Model name: model_name=Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 a1: a1=[1, 0, 0] a2: a2=[0, 1, 0] a3: a3=[0, 0, 1] Species: species=Mo Lattice type: short_name=bcc Lattice constant (meters) and cohesive energy (J): a=3.082927376031875 cohesive_energy=6.489023218313714 mass=95.95 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=90.0 Max. denominator: max_denominator=8 Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[1.8771902532261e-19, 3.48710540036832e-19, 4.6572871485429e-19, 5.56440751518102e-19, 6.299870677252379e-19, 6.91339217571e-19, 7.434756474179939e-19, 7.88333388816726e-19, 8.272390440201479e-19, 8.6114590812549e-19, 8.90765347558248e-19, 9.16642102373982e-19, 9.39200749380702e-19, 9.58787358731352e-19, 9.75679106983614e-19, 9.901371489288299e-19, 1.0024594894209238e-18, 1.0128079482999299e-18, 1.021310699696568e-18, 1.0280798959752178e-18, 1.03321166773392e-18, 1.0367893281576418e-18, 1.038888179548182e-18, 1.0395739111475338e-18, 1.0388321033659919e-18, 1.0364240318850898e-18, 1.032032465731296e-18, 1.0252792912189859e-18, 1.0157014793009338e-18, 1.002744676861776e-18, 9.85724754478794e-19, 9.638021715957718e-19, 9.3594352428378e-19, 9.00852651645912e-19, 8.569946684667959e-19, 8.025030389678219e-19, 7.347822370019099e-19, 6.503331088004039e-19, 5.44583042249868e-19, 4.11362055132768e-19, 2.4224109617763e-19, 2.55369331516626e-20, -2.5518668338035e-19, -6.23571952482702e-19, -1.1144548404907919e-18, -1.7812358946158397e-18, -2.70779066382438e-18, -4.0307559758172e-18, -5.9829120737481596e-18, -8.98114531778406e-18, -1.382579100190692e-17, -2.2190947469216998e-17, -3.79823208092478e-17, -7.185762203489999e-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: 0.017206237090567705 Energy: 0.017348654747079997 Energy: 1.3546193412863068 Energy: 0.8137390098443368 Energy: 0.017348654747079997 Energy: 0.28239133844826914 Energy: 0.8240428938796741 Energy: 0.28239133844826914 Energy: 1.3546152298599834 Energy: 0.8240452075071394 Energy: 1.6043942579689303 Energy: 0.8223320523435538 Energy: 0.8179015456013696 Energy: 0.2823913384474067 Energy: 0.8222806051683341 Energy: 0.28239133844826914 minimum gb energy = 0.017206237090567705 eV minimum distance = 2.62479951697084 Angstroms sigma value = 1 ======================================== theta = 14.250032697803595 ======================================== Energy: 0.7660571340480536 Energy: 0.06671899069519563 Energy: 0.12839712014283677 Energy: 0.22295267901274488 Energy: 0.7591946914982747 Energy: -0.05545098557326714 Energy: -0.03728796598048047 Energy: -0.055450985571175344 Energy: 0.7219853134932536 Energy: -0.04492544745684908 Energy: -0.04634313335580968 Energy: -0.044925447457894986 Energy: 0.7242118856074272 Energy: -0.057137498228423435 Energy: -0.044528246426230295 Energy: -0.057137498226331636 Energy: 0.5734338678394395 Energy: 0.15383321864377983 Energy: 0.1918777907128898 Energy: 0.15383321864587163 Energy: 0.6637077937361008 Energy: -0.05247710260085309 Energy: 0.22261527779531834 Energy: -0.05247710259980718 Energy: 0.6788042065834528 Energy: 0.16129025626026364 Energy: 0.2654748531463302 Energy: 0.16129025626235544 Energy: 0.4887499552632252 Energy: -0.05218722028746661 Energy: 0.2229458251218226 Energy: -0.05218722028746661 Energy: 0.39448367700230924 Energy: 0.03391089612058497 Energy: 0.5063945297739918 Energy: 0.03391089611953907 Energy: 0.44378857991850995 Energy: 0.042561751585989294 Energy: 0.4314255853169668 Energy: 0.04256175158494339 Energy: 0.5608917996019538 Energy: -0.05392111180298178 Energy: 0.3894219299150476 Energy: -0.05392111180298178 Energy: 0.2239953467052737 Energy: -0.049641624249786374 Energy: 0.4493772825050997 Energy: -0.04964162424874047 Energy: 0.2722616603457789 Energy: 0.05174720653058643 Energy: 0.6687496300215966 Energy: 0.05174720653163233 Energy: 0.24151224926014628 Energy: -0.05205774871769395 Energy: 0.6829332950997544 Energy: -0.05205774871978575 Energy: 0.20543768081515357 Energy: 0.17204098585221658 Energy: 0.686352729312382 Energy: 0.1720409858532625 Energy: -0.03214150787699625 Energy: -0.07480827301421532 Energy: 0.7204683613176067 Energy: -0.07480827301003172 Energy: -0.03505611398805904 Energy: -0.04550344418723781 Energy: 0.7894894136040538 Energy: -0.04550344418723781 Energy: -0.020749233033802876 Energy: -0.05677889176809906 Energy: 0.7819443169615437 Energy: -0.05677889176809906 Energy: -0.056659044939595955 Energy: -0.06489814194471749 Energy: 0.7028040227139547 Energy: -0.06489814193216667 Energy: 0.07058602266671264 Energy: -0.06275752988791668 Energy: 0.7365201211377592 Energy: -0.06275752989210027 Energy: 0.10004757727426786 Energy: -0.004435801695356995 Energy: 0.7463999873078954 Energy: -0.004435801681760272 Energy: 0.0453976823584629 Energy: -0.0704267955119059 Energy: 0.6200836615907318 Energy: -0.0704267955119059 Energy: 0.08130101988492748 Energy: 0.021657215540325073 Energy: 0.5515756472393056 Energy: 0.021657215539279174 Energy: 0.3771222401494626 Energy: -0.04370953880517529 Energy: 0.6090939839571176 Energy: -0.04370953880203758 Energy: 0.3729614322670802 Energy: 0.0445686442475268 Energy: 0.6370364560921913 Energy: 0.044568644245435 Energy: 0.32515391263609 Energy: 0.04329888822419757 Energy: 0.3227889352324755 Energy: 0.04329888822628938 Energy: 0.34029758509697333 Energy: -0.02421461851613298 Energy: 0.3395224463305963 Energy: -0.024214618519270686 Energy: 0.6000340855749194 Energy: -0.044389244994928724 Energy: 0.340206772613566 Energy: -0.04438924499179102 Energy: 0.708448320846442 Energy: -0.043722542806890544 Energy: 0.41156781800366293 Energy: -0.04372254280898235 Energy: 0.5707971356092314 Energy: -0.06861476777001359 Energy: 0.08629505982191957 Energy: -0.06861476777105949 Energy: 0.643739107790935 Energy: -0.005475565412545166 Energy: 0.08498834801214633 Energy: -0.005475565416728773 Energy: 0.7313847458437313 Energy: -0.013105105516243276 Energy: 0.07424015328914164 Energy: -0.013105105535069508 Energy: 0.8498231997541505 Energy: -0.067061410084756 Energy: -0.005803975791753156 Energy: -0.06706141008371008 minimum gb energy = -0.07480827301421532 eV minimum distance = 2.5697091788658 Angstroms sigma value = 1 ======================================== theta = 16.26020470831196 ======================================== Energy: 2.0895325570902963 Energy: 0.779231726338321 Energy: 0.317785185139455 Energy: -0.03427165049750587 Energy: 0.6398820372616535 Energy: 0.11897021310531791 Energy: -0.036088708323557185 Energy: 0.11897021310889544 Energy: 0.7909770528625882 Energy: 0.21377855887430527 Energy: -0.035230169676253774 Energy: 0.21377855888265282 Energy: 0.7932600295032629 Energy: 0.11884601658218703 Energy: -0.03498222238244577 Energy: 0.11884601657866371 Energy: 0.5147516120656166 Energy: 0.3697968096482819 Energy: 0.1842040772638436 Energy: 0.36979680965305195 Energy: 0.7941929572479316 Energy: -0.03479054120838263 Energy: 0.20402474615530775 Energy: -0.034790541211960166 Energy: 0.7920525377759854 Energy: 0.0835248299433334 Energy: 0.145952982642686 Energy: 0.0835248299409484 Energy: 0.6262883590607397 Energy: -0.03595384160852495 Energy: 0.14773087294058188 Energy: -0.03595384160852495 Energy: 0.5594942557931261 Energy: 0.18362317803689032 Energy: 0.5199183560040411 Energy: 0.1836231780356978 Energy: 0.5166721862548556 Energy: 0.08569501869167892 Energy: 0.5950625105424511 Energy: 0.08569501869287142 Energy: 0.5103795866065916 Energy: -0.03578725752623016 Energy: 0.28767352337580926 Energy: -0.035787257522652625 Energy: 0.14737401204773098 Energy: -0.0361713665842457 Energy: 0.288241024356058 Energy: -0.03617136658186068 Energy: 0.1465827058243893 Energy: 0.08343702193753813 Energy: 0.7555790311243878 Energy: 0.08343702193753813 Energy: 0.14955133302196433 Energy: -0.03583746770844702 Energy: 0.7926138502964201 Energy: -0.0358374677072545 Energy: 0.2495813603344954 Energy: 0.3693643144874187 Energy: 0.643908158998382 Energy: 0.3693643144921887 Energy: 0.0958505938053598 Energy: 0.11791039560177452 Energy: 0.6463448897223163 Energy: 0.11791039560177452 Energy: -0.03290521876876005 Energy: 0.21381800029958772 Energy: 0.80798090675427 Energy: 0.2138180002983952 Energy: -0.035641783294828484 Energy: -0.03497310660782857 Energy: 0.79048503961405 Energy: -0.034973106606636065 Energy: -0.004834396884029322 Energy: 0.1184359137376856 Energy: 0.529577248698463 Energy: 0.1184359137376856 Energy: 0.20355459077411084 Energy: 0.11813960213764685 Energy: 0.7932345144943191 Energy: 0.11813960213764685 Energy: 0.14671845590180624 Energy: -0.03577609788261611 Energy: 0.791699068330734 Energy: -0.03577609788500113 Energy: 0.14659123901176566 Energy: -0.03584002186731945 Energy: 0.6230334080059513 Energy: -0.0358400218625494 Energy: 0.15723402961155014 Energy: 0.1824843432104686 Energy: 0.5604310653072065 Energy: 0.1824843432092761 Energy: 0.6120159151224619 Energy: 0.08569732822253516 Energy: 0.5409198685335821 Energy: 0.08569732821776511 Energy: 0.28126803815106977 Energy: -0.034967120035280005 Energy: 0.5154480425321986 Energy: -0.034967120028124944 Energy: 0.2881687643913949 Energy: -0.03586906094149528 Energy: 0.1473026542704935 Energy: -0.03586906094149528 Energy: 0.6103530479967813 Energy: 0.08305022326847178 Energy: 0.14629860824040217 Energy: 0.08305022327562683 Energy: 0.7921754971420925 Energy: -0.03589617291561224 Energy: 0.14913552508191552 Energy: -0.035896172909649686 Energy: 0.6373092048005299 Energy: 0.1175290989288563 Energy: 0.3705869599661002 Energy: 0.1175290989288563 minimum gb energy = -0.0361713665842457 eV minimum distance = 2.56528739213068 Angstroms sigma value = 25 ======================================== theta = 18.924644416051233 ======================================== Energy: 1.8828104982498937 Energy: 0.5096578259139608 Energy: 0.31257787925611336 Energy: 0.31477220047317417 Energy: 1.0440300704372123 Energy: 0.22617423395817715 Energy: 0.24468155058158464 Energy: 0.2261742339567909 Energy: 0.8667879698899453 Energy: 0.1568671740213262 Energy: 0.21047534438078028 Energy: 0.15686717401855366 Energy: 0.9564792405340672 Energy: 0.2088230224623095 Energy: 0.21320061486874078 Energy: 0.20882302246369575 Energy: 0.746162471347477 Energy: 0.47066390728869145 Energy: 0.543328540906274 Energy: 0.47066390728314633 Energy: 0.9493712646692468 Energy: 0.21364090075351427 Energy: 0.574299156902318 Energy: 0.21364090075628683 Energy: 0.9423754835540277 Energy: 0.355851173616073 Energy: 0.5922434693389947 Energy: 0.35585117361052787 Energy: 0.6005497864232933 Energy: 0.30262695975388376 Energy: 0.6009414659987995 Energy: 0.3026269597511112 Energy: 0.5820250573810023 Energy: 0.35913462533430685 Energy: 0.9123221647976218 Energy: 0.35913462533430685 Energy: 0.5789844308910034 Energy: 0.22198162912800093 Energy: 0.8756909994245542 Energy: 0.22198162912800093 Energy: 0.5627426713121377 Energy: 0.2536619209141005 Energy: 0.8911870961741821 Energy: 0.2536619209141005 Energy: 0.25222893895393955 Energy: 0.25262233947476104 Energy: 0.8827468168175558 Energy: 0.25262233947614726 Energy: 0.2106372957655178 Energy: 0.1575382790213137 Energy: 0.8733195069513376 Energy: 0.1575382790213137 Energy: 0.20787396270273242 Energy: 0.20775585116932338 Energy: 0.8810715238655258 Energy: 0.20775585116932338 Energy: 0.23227604189428305 Energy: 0.24691597738424556 Energy: 0.7362690244132091 Energy: 0.24691597738424556 Energy: 0.39643246422502526 Energy: 0.20312147559215993 Energy: 0.927404947551329 Energy: 0.20312147559354618 Energy: 0.38795189271181113 Energy: 0.20960506084964522 Energy: 0.8695622844988261 Energy: 0.2096050608579313 Energy: 0.37173568788651473 Energy: 0.21020250244889674 Energy: 0.8059465603052577 Energy: 0.21020250245305555 Energy: 0.450883621314698 Energy: 0.2556732462661032 Energy: 0.5453275947989514 Energy: 0.25567324627161675 Energy: 0.7341451922927963 Energy: 0.3704548683892893 Energy: 0.7580675433348225 Energy: 0.3704548683865168 Energy: 0.6724948544572756 Energy: 0.23649916061210427 Energy: 0.7536786836430982 Energy: 0.23649916060933174 Energy: 0.6359898843226518 Energy: 0.23670463420011142 Energy: 0.3835425881136558 Energy: 0.2367046342014977 Energy: 0.7625856245628584 Energy: 0.2557321046648363 Energy: 0.4623485383297853 Energy: 0.25573210466345003 Energy: 0.8629126663329203 Energy: 0.24125735720060518 Energy: 0.3671067001624949 Energy: 0.24125735720060518 Energy: 0.801142025794222 Energy: 0.23593577582443384 Energy: 0.3171619620966979 Energy: 0.23593577582166128 minimum gb energy = 0.15686717401855366 eV minimum distance = 2.56966818948316 Angstroms sigma value = 9 ======================================== theta = 22.619864948040426 ======================================== Energy: 1.7154821870854504 Energy: 0.24879306568805096 Energy: 0.4158736119725953 Energy: 0.13046939867550006 Energy: 0.6859620267818822 Energy: 0.1412748437663355 Energy: 0.14575567905445252 Energy: 0.1412748437977561 Energy: 0.7021598101519217 Energy: 0.1602930051372974 Energy: 0.1332450023968125 Energy: 0.16029300511910655 Energy: 1.0243187633051252 Energy: 0.14195557043904405 Energy: 0.1398824163471185 Energy: 0.14195557043904405 Energy: 0.4709427632778449 Energy: 0.13976589562171576 Energy: 0.37596147379465217 Energy: 0.13976589561840833 Energy: 0.7251074489301625 Energy: 0.30177000793028885 Energy: 0.5229108668903252 Energy: 0.30177000792863506 Energy: 0.7200536668035138 Energy: 0.30390030759834713 Energy: 0.03617130500603971 Energy: 0.303900307562003 Energy: 0.5195985021431763 Energy: 0.2966934502182938 Energy: 0.5532990845609679 Energy: 0.2966934477272338 Energy: 0.49159697836659544 Energy: 0.2444968805380802 Energy: 0.7184915721959363 Energy: 0.24449688055296365 Energy: 0.5207164018889897 Energy: 0.14091374002049695 Energy: 0.7226389024200477 Energy: 0.14091374001884324 Energy: 0.46267885820809856 Energy: 0.14035715686780456 Energy: 0.8023894186083115 Energy: 0.14035715686780456 Energy: 0.1423706054289895 Energy: 0.1396168415681645 Energy: 0.6862567598887606 Energy: 0.13961684156651075 Energy: 0.14208229056414443 Energy: 0.1607855907658441 Energy: 0.7079605861400481 Energy: 0.16078559075426807 Energy: 0.14000062916543463 Energy: 0.1395207700612868 Energy: 0.7198257196026048 Energy: 0.1395207700612868 Energy: 0.15891254841327299 Energy: 0.14479416305662957 Energy: 0.4708912713124107 Energy: 0.14479416305993703 Energy: 0.46194009863866337 Energy: 0.2423757987704176 Energy: 1.0258736841026748 Energy: 0.24237579819684124 Energy: 0.03479346388093147 Energy: 0.3175651271796461 Energy: 0.7194715267518212 Energy: 0.3175651271465717 Energy: 0.03740672483368297 Energy: 0.30006648741940767 Energy: 0.5232462650961031 Energy: 0.3000664873466818 Energy: 0.7196475611810902 Energy: 0.24236010999539745 Energy: 0.4841443266991389 Energy: 0.24236011000531973 Energy: 0.7178656661822469 Energy: 0.1406710327128328 Energy: 0.5229905720236241 Energy: 0.14067103271117906 Energy: 0.8111771919300438 Energy: 0.14043454531581182 Energy: 0.458822147887228 Energy: 0.14043454531746555 minimum gb energy = 0.03479346388093147 eV minimum distance = 2.57750184467265 Angstroms sigma value = 25 ======================================== theta = 28.072486935852957 ======================================== Energy: 1.1128200295342814 Energy: 0.6024591229139212 Energy: 0.5831967516135057 Energy: 0.5553314910525952 Energy: 0.4205275610012875 Energy: 0.6390033071263469 Energy: 0.628154055821242 Energy: 0.6390033071243018 Energy: 0.618616610011953 Energy: 0.4626695884486024 Energy: 0.2902706416361064 Energy: 0.46266958844655726 Energy: 0.5434919173913205 Energy: 0.4150643257507329 Energy: 0.3924973883153277 Energy: 0.41506432574868773 Energy: 0.7471335185850642 Energy: 0.510430836634827 Energy: 0.46979024267086744 Energy: 0.5104308364099547 Energy: 0.5436265763151281 Energy: 0.5058425037000411 Energy: 0.41348368565774746 Energy: 0.5058425099696978 Energy: 0.46797724721126477 Energy: 0.5118926595091716 Energy: 1.00869884708859 Energy: 0.5118926593272471 Energy: 0.39258898556397004 Energy: 0.4142463965870019 Energy: 0.6692895110338308 Energy: 0.41424639659109214 Energy: 0.30124893655082896 Energy: 0.4243022824412542 Energy: 0.6150544726533348 Energy: 0.4243022824412542 Energy: 0.5672466231647516 Energy: 0.6277462328225734 Energy: 0.6065631151642767 Energy: 0.6277462328225734 Energy: 0.4506820879572735 Energy: 0.4145157034918612 Energy: 0.8971566221705006 Energy: 0.4145157034877709 Energy: 0.5100348017020793 Energy: 0.630709550154878 Energy: 0.6847134020314999 Energy: 0.630709545019763 Energy: 0.5463617973878768 Energy: 0.31248017548409124 Energy: 0.5974731702130641 Energy: 0.3124796792119113 Energy: 0.5245739380792945 Energy: 0.3233403200823642 Energy: 0.5746610011306752 Energy: 0.3233403200823642 Energy: 0.6550588247484963 Energy: 0.3407727506214597 Energy: 0.659561591192043 Energy: 0.34077275063986595 Energy: 0.6053173531539134 Energy: 0.32312037948611383 Energy: 0.654503467894842 Energy: 0.323120379459527 Energy: 0.7544767254263124 Energy: 0.4739564689604891 Energy: 0.3783910628483505 Energy: 0.47395646896457944 minimum gb energy = 0.2902706416361064 eV minimum distance = 2.5441576998262 Angstroms sigma value = 17 ======================================== theta = 31.890791801845708 ======================================== Energy: 1.5147753755427444 Energy: 0.5286623096992112 Energy: 0.4415576382975268 Energy: 0.3380926301778245 Energy: 0.376402676945677 Energy: 0.43355892647350464 Energy: 0.4200784930233758 Energy: 0.4335589257186814 Energy: 0.4469455749451605 Energy: 0.15747683463967152 Energy: 0.1318948564988541 Energy: 0.15747683463619672 Energy: 0.39706848969418673 Energy: 0.273173757199354 Energy: 0.20418906236755208 Energy: 0.2731737572259942 Energy: 0.5295345244458802 Energy: 0.3012342002930432 Energy: 0.3940650438529451 Energy: 0.3012342001575783 Energy: 0.4570446254336814 Energy: 0.3693646700624432 Energy: 0.46007500077838603 Energy: 0.3693646700901891 Energy: 0.44702610746660326 Energy: 0.3352985669063649 Energy: 0.4111889986173731 Energy: 0.33529856524266866 Energy: 0.2933813749992646 Energy: 0.29369256733528404 Energy: 0.4957166337478982 Energy: 0.2936925655349646 Energy: 0.12716369813667608 Energy: 0.16869073987595623 Energy: 0.3956260686296824 Energy: 0.16869073986900662 Energy: 0.18940417520131017 Energy: 0.19098488323105897 Energy: 0.4417827557277814 Energy: 0.19098488323105897 Energy: 0.3189835564544446 Energy: 0.6722678984866263 Energy: 0.5540794884602963 Energy: 0.6722678984935759 Energy: 0.35475802259565337 Energy: 0.6350186826225841 Energy: 0.43665609729490834 Energy: 0.6350186826133178 Energy: 0.3898874889175927 Energy: 0.6379309079585115 Energy: 0.35214013535723854 Energy: 0.6379309079168138 Energy: 0.38508880946600355 Energy: 0.6081305999257367 Energy: 0.3189749110786395 Energy: 0.6081305999199981 Energy: 0.44386781021707605 Energy: 0.19094091177992295 Energy: 0.12979363076797376 Energy: 0.1909409117729733 Energy: 0.4527146216156887 Energy: 0.19709460537998577 Energy: 0.1725140450136685 Energy: 0.19709460540083465 Energy: 0.3909882883219231 Energy: 0.29193550482189967 Energy: 0.2952582443607581 Energy: 0.2919455019615736 Energy: 0.4140920279946359 Energy: 0.4919310406159499 Energy: 0.3651063809378069 Energy: 0.4919310335362904 Energy: 0.369582104708189 Energy: 0.3225712836260569 Energy: 0.3702191039757477 Energy: 0.3225712835681434 Energy: 0.2918029849531181 Energy: 0.36885538735330703 Energy: 0.6046729439201591 Energy: 0.36885538736367884 Energy: 0.12668570545549196 Energy: 0.21181134202349242 Energy: 0.36981413375018074 Energy: 0.21181134200611837 Energy: 0.13327019752199182 Energy: 0.17474612296860687 Energy: 0.5032771468635667 Energy: 0.17474612296976513 Energy: 0.4404089801750918 Energy: 0.44122042447167836 Energy: 0.4411618378845846 Energy: 0.441220424453146 Energy: 0.49226600586681535 Energy: 0.4686108027188977 Energy: 0.3774295621279086 Energy: 0.46861080180539155 Energy: 0.4696369962928951 Energy: 0.46323114535443893 Energy: 0.49088698722228996 Energy: 0.46323114950383437 Energy: 0.27059714914587657 Energy: 0.1681732631372868 Energy: 0.4784909264199022 Energy: 0.16817326314307818 Energy: 0.34558920742109256 Energy: 0.46652492931801404 Energy: 0.2647816367595632 Energy: 0.46652492930179823 Energy: 0.44420400616526334 Energy: 0.20438136346044797 Energy: 0.2656839799833444 Energy: 0.20438136346044797 Energy: 0.506948229644577 Energy: 0.48504863665346387 Energy: 0.488717443571134 Energy: 0.48504863665346387 Energy: 0.3626493303263066 Energy: 0.4290185490900313 Energy: 0.47400843682696214 Energy: 0.4290185491143023 minimum gb energy = 0.12668570545549196 eV minimum distance = 2.51748089964337 Angstroms sigma value = 53 ======================================== theta = 36.86989764584402 ======================================== Energy: 0.4084723514472112 Energy: 0.3990286536756517 Energy: 0.484885511848401 Energy: 0.409297744643597 Energy: 0.3621539869593683 Energy: 0.46019544367831705 Energy: 0.48527284395172327 Energy: 0.4601856363603439 Energy: 0.3849210969597137 Energy: 0.347791702033242 Energy: 0.48551578135496803 Energy: 0.3477917004367137 Energy: 0.39331080465197893 Energy: 0.38453842395195614 Energy: 0.3440906899333891 Energy: 0.3845381823297243 Energy: 0.2810128767101811 Energy: 0.25937681211738023 Energy: 0.3904771450167741 Energy: 0.25937685194307686 Energy: 0.3743032439246288 Energy: 0.41900675852136077 Energy: 0.3870991088345754 Energy: 0.4190067134208907 Energy: 0.39113730735984165 Energy: 0.5832757410639814 Energy: 0.40797260368943095 Energy: 0.5851941944961525 Energy: 0.4854671977497667 Energy: 0.5731328446142464 Energy: 0.40969461479831004 Energy: 0.573132844651578 Energy: 0.4848945187636001 Energy: 0.47725513119183427 Energy: 0.3763528185086959 Energy: 0.4772549915939667 Energy: 0.46945903375537396 Energy: 0.38528020286366527 Energy: 0.3689868038824854 Energy: 0.38526956515498456 Energy: 0.33124173167837195 Energy: 0.34020879987054925 Energy: 0.2992536692935835 Energy: 0.3402088005688789 Energy: 0.37630412323584234 Energy: 0.4009642728034685 Energy: 0.37134736667697416 Energy: 0.4009641881545004 Energy: 0.40967204031191634 Energy: 0.4714891945511669 Energy: 0.3729705404706714 Energy: 0.47148916000284946 minimum gb energy = 0.25937681211738023 eV minimum distance = 2.57859667357736 Angstroms sigma value = 9 ======================================== theta = 41.112090439166934 ======================================== Energy: 0.8828837960536374 Energy: 0.3125046670163924 Energy: 0.4982719263834053 Energy: 0.39370140594087366 Energy: 0.5245700570075574 Energy: 0.31661345769497823 Energy: 0.3293601013053704 Energy: 0.31661345820598336 Energy: 0.41179001480397714 Energy: 0.028867103985115886 Energy: 0.15611240794091283 Energy: 0.028867104011718128 Energy: 0.12409266305146319 Energy: 0.2746193214163862 Energy: 0.05152331983863737 Energy: 0.27461932142132084 Energy: 0.05752097059695773 Energy: 0.050546044496301935 Energy: 0.3462212430148182 Energy: 0.05054604449531501 Energy: 0.25845245947579865 Energy: 0.2628762740778636 Energy: 0.4619666672085635 Energy: 0.26287627407983744 Energy: 0.3294958537969386 Energy: 0.33111403704549813 Energy: 0.39233107288633284 Energy: 0.33111403705832826 Energy: 0.4340520742884147 Energy: 0.32339133800947684 Energy: 0.4008055448613202 Energy: 0.32339133798677744 Energy: 0.30233388319069493 Energy: 0.27467179276431003 Energy: 0.3877364210785463 Energy: 0.27467179275542764 Energy: 0.124915515978507 Energy: 0.3347484683678966 Energy: 0.01830466000274742 Energy: 0.33474846837085737 Energy: 0.20547777779392837 Energy: -0.07894644666240637 Energy: -0.06969748024096088 Energy: -0.07894644666141942 Energy: 0.5545115557686059 Energy: 0.1893535236015154 Energy: 0.058670503653659306 Energy: 0.1893535795385736 Energy: 0.4470137046448055 Energy: 0.1473176306820184 Energy: 0.14649509193138957 Energy: 0.14731763068103146 Energy: 0.4501560471210624 Energy: 0.14683278163686442 Energy: 0.42025644857301425 Energy: 0.14683278163489055 Energy: 0.4428760154640887 Energy: 0.1496451688630606 Energy: 0.42802923969565276 Energy: 0.14964516886602142 Energy: -0.02565561416883451 Energy: 0.09909960991711905 Energy: 0.2886814799484411 Energy: 0.09909960991218442 Energy: -0.0282168826024189 Energy: -0.029107637327166733 Energy: 0.35720113179659857 Energy: -0.029107637327166733 Energy: 0.04138108323409755 Energy: 0.0158786795653911 Energy: 0.5650821992581324 Energy: 0.015878679563417243 Energy: 0.0395028507745393 Energy: 0.039115403306355975 Energy: 0.46130828904912397 Energy: 0.03911540330142133 Energy: 0.04277734722502248 Energy: 0.04199505346034606 Energy: 0.3725251672402812 Energy: 0.04199505346330684 Energy: 0.43532607171579396 Energy: 0.040069848754308794 Energy: 0.43942177496612245 Energy: 0.040069848733628136 Energy: 0.4636026438085965 Energy: 0.2529138830810161 Energy: 0.43752282201581727 Energy: 0.252913883068186 Energy: 0.46388385299217716 Energy: 0.039393438621686164 Energy: 0.04067542826378487 Energy: 0.03939343861773844 Energy: 0.5341943220658878 Energy: 0.03830796041396123 Energy: 0.0395669685192349 Energy: 0.03830796041001351 Energy: 0.490247778355701 Energy: -0.03150466029873502 Energy: -0.030739001746993073 Energy: -0.03150466029972195 Energy: 0.2782052323255805 Energy: 0.07745227346137752 Energy: -0.02764509610765108 Energy: 0.07745227346137752 Energy: 0.4249175877305497 Energy: 0.2605138195071805 Energy: 0.42475469552461387 Energy: 0.2605138194982981 Energy: 0.439739098097464 Energy: 0.14909338344343176 Energy: 0.5666667566466708 Energy: 0.1490933834414579 Energy: 0.14821902811175688 Energy: 0.14774497286261154 Energy: 0.4146943272797265 Energy: 0.1477449728507684 Energy: 0.14640185118563573 Energy: 0.14585759808438825 Energy: 0.4775000916352924 Energy: 0.14585759808636212 Energy: -0.06828983908840677 Energy: -0.07790916679056127 Energy: 0.5078240680459029 Energy: -0.07790916678957432 Energy: -0.0777535953933284 Energy: 0.03536551418777105 Energy: 0.20636792082696648 Energy: 0.03536551418481026 Energy: 0.3858233833881638 Energy: 0.1370455303100031 Energy: 0.2144930761000056 Energy: 0.13704553031197697 Energy: 0.4263155058238714 Energy: 0.31705756278785807 Energy: 0.3599916282534231 Energy: 0.317057562802662 Energy: 0.369082142197153 Energy: 0.31598166455472376 Energy: 0.40401800922342423 Energy: 0.3159816638405008 minimum gb energy = -0.07894644666240637 eV minimum distance = 2.52552970930259 Angstroms sigma value = 73 ======================================== theta = 43.60281897270362 ======================================== Energy: 1.1380417876996372 Energy: 0.6654690787162915 Energy: 0.7167198959583784 Energy: 0.7172055387917597 Energy: 0.8161002936244134 Energy: 0.6959134769726458 Energy: 0.7093459740661225 Energy: 0.6959134766955983 Energy: 0.8365791387578517 Energy: 0.5070097379096187 Energy: 0.5065356393766997 Energy: 0.507009737906487 Energy: 0.4954770117382151 Energy: 0.6741197946095372 Energy: 0.5052350575606338 Energy: 0.6741197945750885 Energy: 0.4822865296676535 Energy: 0.49778998993825135 Energy: 0.641313691068768 Energy: 0.49778998993981716 Energy: 0.6484219555232084 Energy: 0.6225647519276961 Energy: 0.810735721405889 Energy: 0.6225647519120376 Energy: 0.6926454049820423 Energy: 0.682224900288467 Energy: 0.8835349903531184 Energy: 0.682227220085192 Energy: 0.8777966628747359 Energy: 0.6950885774028446 Energy: 0.8721739527815477 Energy: 0.6950886549763381 Energy: 0.8851208816503172 Energy: 0.6792214548658777 Energy: 0.7349556989879519 Energy: 0.6792214548752373 Energy: 0.6287793207038193 Energy: 0.6755455650678056 Energy: 0.29838982177106077 Energy: 0.6755455650678056 Energy: 0.8204264696067218 Energy: 0.2990486358950742 Energy: 0.29617422033027496 Energy: 0.2990486357636144 Energy: 0.8528236847999472 Energy: 0.43733605661666264 Energy: 0.42595508062290505 Energy: 0.43733605661822844 Energy: 0.8517209244861786 Energy: 0.4369650347843318 Energy: 0.43728919958279017 Energy: 0.4369650347890293 Energy: 0.8304129149197008 Energy: 0.43447593601271706 Energy: 0.6791710246529159 Energy: 0.43447593597517237 Energy: 0.8610953103443285 Energy: 0.6269874482331234 Energy: 0.8447680260086566 Energy: 0.6269874482331234 Energy: 0.4343381551338292 Energy: 0.4303038292979431 Energy: 0.8789227128999607 Energy: 0.43030383313572074 Energy: 0.43744461197147655 Energy: 0.4365426242651604 Energy: 0.9204653174370051 Energy: 0.4365426242635946 Energy: 0.5159945036678393 Energy: 0.43830962236919935 Energy: 0.8942822912908757 Energy: 0.43830962237076515 Energy: 0.3094903239273212 Energy: 0.3025041576780758 Energy: 0.7905610524112406 Energy: 0.3025041576577198 Energy: 0.49039592372997787 Energy: 0.6913185649862155 Energy: 0.8351270706373067 Energy: 0.6913185649783864 Energy: 0.7872770194148774 Energy: 0.7150461653802949 Energy: 0.8321013192884792 Energy: 0.7150461640561956 Energy: 1.0233625692464248 Energy: 0.6809457626760396 Energy: 0.8841368587639559 Energy: 0.6809357800892014 minimum gb energy = 0.29617422033027496 eV minimum distance = 2.54242858534391 Angstroms sigma value = 7 ======================================== theta = 46.39718102729638 ======================================== Energy: 1.3130749023168742 Energy: 0.3147044027008726 Energy: 0.5188027360952318 Energy: 0.518172629455323 Energy: 0.571233330553688 Energy: 0.5187406637737224 Energy: 0.5201666249114152 Energy: 0.5187406637715078 Energy: 0.4267019534387924 Energy: 0.3197688090575696 Energy: 0.31242009353643746 Energy: 0.31976880905314076 Energy: 0.3118158642586948 Energy: 0.21719512455069273 Energy: 0.3130944636201114 Energy: 0.21719512454847828 Energy: 0.31404614066140196 Energy: 0.3111318285964455 Energy: 0.5019170535338736 Energy: 0.31113182859755273 Energy: 0.47978189040702923 Energy: 0.5109733130486894 Energy: 0.6100919262283283 Energy: 0.5109733130686194 Energy: 0.5166438351669714 Energy: 0.5179042686712159 Energy: 0.5190860004716407 Energy: 0.5179042686523933 Energy: 0.6730068420307826 Energy: 0.5180034034969654 Energy: 0.529865909909756 Energy: 0.5180034034991798 Energy: 0.6053528923999176 Energy: 0.41703861039025686 Energy: 0.5907062577378216 Energy: 0.4170386104079724 Energy: 0.4737883802802786 Energy: 0.4277668135144795 Energy: 0.2785178100391503 Energy: 0.4277668135000856 Energy: 0.5631948486871448 Energy: 0.2357865255852268 Energy: 0.2755536794896662 Energy: 0.23578652559187013 Energy: 0.5829328104579206 Energy: 0.3379237434221315 Energy: 0.27806142985416765 Energy: 0.3379237434232387 Energy: 0.5646169624037621 Energy: 0.28502095689920165 Energy: 0.27667585560344793 Energy: 0.28502095690363055 Energy: 0.4988424247016916 Energy: 0.42233803573668127 Energy: 0.3662896062691756 Energy: 0.4223380357411102 Energy: 0.6750508291411299 Energy: 0.37250416647397794 Energy: 0.4552195291404651 Energy: 0.37250416647176354 Energy: 0.5548418920959245 Energy: 0.5203762206478447 Energy: 0.5394638521976011 Energy: 0.5203762206301292 Energy: 0.5176703847349076 Energy: 0.5194421191208037 Energy: 0.5374974503536821 Energy: 0.5194421191097315 Energy: 0.5005230258523576 Energy: 0.31957963270469497 Energy: 0.4260962519012741 Energy: 0.31957963270248047 Energy: 0.31270728027096606 Energy: 0.37907887359660636 Energy: 0.3117361614993306 Energy: 0.3790788736010352 Energy: 0.5012295004424164 Energy: 0.3129577629238421 Energy: 0.31312926952895886 Energy: 0.31295776292494926 Energy: 0.6076910485014928 Energy: 0.37316334075104457 Energy: 0.3743735008293651 Energy: 0.3731633407466661 Energy: 0.5293318069762534 Energy: 0.5124310071389127 Energy: 0.5162937487413322 Energy: 0.5124309967323614 Energy: 0.529810877739019 Energy: 0.5178965462372647 Energy: 0.6670367310484134 Energy: 0.5178965462627307 Energy: 0.13800676245922736 Energy: 0.4178758526860666 Energy: 0.5780932090397498 Energy: 0.41787585267831606 Energy: 0.2791701835982112 Energy: 0.4241912023407711 Energy: 0.47546440318564964 Energy: 0.42419120234298563 Energy: 0.27567842649346475 Energy: 0.3009324766701821 Energy: 0.47239850381318965 Energy: 0.300932476674611 Energy: 0.18124808137642573 Energy: 0.15244755126338558 Energy: 0.5883159060857002 Energy: 0.15244755126117113 Energy: 0.2762978877877054 Energy: 0.23670105903458036 Energy: 0.567754382219827 Energy: 0.23670105904122365 Energy: 0.2802665034363122 Energy: 0.4545687852166778 Energy: 0.49903166755007117 Energy: 0.45456878522775007 Energy: 0.45462081928127573 Energy: 0.32928134862072084 Energy: 0.6831422649429353 Energy: 0.32928134863290026 Energy: 0.5382478136860793 Energy: 0.5184461978264223 Energy: 0.5728247985567702 Energy: 0.5184461976659761 minimum gb energy = 0.13800676245922736 eV minimum distance = 2.52216466508056 Angstroms sigma value = 29 ======================================== theta = 53.13010235415598 ======================================== Energy: 0.9340818735705708 Energy: 0.1401482823190187 Energy: 0.592297790907981 Energy: 0.5555086180559251 Energy: 0.7283368374709784 Energy: 0.2751518976597881 Energy: 0.4977562881231055 Energy: 0.2751518981822075 Energy: 0.5161283753431903 Energy: 0.3849284375594059 Energy: 0.4810527136404771 Energy: 0.3849284375639054 Energy: 0.4727392064812225 Energy: 0.38191040430267503 Energy: 0.11362376523565564 Energy: 0.3819104027357598 Energy: 0.4769443941072558 Energy: 0.37104081765919306 Energy: 0.5112998022570765 Energy: 0.3710408174386722 Energy: 0.4465181971755909 Energy: 0.2707743717983481 Energy: 0.509398104449504 Energy: 0.2707743717904204 Energy: 0.504451271300093 Energy: 0.5068311956086633 Energy: 0.3500940297338933 Energy: 0.506831179375825 Energy: 0.5540661943672168 Energy: 0.505713390010789 Energy: 0.5129818759215081 Energy: 0.505713378350566 Energy: 0.8103535365870257 Energy: 0.2741971374542475 Energy: 0.5324737795048552 Energy: 0.27419713803246126 minimum gb energy = 0.11362376523565564 eV minimum distance = 2.58348455749819 Angstroms sigma value = 5 ======================================== theta = 59.48976259388444 ======================================== Energy: 0.6481147905215436 Energy: 0.5770817771422792 Energy: 0.7701333895334905 Energy: 0.7723033167210318 Energy: 0.012845200698345364 Energy: -0.008495756320147518 Energy: 0.2553707453242381 Energy: -0.008495756324331125 Energy: -0.1411172509025569 Energy: -0.14715000416713492 Energy: 0.4694347653763518 Energy: -0.14715000416713492 Energy: -0.14474811156510156 Energy: -0.14637154519496942 Energy: 0.2777781129657161 Energy: -0.14637154519915307 Energy: -0.14272918742948315 Energy: -0.14781157506077483 Energy: 0.3660034167744785 Energy: -0.14781157505554532 Energy: -0.14001168701398073 Energy: -0.14650367667952033 Energy: 0.3187204068613571 Energy: -0.14650367668788755 Energy: -0.1399654890421007 Energy: -0.13588747237815407 Energy: 0.18307375754769092 Energy: -0.13588747238024587 Energy: -0.1364836357719163 Energy: -0.14411601901797966 Energy: 0.16561740494816093 Energy: -0.14411601901693374 Energy: 0.28375781054681254 Energy: 0.13070635758390958 Energy: 0.17432518974000333 Energy: 0.13070635758077187 Energy: 0.4518287595576548 Energy: 0.4733204423110166 Energy: 0.4535686124035883 Energy: 0.4733204423131084 Energy: 0.1787564126091972 Energy: 0.49391530184189164 Energy: 0.23261882590090074 Energy: 0.493915301859672 Energy: 0.2759985260665017 Energy: 0.3168716352076198 Energy: 0.6672859979734784 Energy: 0.3168716352076198 Energy: 0.43087026054579664 Energy: 0.35469940014455137 Energy: 0.6666005441423075 Energy: 0.35469940015710216 Energy: 0.093568235014843 Energy: 0.16603148838606038 Energy: 0.36859988500794916 Energy: 0.16603148838606038 Energy: 0.1683625729769881 Energy: -0.12988951137564647 Energy: -0.13745566067220924 Energy: -0.1298895113662809 Energy: 0.17696689147078307 Energy: -0.14809473780631288 Energy: -0.140561664944563 Energy: -0.14809473780945057 Energy: 0.3638415312087231 Energy: -0.009622496845399656 Energy: -0.13622895174028937 Energy: -0.009622496834940639 Energy: 0.47210430356908056 Energy: -0.1488763001009393 Energy: -0.13852099508631815 Energy: -0.1488763001030311 Energy: 0.4856875140652306 Energy: -0.0748005517907958 Energy: -0.14256458410852385 Energy: -0.07480055179288761 Energy: 0.4617482789035313 Energy: -0.14449334065450226 Energy: -0.13736465132973938 Energy: -0.14449334065554814 Energy: 0.4399069455168344 Energy: 0.43506384548206956 Energy: 0.5038590595113142 Energy: 0.4350638455103089 Energy: 0.4518999965875446 Energy: 0.4865669168873871 Energy: 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0.046221255973227945 Energy: 0.4540770663752615 Energy: 0.04622125597741155 Energy: 0.2374479314353463 Energy: -0.03800708569849937 Energy: 0.3102966589805213 Energy: -0.038007085682858384 Energy: 0.9217694220319089 Energy: 0.5410050845037165 Energy: 0.5239858554019672 Energy: 0.5410050844995329 minimum gb energy = -0.1488763001030311 eV minimum distance = 2.47656313885635 Angstroms sigma value = 1 ======================================== theta = 61.92751306414704 ======================================== Energy: 1.326658961364763 Energy: 0.42524125479093117 Energy: 0.731587114448482 Energy: 0.7003739710754042 Energy: 0.024899167980904125 Energy: 0.3893963109100601 Energy: 0.39077300538073 Energy: 0.3893963109042755 Energy: 0.13175275296597677 Energy: 0.2326992301211785 Energy: 0.4019452631618914 Energy: 0.23269923010960947 Energy: 0.12209464847881532 Energy: 0.23451603183576392 Energy: 0.15431692410568848 Energy: 0.23451603183287167 Energy: 0.12473890793250235 Energy: 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Energy: -0.03888727535801044 Energy: -0.17146472684822037 Energy: -0.07413637212354018 Energy: -0.17146472685410177 Energy: -0.219428209141288 Energy: -0.22143626447524353 Energy: 0.16677874378944113 Energy: -0.221436264495784 Energy: -0.2122027883874185 Energy: -0.22158241692828015 Energy: 0.011331940952813034 Energy: -0.22158241692828015 Energy: -0.009506522283958917 Energy: -0.2141001361308425 Energy: 0.2359248391899358 Energy: -0.2141001361230006 Energy: -0.05039303069950131 Energy: -0.11065143156827419 Energy: -0.11213682140869405 Energy: -0.11065143156533348 Energy: -0.049943522673842174 Energy: -0.10898379501046329 Energy: -0.09709699347339096 Energy: -0.10898379501438424 Energy: -0.010139211698511978 Energy: -0.20593672248415776 Energy: -0.07998650255185545 Energy: -0.205936722485138 Energy: -0.21563700424745386 Energy: -0.21838596099433577 Energy: 0.3600620004143663 Energy: -0.2183859610080591 Energy: -0.03769635100833649 Energy: -0.2103871702005277 Energy: 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Angstroms sigma value = 37 ======================================== theta = 73.73979529168804 ======================================== Energy: 0.7275924818815203 Energy: 0.40415369913269106 Energy: 0.8146000718966462 Energy: 0.813731555803546 Energy: 0.19492313337095948 Energy: 0.3152158250854091 Energy: 0.5099115960473811 Energy: 0.3152158250820361 Energy: 0.44301207955174926 Energy: 0.34278348866884806 Energy: 0.3245440147642248 Energy: 0.3427834886671615 Energy: 0.3424549651255456 Energy: 0.34330059680867414 Energy: 0.6319449443432653 Energy: 0.3433005968103605 Energy: 0.2953200855765857 Energy: 0.2952140060415315 Energy: 0.3131337709736561 Energy: 0.29521400603984504 Energy: 0.43499051950930606 Energy: 0.23327226316406596 Energy: 0.23187800416167634 Energy: 0.2332722631168449 Energy: 0.45064041934854476 Energy: 0.22956078172398897 Energy: 0.22423629991063945 Energy: 0.22956078028439866 Energy: 0.3791388264235466 Energy: 0.42172327875776605 Energy: 0.23740833970756428 Energy: 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Energy: -0.248890673629654 Energy: -0.21587789440627592 Energy: -0.24889067361959324 Energy: -0.1678886270725079 Energy: -0.20416034403662617 Energy: -0.079389886832955 Energy: -0.20416034405126 Energy: -0.2547888302558673 Energy: -0.1400342099217326 Energy: -0.17224171431005122 Energy: -0.14003420991807417 Energy: -0.13845306454628792 Energy: -0.26219184719159855 Energy: -0.16107090200928373 Energy: -0.26219184719800087 Energy: -0.15716782735987925 Energy: -0.18539328209253475 Energy: -0.1906095785554821 Energy: -0.18539328208887632 Energy: -0.05868255178776829 Energy: 0.00107141802461011 Energy: -0.29038184006907153 Energy: 0.0010714180255247247 Energy: -0.30279905593563594 Energy: -0.30590527915673105 Energy: -0.1939540781777159 Energy: -0.3059052791466704 Energy: -0.17951079043149776 Energy: -0.20873819447245706 Energy: -0.1681019751497939 Energy: -0.2087381944623963 minimum gb energy = -0.30590527915673105 eV minimum distance = 2.53191881393583 Angstroms sigma value = 85 ======================================== theta = 82.3718503314193 ======================================== Energy: 0.2296146585758865 Energy: 0.17304472615141442 Energy: 0.35909771710427163 Energy: 0.3403944800477775 Energy: 0.17426201297289373 Energy: 0.1746288304701793 Energy: 0.22036790710450468 Energy: 0.1746288304630401 Energy: 0.13098768831506347 Energy: 0.15278725342038676 Energy: 0.15862738602245788 Energy: 0.15278725341721378 Energy: 0.1468519647982123 Energy: 0.11834635717325451 Energy: 0.13077284191692265 Energy: 0.11834635717404775 Energy: 0.21536583297313128 Energy: 0.21420181412804581 Energy: 0.21829709158552713 Energy: 0.2142018141272526 Energy: 0.18343912967328257 Energy: 0.1410032898802761 Energy: 0.15412824071193104 Energy: 0.14100328987710314 Energy: 0.15288610264694902 Energy: 0.1851898204039111 Energy: 0.0786251762425074 Energy: 0.18518982040549758 Energy: 0.1360714870399575 Energy: 0.20887847226648892 Energy: 0.2268595453122059 Energy: 0.208878472253797 Energy: 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======================================== theta = 90.0 ======================================== Energy: 0.0194666350788944 Energy: 0.019869613201095294 Energy: 0.6513845905593253 Energy: 0.14556821396825328 Energy: -0.7680125100066617 Energy: -0.6446331814276363 Energy: -0.6636343110094441 Energy: -0.6446331814264507 Energy: -0.666124859209749 Energy: -0.6448179657576831 Energy: -0.6428264121157667 Energy: -0.6448179657576831 Energy: -0.6301662571803087 Energy: -0.5812054689146651 Energy: -0.7681383624014634 Energy: -0.5812054689152409 Energy: -0.6356151174157451 Energy: -0.6447776276686477 Energy: -0.6662110875044066 Energy: -0.6447776276573325 Energy: -0.7687175445234075 Energy: -0.6433994085621536 Energy: -0.6664955470206164 Energy: -0.6433994085633393 minimum gb energy = -0.7687175445234075 eV minimum distance = 2.64978233653907 Angstroms sigma value = 1