 Energy: 1.015470614188526 Energy: 1.028530624090421 Energy: 1.0154706141900864 Energy: 7.061919516536701 Energy: 3.4408951893543422 Energy: 7.061919516552309 Energy: 3.4408951893543422 Energy: 8.761722963532542 Energy: 3.440895189352781 Energy: 7.992122608855962 Energy: 1.0154706141869652 Energy: 1.0285306240857388 Energy: 1.0154706141869652 Energy: 1.0285306240857388 Energy: 1.015470614185404 Energy: 1.0285306240872996 Energy: 1.0154706141869652 Energy: 8.761722963362416 Energy: 3.4408951893574633 Energy: 7.992122608865327 Energy: 3.440895189352781 Energy: 7.992122608862207 Energy: 3.4408951893574633 Energy: 7.992122608855962 Energy: 1.015470614188526 Energy: 1.0285306240841778 Energy: 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Energy: 3.4408951893574633 Energy: 7.992122608855962 Energy: 1.015470614185404 Energy: 1.0285306240841778 Energy: 1.0154706141838434 Energy: 1.0285306240857388 Energy: 1.0154706141838434 Energy: 1.0285306240841778 Energy: 1.0154706141822827 Energy: 7.992122608857524 Energy: 3.440895189352781 Energy: 7.992122608859084 Energy: 3.4408951893559023 Energy: 7.992122608860645 Energy: 3.44089518935122 Energy: 8.761722964279738 Energy: 1.0154706141900864 Energy: 1.0285306240888603 Energy: 1.015470614188526 Energy: 1.0285306240857388 Energy: 1.015470614188526 Energy: 1.0285306240888603 Energy: 1.0154706141900864 Energy: 7.992122608860645 Energy: 3.4408951893559023 Energy: 7.992122608857524 Energy: 3.4408951893543422 Energy: 7.992122608854402 Energy: 3.4408951893543422 Energy: 7.992122608854402 Energy: 1.0154706141869652 Energy: 1.0285306240872996 Energy: 1.0154706141869652 Energy: 1.0285306240857388 Energy: 1.015470614185404 Energy: 1.0285306240872996 Energy: 1.015470614188526 Energy: 7.992122608851281 Energy: 3.4408951893559023 Energy: 7.992122608849718 Energy: 3.440895189352781 Energy: 7.992122608865327 Energy: 3.4408951893543422 Energy: 7.992122608862207 Energy: 1.0154706141900864 Energy: 1.0285306240841778 Energy: 1.015470614185404 Energy: 1.0285306240857388 Energy: 1.015470614188526 Energy: 1.0285306240841778 Energy: 1.015470614185404 Energy: 7.992122608852841 Energy: 3.440895189352781 Energy: 7.992122608855962 Energy: 3.4408951893574633 Energy: 7.992122608854402 Energy: 3.4408951893543422 Energy: 7.992122608860645 minimum gb energy = 1.0154706141822827 eV minimum distance = 1.97565825288906 Angstroms sigma value = 23