Model name: model_name=Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.6111526265740403 cohesive_energy=4.249969113925499 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 Max. denominator: max_denominator=8 Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[0.0, 0.0, 0.0, 2.3958628949509198e-20, 1.6376167811440797e-19, 3.1426854893573397e-19, 4.29412177091412e-19, 5.057478828183419e-19, 5.49174880482912e-19, 5.707706193325979e-19, 5.886909649838879e-19, 6.04470802652154e-19, 6.183312327128879e-19, 6.304533011257319e-19, 6.40986010317648e-19, 6.5005913659598985e-19, 6.577832301485039e-19, 6.642560237498639e-19, 6.69559228408404e-19, 6.73766544249288e-19, 6.76946864867778e-19, 6.791546642694299e-19, 6.80446018636434e-19, 6.808657889145419e-19, 6.804139751037539e-19, 6.789511878369119e-19, 6.76297983331008e-19, 6.722396699170859e-19, 6.66518297157072e-19, 6.588278493138719e-19, 6.48796621408398e-19, 6.3597600398313e-19, 6.198020308629e-19, 5.974965277643519e-19, 5.66596949201028e-19, 5.2637110045119e-19, 4.7639120035355995e-19, 4.1620223074408197e-19, 3.44854100878794e-19, 2.60491490215524e-19, 1.6014075892156799e-19, 3.9723406157415597e-20, -1.074007891365462e-19, -2.9355560941138197e-19, -5.31948277314144e-19, -8.45401318343172e-19, -1.375255550796678e-18, -2.13486832127232e-18, -3.08705791662486e-18, -4.28715230255622e-18, -6.108218308293299e-18, -9.038375067150539e-18, -1.40918644755153e-17, -2.34492969975606e-17] 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: 0.018584985608322897 Energy: 0.5640178439842274 Energy: 0.1360127626070869 Energy: 0.13534287000776318 Energy: 0.023467038205029586 Energy: 0.020376155380274145 Energy: 0.13375642985823188 Energy: 0.13658900811091426 Energy: 0.1349386325345079 Energy: 0.02256271122425315 Energy: 0.6270856290438755 Energy: 0.5206418469455794 Energy: 0.13467185349132596 Energy: 0.13686758965706958 Energy: 0.1368929994739732 Energy: 0.1339993338123451 Energy: 0.5223466038650821 Energy: 0.13487074148953584 Energy: 0.1377540489545204 Energy: 0.1364334367394495 Energy: 0.13669073712103885 Energy: 0.023555157183433973 Energy: 0.019145656357900196 Energy: 0.1343131018321913 Energy: 0.13470796333971105 Energy: 0.13872620999764482 Energy: 0.022468690439073784 Energy: 0.019084361842929765 Energy: 0.13385189261128477 Energy: 0.13578491850917337 Energy: 0.13558489177698765 Energy: 0.020535918452121982 Energy: 0.020503931833531944 Energy: 0.5219915695784502 Energy: 0.13398086546892765 Energy: 0.13652789162130985 Energy: 0.020956585008806813 Energy: 0.01949421008229318 Energy: 0.5219995751195294 Energy: 0.13361517986707824 Energy: 0.13497426694147308 Energy: 0.1345400029299455 Energy: 0.5220027726810805 Energy: 0.021128206261662882 Energy: 0.0196917680810918 Energy: 0.1341145605295385 Energy: 0.13575031230841292 Energy: 0.13699881533275593 Energy: 0.022300248936533925 Energy: 0.5207373842028713 Energy: 0.13753422995365178 Energy: 0.13363490444553647 Energy: 0.13553976908101842 Energy: 0.0200006328724373 Energy: 0.01923724805605554 Energy: 0.13739454616587723 Energy: 0.1330381385703109 Energy: 0.13648501061878643 Energy: 0.02066896518038419 Energy: 0.01922823063727319 Energy: 0.01929552938988208 Energy: 0.13819121403824905 Energy: 0.13539161581470893 Energy: 0.1358503608053757 Energy: 0.5216643635099402 Energy: 0.019304229066289928 Energy: 0.13915002373594104 Energy: 0.13473280517242348 Energy: 0.13681213867324954 Energy: 0.5211274846270691 minimum gb energy = 0.018584985608322897 eV minimum distance = 2.27829827300825 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: 1.8277468726157449 Energy: 1.3006307919064735 Energy: 1.225059176069355 Energy: 1.2668898939636375 Energy: 1.2547342694392019 Energy: 1.7082428394202716 Energy: 1.1771966087515313 Energy: 1.374326602147622 Energy: 1.3074481897190104 Energy: 1.2607179580906063 Energy: 1.3427024256732125 Energy: 1.5064043913792924 Energy: 1.279964105221254 Energy: 1.3373497478742358 Energy: 1.0434073371340937 Energy: 1.3445356686155718 Energy: 1.5606751353703974 Energy: 1.2870007669523695 Energy: 1.324232466304271 Energy: 1.2264057188523407 Energy: 1.2112243271992087 Energy: 1.6234263625065763 Energy: 1.5096892877947419 Energy: 1.309520769037901 Energy: 1.2492790833240703 Energy: 1.0772032831734966 Energy: 1.6279645700571388 Energy: 1.5063196200609432 Energy: 1.3173939045184913 Energy: 1.2447564117055 Energy: 1.4067289142622978 Energy: 1.5321510591078384 Energy: 1.7742422707909542 Energy: 0.9799710787220051 Energy: 1.2246104811111693 Energy: 1.3543388481245757 Energy: 1.5128824713958426 Energy: 1.7729839164441552 Energy: 1.2493209887744787 Energy: 1.190346235872034 Energy: 1.5638790773882136 Energy: 1.4250934114806597 Energy: 1.3901762173945282 Energy: 1.698578870137905 Energy: 1.5747024415116457 Energy: 1.5650875015330763 Energy: 1.6690800369508874 Energy: 1.3629434414421557 Energy: 1.694045509710703 Energy: 1.5810340176055506 Energy: 1.3100860485915926 Energy: 1.781184880797582 Energy: 1.3689238777232875 Energy: 1.3760579607778574 Energy: 1.6783968773353724 Energy: 1.3182350483026664 Energy: 1.7706318421426646 Energy: 1.3429705609376856 Energy: 1.351782139596278 Energy: 1.475220784038377 Energy: 1.5244464272505185 Energy: 1.6922661753647592 Energy: 1.3666258561380187 Energy: 1.4756248086234314 Energy: 1.370171254326567 Energy: 1.5047700055592395 Energy: 1.4640704154954052 Energy: 1.2401938971457025 Energy: 1.0977222398956754 Energy: 1.3498019682595597 Energy: 1.460607843668971 Energy: 1.3098900226717114 Energy: 1.6318659965209508 Energy: 1.457772840091791 Energy: 1.2820018969689924 Energy: 1.4469558206429813 Energy: 1.301303848857898 Energy: 1.7076813949887832 Energy: 1.4406591763429362 Energy: 1.2860819489736672 Energy: 1.3682999184757685 Energy: 1.512098324431745 Energy: 1.5062730225648795 Energy: 1.6948292167943149 Energy: 1.5337945441917773 Energy: 1.367683002352885 Energy: 1.2084973044170304 Energy: 1.4979596862935602 Energy: 1.721266772578627 Energy: 1.43512955062915 Energy: 1.5089707984599625 Energy: 1.21186091645548 Energy: 1.1176940462743605 Energy: 1.2798619661913289 Energy: 2.1253058892251615 Energy: 1.289375890593753 Energy: 1.2434228560627838 Energy: 1.1393922193218073 Energy: 1.1892174038054706 Energy: 2.0954727923559364 Energy: 1.6649600651862788 Energy: 1.1725559793152533 Energy: 1.2953085134329876 Energy: 1.4282687783104078 Energy: 1.5370973509093857 Energy: 1.2840904098942167 Energy: 1.175539500008523 Energy: 1.2940718448616773 Energy: 1.4423097750128018 Energy: 2.01068197459696 Energy: 1.4146295160223554 Energy: 1.1426053654769799 Energy: 1.5084601004376226 Energy: 1.53975228333825 Energy: 1.4467080982353628 Energy: 1.3987820106158273 Energy: 1.4800688160645 Energy: 1.491472497612548 Energy: 1.4995266848275297 Energy: 1.4225890839284059 Energy: 1.41600005925593 Energy: 1.635460010198132 Energy: 1.3733674738138504 Energy: 1.8281238972146177 Energy: 1.365320495196474 Energy: 1.5261520775875852 Energy: 1.6266216175972497 Energy: 1.3660195187011164 Energy: 1.8290647619379872 Energy: 1.3506793992144286 Energy: 1.1894033981378587 Energy: 0.9275814950894847 Energy: 1.3714802475027783 Energy: 1.6123671502138581 Energy: 1.7124004691360197 Energy: 1.3034560717820685 Energy: 1.1034801017452445 Energy: 1.5659827264075852 Energy: 1.7126917534762869 Energy: 1.7213982770238634 Energy: 1.5822283133053208 Energy: 1.384417726619806 Energy: 1.456245830340948 Energy: 1.2847459882247212 Energy: 1.31242254199036 Energy: 1.7035416675297503 Energy: 1.3132887185012736 Energy: 1.51900580076231 Energy: 1.2432590488514002 Energy: 1.223826449153555 Energy: 1.4000476396112285 Energy: 1.3496316157435164 Energy: 1.4170170227522028 Energy: 1.4077284828681467 Energy: 1.0797093491980079 Energy: 1.5236057851361742 Energy: 1.5567981256537697 Energy: 1.4036195892409453 Energy: 1.3474392369246395 Energy: 0.8814103176686064 Energy: 1.0599326951104902 Energy: 1.6429892096363663 Energy: 1.5279856755811831 Energy: 1.2848576269203005 Energy: 1.2130449821882534 Energy: 1.2023224844474614 Energy: 1.36866005431389 Energy: 1.528622736830168 Energy: 1.3226525306620758 Energy: 0.8397548536327155 Energy: 1.2028071143000758 Energy: 1.5904145882974574 Energy: 1.7795014279023336 Energy: 1.135974964839471 Energy: 1.0406496439678055 Energy: 1.2489765497730283 Energy: 1.5504850110213295 Energy: 1.7776694327819111 Energy: 1.0361021287045822 Energy: 1.0966616687066846 Energy: 1.5563605425589913 Energy: 1.5244009500833315 Energy: 1.3743717557707777 Energy: 1.4272957829121082 Energy: 1.6314975901511826 Energy: 1.5179349926049217 Energy: 1.537400222876081 Energy: 1.3667199217764714 Energy: 1.4570962653988393 Energy: 1.5751986615158617 Energy: 1.2917830810510234 Energy: 1.8043580549936051 Energy: 1.366002948051155 Energy: 1.4077790435132043 Energy: 1.6490181082811597 Energy: 1.293572258840742 Energy: 1.723012007264234 Energy: 1.3863901399089325 Energy: 1.4044855344529843 Energy: 1.433298788333173 Energy: 1.524966144433913 Energy: 1.6781263704441587 Energy: 1.2767578378207562 Energy: 1.3807430290066551 Energy: 1.4098858917603538 Energy: 1.5660603940973459 Energy: 1.7728802564848791 Energy: 1.2479195447608034 Energy: 1.3862701880162818 Energy: 1.599549576505878 Energy: 1.4548253416970471 Energy: 1.3077560892065605 Energy: 1.3084606421327225 Energy: 1.4280483585056998 Energy: 1.3495895024507722 Energy: 1.4668981081035857 Energy: 1.2928311466791595 Energy: 1.3618099740402918 Energy: 1.4662813801050014 Energy: 1.3511089121239896 Energy: 1.3738018355491877 Energy: 1.4697739039717581 Energy: 1.4999435603953961 Energy: 1.3844877913554212 Energy: 1.433592265018018 Energy: 1.3869189814493625 Energy: 1.5129829283963228 Energy: 1.481716324543906 Energy: 1.5502269357167853 Energy: 1.3708464479325153 Energy: 1.425629124522756 Energy: 1.3265547307418026 Energy: 1.1164917914232952 Energy: 1.2278221252373673 Energy: 1.7512472944295683 Energy: 1.4328793337891224 Energy: 1.3317461919034 Energy: 1.126256116456014 Energy: 1.2137862687571985 Energy: 2.128515037289044 Energy: 1.525132164369446 Energy: 1.1516181737075697 Energy: 1.2414714032626661 Energy: 1.3990923673289621 Energy: 2.1634581781473905 Energy: 1.21892569048292 Energy: 1.0970352922008664 Energy: 1.2701046150438637 Energy: 1.4679235294009192 Energy: 2.072738082111576 Energy: 1.472772701663952 Energy: 1.5735465480150972 Energy: 1.2831137356428768 Energy: 1.458988159648591 Energy: 1.403143553050662 Energy: 1.4757037415903098 Energy: 1.5061561031785469 Energy: 1.5359387037759409 Energy: 1.5106988943121444 Energy: 1.4141100876993982 Energy: 1.5605104545550734 Energy: 1.392082215361183 Energy: 1.3696591168678711 Energy: 1.6865258633304832 Energy: 1.3589929242412595 Energy: 1.335842548705243 Energy: 1.7054708875822115 Energy: 1.3516334106636125 Energy: 1.8189688318215693 Energy: 1.3437695718546894 Energy: 1.2911498444544627 Energy: 1.2342771827451373 Energy: 1.497324011593658 Energy: 1.6824036517411995 Energy: 1.7922228160375657 Energy: 1.2414710578246446 Energy: 1.097802825276751 Energy: 1.5482863313709718 Energy: 1.748211083921205 Energy: 1.8556665670487673 Energy: 1.8321801138620035 Energy: 1.372533185311941 Energy: 1.3755888412284838 Energy: 1.2113069567492705 Energy: 1.256354371456657 Energy: 1.7129656125250283 Energy: 1.2172999621416618 Energy: 1.3788748127913095 Energy: 1.19727100565277 Energy: 1.2895942789178527 minimum gb energy = 0.8397548536327155 eV minimum distance = 2.25832959435144 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: 2.475828840858842 Energy: 1.4805740755171615 Energy: 1.4882698787836846 Energy: 1.4601553509493592 Energy: 1.3778522705894565 Energy: 2.261250138369445 Energy: 1.3794952024710319 Energy: 1.7044206757756426 Energy: 1.3903544874035973 Energy: 1.4496419247080665 Energy: 1.4618202085705483 Energy: 1.628075834799175 Energy: 1.259771974576917 Energy: 1.4529187419314007 Energy: 1.1505172447749799 Energy: 1.3788771739334598 Energy: 1.40089696297453 Energy: 1.3129659805955243 Energy: 1.5313087460252348 Energy: 1.264493641379707 Energy: 1.4599396567767338 Energy: 1.7959560982905038 Energy: 1.8092214017794837 Energy: 1.3737961737499729 Energy: 1.3267109131898114 Energy: 1.1817203489087318 Energy: 1.798986547739474 Energy: 1.8080665834689686 Energy: 1.393019771224674 Energy: 1.3324190537219178 Energy: 1.4697079143466636 Energy: 1.616989419737956 Energy: 1.5852948526133166 Energy: 1.3500356376382843 Energy: 1.335064050943634 Energy: 1.4696667352542434 Energy: 1.3150248045276958 Energy: 1.3802256765298215 Energy: 1.4610735489714872 Energy: 1.3388813175565857 Energy: 1.5688256664330242 Energy: 1.223000497962213 Energy: 1.4744096552792736 Energy: 1.5054374537704458 Energy: 1.5172297240695953 Energy: 1.6546613325251338 Energy: 1.22195050783053 Energy: 1.5068742646289008 Energy: 1.5410725094489333 Energy: 1.5206494352546633 Energy: 1.424134130065838 Energy: 1.8821212770576856 Energy: 1.484346137004506 Energy: 1.7884208272595847 Energy: 1.41545832916329 Energy: 1.4085033301568664 Energy: 1.9640800387057489 Energy: 1.4944440763050553 Energy: 1.5551653785546353 Energy: 1.4313943345512856 Energy: 1.3001409362760015 Energy: 1.4687496897455037 Energy: 1.4420090649330817 Energy: 1.3512164764765315 Energy: 1.5522390717108 Energy: 1.2335644341866099 Energy: 1.4587291505362021 Energy: 1.4712846604676602 Energy: 1.5940378937327002 Energy: 1.549612350765578 Energy: 1.3292776250768445 Energy: 1.477592147421066 Energy: 1.8128893307045013 Energy: 1.8041277423299507 Energy: 1.3974474707331932 Energy: 1.3324142371557586 Energy: 1.4583969475435123 Energy: 1.8148485266338417 Energy: 1.8042343982034117 Energy: 1.3224181684614549 Energy: 1.3519183369670915 Energy: 1.582513162875462 Energy: 1.2690603886470695 Energy: 1.4321872430326987 Energy: 1.4051692664652455 Energy: 1.338601667301051 Energy: 1.6312879977542973 Energy: 1.3781947604298501 Energy: 1.5595663256968193 Energy: 1.4095443331603736 Energy: 1.5532482889013366 Energy: 1.623491274232719 Energy: 1.7082612914433204 Energy: 1.4846883499500676 Energy: 1.5361372972745098 Energy: 1.53598351933219 Energy: 1.646831296503166 Energy: 1.4721156116198737 Energy: 1.5150601364117449 Energy: 1.8020031570239479 Energy: 1.4765615791463331 Energy: 1.4414037590104294 Energy: 1.8736071005156338 Energy: 1.5265890517414387 Energy: 1.540378814508645 Energy: 1.5124987542487842 Energy: 1.457462617115361 Energy: 1.8659942411096615 Energy: 1.5354530018642738 Energy: 1.5275612032245374 Energy: 1.4227028956773395 Energy: 1.2500898935995912 Energy: 1.4782141670711404 Energy: 1.486024848881294 Energy: 1.5685403966576146 Energy: 1.3944603158907307 Energy: 1.3366991720100776 Energy: 1.714652062260382 Energy: 1.4833512718183748 Energy: 1.546893379612932 Energy: 1.439814964744495 Energy: 1.2974685464977826 Energy: 1.4555333759231597 Energy: 1.8109884499493711 Energy: 1.5135539765731238 Energy: 1.4419398048726983 Energy: 1.3279022779182428 Energy: 1.4637352068430722 Energy: 1.8113764331648776 Energy: 1.4715035481709742 Energy: 1.3533002332888469 Energy: 1.3962863704070836 Energy: 1.6848026289324838 Energy: 1.353794526452443 Energy: 1.5740859275319767 Energy: 1.3945267060257946 Energy: 1.3663201143349175 Energy: 1.6200640554748402 Energy: 1.285631942394029 Energy: 1.5614686524421577 Energy: 1.7572855136455787 Energy: 1.5314930155808872 Energy: 1.6029694308665587 Energy: 1.4254520462319396 Energy: 1.4923277248155289 Energy: 1.7826963970036607 Energy: 1.4777011705408647 Energy: 1.5942978715468252 Energy: 1.436404213258872 Energy: 1.4830339804294177 Energy: 1.5058636368205154 Energy: 1.514029686988059 Energy: 1.4705964911288831 Energy: 1.5862210864818813 Energy: 1.5539910167411726 Energy: 1.4972404746419459 Energy: 1.450896340889904 Energy: 1.2237210857511038 Energy: 1.4928274719975112 Energy: 1.4904943873647685 Energy: 1.5496874530018188 Energy: 1.3514062812668852 Energy: 1.3922748464636672 Energy: 1.4394410479897186 Energy: 1.5432672679046278 Energy: 1.5295212934017854 Energy: 1.264862205740887 Energy: 1.3177354530696874 Energy: 1.5691113301068473 Energy: 1.7924113296111208 Energy: 1.4321077471582948 Energy: 1.3076799683635025 Energy: 1.3315022132617442 Energy: 1.4590012093378926 Energy: 1.8007050199672652 Energy: 1.473715901864409 Energy: 1.2936983122430041 Energy: 1.3308434136036076 Energy: 1.4202996622712742 Energy: 1.804662562685214 Energy: 1.5357706301567848 Energy: 1.3492889336973972 Energy: 1.5054133784558106 Energy: 1.6852406808246734 Energy: 1.3276059418430166 Energy: 1.538198844035317 Energy: 1.3533706479826066 Energy: 1.4886705925256607 Energy: 1.6289080168346408 Energy: 1.253174178551541 Energy: 1.443014092663505 Energy: 1.7859532654635315 Energy: 1.492956938802111 Energy: 1.5718718747072586 Energy: 1.4095294181282503 Energy: 1.4941342814916283 Energy: 1.8237020991891963 Energy: 1.416030739321436 Energy: 1.5840720054016866 Energy: 1.3755290680942975 Energy: 1.4966464718347272 Energy: 1.5294007680548918 Energy: 1.4633745291103668 Energy: 1.2674961976497172 Energy: 1.5473636860424784 Energy: 1.5179135353532645 Energy: 1.5228278840555227 Energy: 1.443186757760276 Energy: 1.1839262087478988 Energy: 1.472892356836316 Energy: 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1.2167454539583091 Energy: 1.717330385552533 Energy: 1.1586470195551228 Energy: 1.2511796761645122 Energy: 1.2771806280200704 Energy: 1.028962393121218 Energy: 1.6914562664346198 Energy: 1.0469574032053688 Energy: 1.2697612685239166 Energy: 1.224676438684756 Energy: 1.0855413989868052 minimum gb energy = 1.0054961203801938 eV minimum distance = 2.28232172051573 Angstroms sigma value = 185 ======================================== theta = 62.96430821058772 ======================================== Energy: 1.340680851675288 Energy: 1.2285974363218264 Energy: 1.5678146574411678 Energy: 1.0126241435194252 Energy: 0.8245563747920707 Energy: 0.967986934136317 Energy: 1.019173919514405 Energy: 1.108669424505643 Energy: 1.2028147855644367 Energy: 1.1962819166242329 Energy: 1.10038277084081 Energy: 1.2241341990859353 Energy: 1.4782717735773565 Energy: 1.0270338706675484 Energy: 0.8796510451987567 Energy: 0.8159265055717075 Energy: 0.9231401682611665 Energy: 1.501824395335321 Energy: 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0.9275570059397249 Energy: 0.6811382746729232 Energy: 0.855803462739441 Energy: 0.8649632854952563 Energy: 1.5042580637272578 Energy: 1.0975705923961674 Energy: 1.1432969682053857 Energy: 1.0211897481463856 Energy: 1.17005040016575 Energy: 1.1290943224903638 Energy: 0.9637683333932553 Energy: 0.8252075347567459 Energy: 0.9825679012463008 Energy: 1.0973182153228016 Energy: 1.5676867805196661 Energy: 1.1518687690987202 minimum gb energy = 0.599771743814078 eV minimum distance = 2.3640955078725 Angstroms sigma value = 33 ======================================== theta = 69.97282751604145 ======================================== Energy: 2.1232653049065866 Energy: 1.0507628037632264 Energy: 1.087037642601073 Energy: 1.0273180367254273 Energy: 0.9769318087826742 Energy: 2.0701610811962916 Energy: 1.0112854665027164 Energy: 1.1229671592572537 Energy: 1.0591517108200592 Energy: 1.0188152578091567 Energy: 1.067557610282903 Energy: 1.0886472044636837 Energy: 1.0611087879876673 Energy: 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1.033452411856625 Energy: 1.012501501633593 Energy: 1.03481264282836 Energy: 1.6164996977107369 Energy: 1.0214719068100293 Energy: 1.0319410581847155 Energy: 1.011253779235668 Energy: 1.069410317247063 Energy: 1.6160372167744985 Energy: 1.02245971236811 Energy: 1.0133456873992466 Energy: 1.1365310841124023 Energy: 1.0829372147093257 Energy: 1.0990914424521623 Energy: 1.0036077554342224 Energy: 1.0218224572257117 Energy: 1.3420341464431602 Energy: 1.0425368557983505 Energy: 1.0964988128081443 Energy: 1.0382168592828775 Energy: 1.3025650033561047 Energy: 1.044120233481124 Energy: 1.0622189166544942 Energy: 1.0748203280610908 Energy: 1.049549331445186 Energy: 1.267972265791723 Energy: 1.0456621554754808 Energy: 1.0625952073031597 Energy: 1.0440765621786565 Energy: 1.0211989542179027 Energy: 1.011565363608442 Energy: 1.0387033762304285 Energy: 1.146219197848258 Energy: 1.1894759214672141 Energy: 1.029339935735989 Energy: 1.0202809509031399 Energy: 1.001003578351805 Energy: 1.1585003158211544 Energy: 1.2049024975052947 Energy: 0.9888923102865659 Energy: 1.0225775385477214 Energy: 1.0753446986128192 Energy: 1.0745606527731049 Energy: 1.03159244792446 Energy: 0.9901651890291632 Energy: 1.0256481480328015 Energy: 1.2327923381682564 Energy: 1.0613349528532336 Energy: 1.0051156317769647 Energy: 1.1582234925311552 Energy: 1.0702990510547168 Energy: 1.0872515674108598 Energy: 1.0964403004804817 Energy: 1.0526461744561544 Energy: 0.9886401764803571 Energy: 1.0547145315238946 Energy: 1.1347242036604352 Energy: 1.0135409151757087 Energy: 1.0769708044435258 Energy: 1.0149631427904182 Energy: 1.058636571920882 Energy: 1.1147716786799833 Energy: 1.0461844280607213 Energy: 0.9722644390133549 Energy: 0.9636001020683544 Energy: 1.011128118134861 Energy: 1.0817439077136346 Energy: 1.0436089171614888 Energy: 1.0938278372343113 minimum gb energy = 0.9636001020683544 eV minimum distance = 2.29938286879086 Angstroms sigma value = 219 ======================================== theta = 78.46304096718453 ======================================== Energy: 1.9674382410284033 Energy: 1.4188414614362315 Energy: 1.5600829531189946 Energy: 1.3771634199273843 Energy: 1.3591217121164372 Energy: 1.9684294700549756 Energy: 1.3114777965743103 Energy: 1.3461493729582916 Energy: 1.3747640793591516 Energy: 1.3584637144681537 Energy: 1.5140627011477745 Energy: 1.356406536733767 Energy: 1.2875023561804235 Energy: 1.268087076924335 Energy: 1.3166028447298586 Energy: 1.5519700010506179 Energy: 1.3442222647677606 Energy: 1.2710700622240498 Energy: 1.2682970699775165 Energy: 1.3231107836116116 Energy: 1.3113158739783595 Energy: 1.316675604186673 Energy: 1.2512745714261901 Energy: 1.3435853093930603 Energy: 1.399253994757223 Energy: 1.3112107222390097 Energy: 1.3162706352504148 Energy: 1.2515071385452605 Energy: 1.3433971541916074 Energy: 1.3978049508294024 Energy: 1.582857713360833 Energy: 1.4467710230558606 Energy: 1.4134847584561296 Energy: 1.2915168906791064 Energy: 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1.427158866255168 Energy: 1.4453204618388589 Energy: 1.275556631554887 Energy: 1.2917222770106067 Energy: 1.3628430519711923 Energy: 1.4268576197914946 Energy: 1.4448265894107066 Energy: 1.2755165223555511 Energy: 1.2722067199749287 Energy: 1.282367603804103 Energy: 1.3824937447297991 Energy: 1.4110485174803775 Energy: 1.3705802314270996 Energy: 1.247854013383912 Energy: 1.2671323903247758 Energy: 1.3918000169850653 Energy: 1.4483823416605497 Energy: 1.3348982400993903 Energy: 1.244727513803892 minimum gb energy = 1.2364422569123192 eV minimum distance = 2.29237689621125 Angstroms sigma value = 15 ======================================== theta = 88.83061719438597 ======================================== Energy: 2.238659457709825 Energy: 1.4634064675184864 Energy: 1.7410735955035042 Energy: 1.5760413469419485 Energy: 1.6601083473145921 Energy: 2.2428140106219803 Energy: 1.501304024730266 Energy: 1.7376043019492358 Energy: 1.5397670910834003 Energy: 1.5429254640512025 Energy: 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distance = 2.25305938275271 Angstroms sigma value = 293 ======================================== theta = 91.16938280561406 ======================================== Energy: 2.086751045287076 Energy: 1.660161049628831 Energy: 1.6819181974844573 Energy: 1.5430001708967167 Energy: 1.7441894237519537 Energy: 2.087571714512441 Energy: 1.4324607572697665 Energy: 1.532473284634314 Energy: 1.5457948770874297 Energy: 1.6125329589950415 Energy: 1.4704151087152313 Energy: 1.3707294545699054 Energy: 1.4052729475912298 Energy: 1.4060827084497725 Energy: 1.6068186670462488 Energy: 1.521762175174882 Energy: 1.3700368388089919 Energy: 1.3685480434597916 Energy: 1.3689373852540725 Energy: 1.4187356116689667 Energy: 1.5097662982416131 Energy: 1.434465647428566 Energy: 1.3553178684923541 Energy: 1.7046671075248974 Energy: 1.672767860771317 Energy: 1.509659250141705 Energy: 1.444964246300116 Energy: 1.393515526623396 Energy: 1.6728585050987022 Energy: 1.7646132782041475 Energy: 1.7264086944745964 Energy: 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1.6024775159530993 Energy: 1.533351820568577 Energy: 1.376329346966799 Energy: 1.7331766425828647 Energy: 1.8371915800399132 Energy: 1.6486348706048213 Energy: 1.9141335527386025 Energy: 2.0881600641125577 Energy: 1.6937836146983773 Energy: 1.8370926688829328 Energy: 1.5416683014437818 Energy: 1.9131240452583875 Energy: 2.0806671969595154 Energy: 1.7156276599421219 Energy: 1.4375786438398435 Energy: 1.369933756797932 Energy: 1.4868530226206258 Energy: 1.9138130715961215 Energy: 1.705282781082591 Energy: 1.4125287864208242 Energy: 1.3322184681761922 Energy: 1.5768375181540408 Energy: 1.98310489353432 Energy: 1.3767556127800136 Energy: 1.4291152052882048 Energy: 1.3718618191761727 Energy: 1.5470818541230207 Energy: 1.4627067191551937 Energy: 1.376400117983239 Energy: 1.414313643649199 Energy: 1.3725064402100455 Energy: 1.533109546433531 Energy: 1.440615107152657 Energy: 1.617433369689091 Energy: 1.4724749549689207 Energy: 1.4482353613887353 Energy: 1.751497048513007 Energy: 1.500486528798989 Energy: 1.50793001749337 Energy: 1.802767738350578 Energy: 1.4333113195893854 Energy: 1.7692628233186347 Energy: 1.5042601485231757 Energy: 1.4322568098858888 Energy: 1.460492134379811 Energy: 1.4836282279255235 Energy: 1.7633549410419456 Energy: 1.4669207625535297 Energy: 1.3910479647825127 Energy: 1.4604006653721755 Energy: 1.4430097250629612 Energy: 1.6151175949058778 Energy: 1.466975198233103 Energy: 1.4350133628416903 Energy: 1.4946625110570932 Energy: 1.675615091794116 Energy: 1.5089623282797424 Energy: 1.4969964131696498 Energy: 1.4317349570167606 Energy: 1.541005604620956 Energy: 1.6738918367707818 Energy: 1.507953302889291 Energy: 1.5198160119194142 Energy: 1.898180524783383 Energy: 1.4490217909403413 Energy: 1.5886003453501432 Energy: 1.6845196101817652 Energy: 1.3703219855521775 Energy: 1.7878588246434055 Energy: 1.4551792117408764 Energy: 1.6352681529926236 Energy: 1.69783113044908 Energy: 1.562420587044627 minimum gb energy = 1.3284095181994429 eV minimum distance = 2.27529605065732 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 1.4144320727533464 Energy: 1.3814310370604892 Energy: 1.6137250397853062 Energy: 1.799899689610821 Energy: 1.2378780827305054 Energy: 1.415697456390761 Energy: 1.2516027922566875 Energy: 1.6129496718314527 Energy: 1.8005450031785997 Energy: 1.2314184718969716 Energy: 1.5070302360541192 Energy: 1.2511199225624465 Energy: 1.3440056263963933 Energy: 1.261953774362199 Energy: 1.2501424613247458 Energy: 1.3476625543608896 Energy: 1.2513545615951853 Energy: 1.2237852683719799 Energy: 1.4283884125833326 Energy: 1.250241773670018 Energy: 1.2630459885011103 Energy: 1.2526020814064702 Energy: 1.3493370546730665 Energy: 1.6108745659741008 Energy: 1.3477924549975495 Energy: 1.262608768987339 Energy: 1.251434837693363 Energy: 1.3419256296472282 Energy: 1.6107183850863345 Energy: 1.3474706972350103 Energy: 1.3468046730984107 Energy: 1.2263720018426087 Energy: 1.2241141570316403 Energy: 1.2511417383049546 Energy: 1.347073625409439 Energy: 1.346001616184412 Energy: 1.2283194206167722 Energy: 1.2245065768680148 Energy: 1.2518660717859924 Energy: 1.3432641126516551 Energy: 1.4283905009061482 Energy: 1.3325226104766938 Energy: 1.4156315529335657 Energy: 1.6107601194640275 Energy: 1.6126320485935306 Energy: 1.4290822445740827 Energy: 1.3309869893351307 Energy: 1.4157886469767957 Energy: 1.9379256295750051 Energy: 1.612799588375022 Energy: 1.2621859314800594 Energy: 1.6129204749594706 Energy: 1.2505128791303253 Energy: 1.3416965101674745 Energy: 1.2236140607939376 Energy: 1.4278812600800355 Energy: 1.6128759197584197 Energy: 1.251071893243794 Energy: 1.341250771862433 Energy: 1.2238310474457046 Energy: 1.2709574160971455 Energy: 1.3468301963192642 Energy: 1.2507335707550447 Energy: 1.251006481806671 Energy: 1.6134418456391397 Energy: 1.379947026152656 Energy: 1.4487447671255267 Energy: 1.2506583131401403 Energy: 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1.2253265629157217 Energy: 1.2508473187623244 Energy: 1.3455969390494416 Energy: 1.2714823360039758 Energy: 1.2503106377299704 Energy: 1.4147618047126485 Energy: 1.252472451591259 Energy: 1.6136509127570304 Energy: 1.7999942402194768 Energy: 1.223340113438105 Energy: 1.4161469879226927 Energy: 1.2517669578784247 Energy: 1.6130933130532208 Energy: 1.8003774527014444 Energy: 1.2242452996896425 Energy: 1.347324045774292 Energy: 1.2509515225058017 Energy: 1.344433797585437 Energy: 1.261822421867501 Energy: 1.2505886960583463 Energy: 1.3477455401846956 Energy: 1.251274727720599 Energy: 1.2239046487034841 Energy: 1.4286216486813628 Energy: 1.6121652113013447 Energy: 1.2624385525273576 Energy: 1.252349074947719 Energy: 1.348682595145495 Energy: 1.6109675805198787 Energy: 1.347928596843695 Energy: 1.251640768581976 Energy: 1.252013458471152 Energy: 1.346252258482283 Energy: 1.6107326831974018 Energy: 1.3474338250334785 Energy: 1.6108440849437708 Energy: 1.2258138421159417 Energy: 1.2243834323119078 Energy: 1.2509753157710266 Energy: 1.3471913904928388 Energy: 1.610637709688644 Energy: 1.227285299622426 Energy: 1.2240466015396865 Energy: 1.2516042455958813 Energy: 1.3477840822577396 Energy: 1.4288282018999943 Energy: 1.3333715147281853 Energy: 1.4600412832964822 Energy: 1.6111246675305024 Energy: 1.612495884658727 Energy: 1.4286851842628572 Energy: 1.3315667191122431 Energy: 1.4155937029886856 Energy: 1.6126492948603068 Energy: 1.612503780252323 Energy: 1.6275594732893734 Energy: 1.612820698083025 Energy: 1.2504140135380242 Energy: 1.3416860475924597 Energy: 1.2235707662531727 Energy: 1.7979425217558977 Energy: 1.612936683108856 Energy: 1.251052655396833 Energy: 1.3410611735100277 Energy: 1.2238132869121996 Energy: 1.270650541160279 Energy: 1.346119684382266 Energy: 1.2511453682246503 Energy: 1.2512467346550782 Energy: 1.6128769533817031 Energy: 1.2714502672956052 Energy: 1.4488044284795123 Energy: 1.2505989321856643 Energy: 1.2511333525356616 Energy: 1.6131686620100156 Energy: 1.2516048009927863 Energy: 1.6286790591587477 Energy: 1.6105126647257928 Energy: 1.4154045309031413 Energy: 1.3321442272437256 Energy: 1.2521803392943844 Energy: 1.799258992809654 Energy: 1.6107029727455269 Energy: 1.4146995177733677 Energy: 1.3324886038409056 Energy: 1.2512995884671816 Energy: 1.223507454450363 Energy: 1.2617680700242075 Energy: 1.2241054441282395 Energy: 1.6273954386895715 Energy: 1.2509644918059621 Energy: 1.2505044133269743 Energy: 1.250510827935312 Energy: 1.224754895014705 Energy: 1.6268424475741794 Energy: 1.3415308109860447 Energy: 1.613080971441218 Energy: 1.7984352267444836 Energy: 1.2616475561834912 Energy: 1.414797506548019 Energy: 1.3255705669274036 Energy: 1.3263449310830657 Energy: 1.7985885786792133 Energy: 1.2521711143362646 Energy: 1.5234728263288462 Energy: 1.226015005997752 Energy: 1.2504625995063199 Energy: 1.2692977459345538 Energy: 1.6319999578506843 Energy: 1.2500358780030323 Energy: 1.2259471085495948 Energy: 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1.617416357422538 Energy: 1.6009493138432418 Energy: 1.8556617016085197 Energy: 1.5919508656060082 Energy: 1.4809065648972861 Energy: 1.66432590737833 Energy: 1.6220024875244639 Energy: 1.8630609989378937 Energy: 1.5017151556342467 Energy: 1.4863456229040006 Energy: 1.5570241053521425 Energy: 1.5581834467254563 Energy: 1.4097539572215154 Energy: 1.452376939731593 Energy: 1.6522528177171667 Energy: 1.5345938724740196 Energy: 1.4724087582945788 Energy: 1.4102390101447826 Energy: 1.4486848075278655 Energy: 1.722886507529447 Energy: 1.4450409744053458 Energy: 1.4742256564549494 Energy: 1.4335108304315187 Energy: 1.6779686874493762 Energy: 1.5102534774834986 Energy: 1.5453108526663226 Energy: 1.42604743459795 Energy: 1.4886268726725447 Energy: 1.5049881483811616 Energy: 1.5107069022744657 Energy: 1.5506408586909075 Energy: 1.4570988165505008 Energy: 1.6226680359829515 Energy: 1.520721963174683 Energy: 1.5988927533637771 Energy: 1.481602107415255 Energy: 1.889187164228639 Energy: 1.6291454332366617 Energy: 1.519168811265786 Energy: 1.5164557088649913 Energy: 1.4821466829644334 Energy: 1.8881017219802916 Energy: 1.775884908375771 Energy: 1.7838574974558103 Energy: 1.6942052126640454 Energy: 1.689736355982174 Energy: 2.139943118728083 Energy: 1.7605562673591169 Energy: 1.8306640823080558 Energy: 1.6616162922326154 Energy: 1.6270378629503055 Energy: 2.1400339275526052 Energy: 1.5944122610170381 Energy: 1.6944428120467152 Energy: 1.693236180116425 Energy: 1.6675262312414239 Energy: 1.3175109455214407 Energy: 1.5776013280210217 Energy: 1.6935959933232885 Energy: 1.6933262572814642 Energy: 1.7036359042755964 Energy: 1.329079864228049 Energy: 1.2983077101271074 Energy: 1.612136183905771 Energy: 1.3699725269222927 Energy: 1.3370918267779701 Energy: 1.3207721116613302 Energy: 1.3124383457925064 Energy: 1.6353531414477724 Energy: 1.346957456610318 Energy: 1.3403298488683355 Energy: 1.3046610258018385 Energy: 1.3765073048024228 Energy: 2.0241503610324294 Energy: 1.6347414194081547 Energy: 1.2880330993522173 Energy: 1.31695221495661 Energy: 1.5457302970203481 Energy: 1.6502735190512863 Energy: 1.5412998808513618 Energy: 1.2901441319668299 Energy: 1.3187719103119393 Energy: 1.6382609223221138 Energy: 1.810706872446585 Energy: 1.6130692521716725 Energy: 1.7968064997676298 Energy: 1.5646505152286185 Energy: 1.6844910479838795 Energy: 1.7994624593068467 Energy: 1.5996371474381743 Energy: 1.8967729313895498 Energy: 1.5453755463487744 Energy: 1.5066916503957786 Energy: 1.3324379450362942 Energy: 1.5753855084111206 Energy: 1.6959470966939143 Energy: 1.6204895264951735 Energy: 1.4192189870066756 Energy: 1.3436944192602835 Energy: 1.5061556850659306 Energy: 1.6976855391634376 Energy: 1.619412050651077 Energy: 1.3001609151736686 Energy: 1.346020377610866 Energy: 1.301049998138744 Energy: 1.8488521635783979 Energy: 1.3235801931257267 Energy: 1.3058124571379397 Energy: 1.3491861790398556 Energy: 1.4581774739631286 Energy: 1.6682667546044452 Energy: 1.3306190659842967 Energy: 1.3096720428446824 Energy: 1.704533396505298 Energy: 1.591015193821103 Energy: 1.5115341004710559 Energy: 1.5744163051680908 Energy: 1.321656202430119 Energy: 1.5960994697317723 Energy: 1.5937749119311009 Energy: 1.5610883019954311 Energy: 1.5867679304449553 Energy: 2.0412149928458936 Energy: 1.701028010076082 Energy: 1.7531258045543077 Energy: 1.6338740779733092 Energy: 1.732760893539653 Energy: 2.0984821714466695 Energy: 1.5939721701479228 Energy: 1.8948837447833773 Energy: 1.5911318309745457 Energy: 1.7591872605905046 minimum gb energy = 1.2880330993522173 eV minimum distance = 2.24549400688915 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 1.9687749466884101 Energy: 1.6502708571723013 Energy: 1.6316498031117073 Energy: 1.5678304017750693 Energy: 1.5689578235068786 Energy: 1.9590507668657684 Energy: 1.6203217214054002 Energy: 1.601282786099583 Energy: 1.4812704586643033 Energy: 1.594871691661452 Energy: 1.4210158174448337 Energy: 1.5669949560339067 Energy: 1.5611709673809258 Energy: 1.4767938061882742 Energy: 1.772424869172144 Energy: 1.3394421425458882 Energy: 1.553195704983313 Energy: 1.5654028836718104 Energy: 1.570915431394671 Energy: 1.8577460215020696 Energy: 1.3167921719132898 Energy: 1.3660428876743669 Energy: 1.58175409058202 Energy: 1.3019474928982042 Energy: 1.4155144598702483 Energy: 1.315873493173525 Energy: 1.6295149461855774 Energy: 1.6127638793347963 Energy: 1.3006766865899462 Energy: 1.3675233529990942 Energy: 1.4051056794718415 Energy: 1.468971658894904 Energy: 1.8213225074595025 Energy: 1.4897028886055494 Energy: 1.4011211109939252 Energy: 1.4593364818874408 Energy: 1.4992235427598508 Energy: 1.810182045399676 Energy: 1.3727725924989795 Energy: 1.3982333318026103 Energy: 1.5452652811555971 Energy: 1.6167316492787398 Energy: 1.8071765387184844 Energy: 1.3969966215514447 Energy: 1.7660882227446824 Energy: 1.459211246447554 Energy: 1.6753441454270381 Energy: 1.8156385708299612 Energy: 1.463663339389773 Energy: 1.7692890333566234 Energy: 1.640992974357252 Energy: 1.2937140047482398 Energy: 1.575423766447089 Energy: 1.5114216294793696 Energy: 1.961233427330804 Energy: 1.6191549525606121 Energy: 1.2991090522334816 Energy: 1.5717817430528525 Energy: 1.4946952536233893 Energy: 1.961009512849093 Energy: 1.3284200928301777 Energy: 1.331428557541735 Energy: 1.3560085685085919 Energy: 1.3887238727813869 Energy: 1.5043941768316598 Energy: 1.3514312859948292 Energy: 1.3550366693839115 Energy: 1.3624602954440503 Energy: 1.6864636110116953 Energy: 1.5537882435831452 Energy: 1.51442266302739 Energy: 1.333047517123986 Energy: 1.278940744162671 Energy: 1.7595643179387668 Energy: 1.5235208279278654 Energy: 1.5075413080517412 Energy: 1.369315153494994 Energy: 1.3322296535929898 Energy: 1.764872935228483 Energy: 1.5219261219144304 Energy: 1.392295103099066 Energy: 1.7934663659135464 Energy: 1.6203253347526303 Energy: 1.5992391507788126 Energy: 1.307207527087921 Energy: 1.3916488500742135 Energy: 1.9265736181041346 Energy: 1.5703333003937656 Energy: 1.6014877355726074 Energy: 1.3101846837659514 Energy: 1.6072607977946292 Energy: 1.830788542770761 Energy: 1.4470749699155394 Energy: 1.7065005691115338 Energy: 1.551451482202338 Energy: 1.5952795874587047 Energy: 1.836266021741177 Energy: 1.445734938725718 Energy: 1.7045632283512373 Energy: 1.5541433775161337 Energy: 1.303107893833208 Energy: 1.2772046083467403 Energy: 1.5773958377656183 Energy: 1.803382355706502 Energy: 1.6003405566903073 Energy: 1.3139546707420457 Energy: 1.2805163112435847 Energy: 1.5786171388374604 Energy: 1.8468376450723498 Energy: 1.4600141026700622 Energy: 1.2359588389600642 Energy: 1.2320158914379382 Energy: 1.28650831375232 Energy: 1.7316737019855157 Energy: 1.2626947843032434 Energy: 1.2285427054725735 Energy: 1.229024125443323 Energy: 1.4758429508266504 Energy: 1.6355714263330106 Energy: 1.237948038657876 Energy: 1.2624972051684589 Energy: 1.410221060865602 Energy: 1.7572883989007382 Energy: 1.633596842683145 Energy: 1.593582886698716 Energy: 1.3270585965382096 Energy: 1.5451870976420348 Energy: 1.7752489094233588 Energy: 1.546911737122216 Energy: 1.5906966196120487 Energy: 1.6108796746352854 Energy: 1.648800578301421 Energy: 1.6735144423036339 Energy: 1.3125677478992606 Energy: 1.2678490156988198 Energy: 1.5455175398979946 Energy: 1.6663907143089582 Energy: 1.659744860321222 Energy: 1.3105319071354138 Energy: 1.4731814197114717 minimum gb energy = 1.2285427054725735 eV minimum distance = 2.26382955504919 Angstroms sigma value = 33