Model name: model_name=Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 a1: a1=[-1, 1, 0] a2: a2=[0, 0, 1] a3: a3=[1, 1, 0] Species: species=Al Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=4.0469995588064185 cohesive_energy=3.357264015404516 mass=26.981538 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=180.0 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: 0.010361971304373533 Energy: 0.08404409626866079 Energy: 0.010361971304373533 Energy: 0.08404409626841056 Energy: 0.010361971304123304 Energy: 0.08404409626866079 Energy: 0.08404409626866079 Energy: 0.5682536945833742 Energy: 0.08404409626888322 Energy: 0.36270889284156277 Energy: 0.08404409626866079 Energy: 0.3627088928420354 Energy: 0.010361971304373533 Energy: 0.08404409626888322 Energy: 0.010361971304373533 Energy: 0.08404409626841056 Energy: 0.010361971304123304 Energy: 0.08404409626888322 Energy: 0.08404409626866079 Energy: 0.36270889284156277 Energy: 0.08404409626866079 Energy: 0.362708892841813 Energy: 0.08404409626866079 Energy: 0.3627088928413126 Energy: 0.010361971304373533 Energy: 0.08404409626866079 Energy: 0.010361971304373533 Energy: 0.08404409626866079 Energy: 0.010361971304123304 Energy: 0.08404409626866079 Energy: 0.08404409626841056 Energy: 0.3627088928420354 Energy: 0.08404409626866079 Energy: 0.362708892841813 Energy: 0.08404409626866079 Energy: 0.362708892841813 minimum gb energy = 0.010361971304123304 eV minimum distance = 2.38899573379214 Angstroms sigma value = 1 ======================================== theta = 20.049975724151484 ======================================== Energy: 0.49905897051188325 Energy: 0.4827321235999023 Energy: 0.4990589705124856 Energy: 0.48273212359929996 Energy: 0.49905897051188325 Energy: 0.4827321235999023 Energy: 0.48255889259077994 Energy: 0.3666043440125805 Energy: 0.48255889259077994 Energy: 0.3666043440125805 Energy: 0.48255889259077994 Energy: 0.3666043440125805 Energy: 0.43913580529411367 Energy: 0.48886266618541196 Energy: 0.4391358052935113 Energy: 0.48886266618601437 Energy: 0.43913580529411367 Energy: 0.48886266618541196 Energy: 0.43902972536385765 Energy: 0.4121069581376138 Energy: 0.43902972536385765 Energy: 0.4121069581376138 Energy: 0.43902972536446 Energy: 0.4121069581376138 Energy: 0.3791080472284453 Energy: 0.39218674493534217 Energy: 0.3791080472284453 Energy: 0.3921867449359445 Energy: 0.3791080472284453 Energy: 0.39218674493534217 Energy: 0.41530961812709183 Energy: 0.3691759937678242 Energy: 0.41530961812829653 Energy: 0.3691759937672218 Energy: 0.4153096181276942 Energy: 0.3691759937678242 Energy: 0.3808617594605762 Energy: 0.39909721112484087 Energy: 0.3808617594599738 Energy: 0.39909721112484087 Energy: 0.3808617594599738 Energy: 0.39909721112484087 Energy: 0.39845756834552937 Energy: 0.463656233780968 Energy: 0.39845756834552937 Energy: 0.463656233780968 Energy: 0.3984575683461318 Energy: 0.463656233780968 Energy: 0.44602052422985666 Energy: 0.4132678440848891 Energy: 0.44602052423045896 Energy: 0.4132678440842867 Energy: 0.44602052422985666 Energy: 0.4132678440848891 Energy: 0.3691854798190828 Energy: 0.4558321047623811 Energy: 0.36918547981848043 Energy: 0.4558321047623811 Energy: 0.36918547981848043 Energy: 0.4558321047623811 Energy: 0.47537710142281636 Energy: 0.428455449615908 Energy: 0.47537710142281636 Energy: 0.428455449615908 Energy: 0.47537710142221407 Energy: 0.428455449615908 Energy: 0.3924953201834209 Energy: 0.4823557108257545 Energy: 0.3924953201834209 Energy: 0.4823557108251522 Energy: 0.3924953201834209 Energy: 0.4823557108251522 Energy: 0.45815397081482817 Energy: 0.35727698253378604 Energy: 0.4581539708154305 Energy: 0.35727698253378604 Energy: 0.45815397081482817 Energy: 0.35727698253378604 Energy: 0.401362526432323 Energy: 0.465291641388785 Energy: 0.401362526432323 Energy: 0.4652916413893873 Energy: 0.4013625264317207 Energy: 0.465291641388785 Energy: 0.43886792839241684 Energy: 0.36241206812133986 Energy: 0.43886792839241684 Energy: 0.36241206812133986 Energy: 0.43886792839241684 Energy: 0.36241206812073756 Energy: 0.4346993801561432 Energy: 0.3997277058208751 Energy: 0.4346993801561432 Energy: 0.3997277058220524 Energy: 0.4346993801561432 Energy: 0.39972770582145006 Energy: 0.4042785868865257 Energy: 0.39422647340987205 Energy: 0.40427858688773033 Energy: 0.39422647340987205 Energy: 0.4042785868865257 Energy: 0.39422647340987205 Energy: 0.42117038034505255 Energy: 0.41320325027706734 Energy: 0.42117038034505255 Energy: 0.41320325027706734 Energy: 0.42117038034505255 Energy: 0.41320325027706734 Energy: 0.3775238060951582 Energy: 0.42274565581353307 Energy: 0.37752380609395353 Energy: 0.4227456558141354 Energy: 0.3775238060945559 Energy: 0.42274565581353307 Energy: 0.3958940986941156 Energy: 0.37139320648513224 Energy: 0.3958940986941156 Energy: 0.3713932064845299 Energy: 0.3958940986941156 Energy: 0.3713932064845299 Energy: 0.401862232340174 Energy: 0.4485933594102901 Energy: 0.40186223233957163 Energy: 0.44859335940968775 Energy: 0.40186223233957163 Energy: 0.44859335940908546 Energy: 0.43597745227626805 Energy: 0.45750874689885834 Energy: 0.43597745227626805 Energy: 0.45750874689885834 Energy: 0.43597745227626805 Energy: 0.45750874689885834 Energy: 0.3862932765222153 Energy: 0.5594300458114724 Energy: 0.386293276521613 Energy: 0.5594300458120747 Energy: 0.3862932765210106 Energy: 0.5594300458120747 minimum gb energy = 0.35727698253378604 eV minimum distance = 2.46243314491269 Angstroms sigma value = 33 ======================================== theta = 22.84350731792459 ======================================== Energy: 0.5021320152907838 Energy: 0.46779261304470965 Energy: 0.4997171478950113 Energy: 0.4677926130450522 Energy: 0.5021320152911263 Energy: 0.46779261304470965 Energy: 0.5002300211083731 Energy: 0.3846299951204922 Energy: 0.5002300211080305 Energy: 0.3846299951204922 Energy: 0.5002300211087157 Energy: 0.3846299951204922 Energy: 0.41305871473394695 Energy: 0.461102699754078 Energy: 0.41305871473394695 Energy: 0.461102699754078 Energy: 0.41305871473394695 Energy: 0.46110269975373547 Energy: 0.48660309332690527 Energy: 0.4335580252558228 Energy: 0.48660309332690527 Energy: 0.4335580252558228 Energy: 0.48660309332690527 Energy: 0.4335580252561654 Energy: 0.44761395556243283 Energy: 0.44683399963491427 Energy: 0.44761395556243283 Energy: 0.44683399963457165 Energy: 0.44761395556243283 Energy: 0.44683399963457165 Energy: 0.41155480933782845 Energy: 0.4620156665108396 Energy: 0.41155480933782845 Energy: 0.4618322558834985 Energy: 0.41155480933782845 Energy: 0.4620156665108396 Energy: 0.4576300134759075 Energy: 0.42025937332306934 Energy: 0.4576300134755649 Energy: 0.42998967098822394 Energy: 0.4576300134759075 Energy: 0.42025937332306934 Energy: 0.36620409055041986 Energy: 0.4461305767637223 Energy: 0.3662040905507624 Energy: 0.44613057676337964 Energy: 0.36620409055041986 Energy: 0.44613057676337964 Energy: 0.5445638173611927 Energy: 0.42302282398310376 Energy: 0.5445638173615353 Energy: 0.42302282398310376 Energy: 0.5445638173615353 Energy: 0.42302282398310376 Energy: 0.40551030107508773 Energy: 0.573823867330644 Energy: 0.40548011253965227 Energy: 0.573823867330644 Energy: 0.40551030107508773 Energy: 0.573823867330644 Energy: 0.42381896035294614 Energy: 0.4132285346065532 Energy: 0.4238189603526035 Energy: 0.4132285346062106 Energy: 0.42381896035294614 Energy: 0.4132285346062106 Energy: 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Energy: 0.4177892341619936 Energy: 0.4470378694568828 Energy: 0.41722887698664224 Energy: 0.4470378694568828 Energy: 0.4177892341619936 Energy: 0.4069575576703629 Energy: 0.5446206831208307 Energy: 0.4069575576703629 Energy: 0.5591204374693041 Energy: 0.40695755767002034 Energy: 0.5446206831208307 Energy: 0.4701462306378701 Energy: 0.4662957072146307 Energy: 0.4706704626486573 Energy: 0.45718677731098456 Energy: 0.4701462306382127 Energy: 0.4662957072146307 Energy: 0.38089621060780404 Energy: 0.5076390764426522 Energy: 0.38164376595399047 Energy: 0.5076390764426522 Energy: 0.38089621060780404 Energy: 0.5076390764433374 Energy: 0.536382619212724 Energy: 0.42333655622558963 Energy: 0.536382619212724 Energy: 0.42333655622524696 Energy: 0.536382619212724 Energy: 0.42333655622524696 Energy: 0.4146670457856623 Energy: 0.5171832707307225 Energy: 0.4137870970075767 Energy: 0.5171832707310652 Energy: 0.41466704578600494 Energy: 0.5171832707307225 Energy: 0.44708456411603625 Energy: 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2.56538210955568 Angstroms sigma value = 51 ======================================== theta = 26.525352016609688 ======================================== Energy: 0.4897017097941689 Energy: 0.5207048659016409 Energy: 0.48970170979496264 Energy: 0.5207048659016409 Energy: 0.4897017097941689 Energy: 0.5207048659016409 Energy: 0.4922696683560728 Energy: 0.382816104982562 Energy: 0.492269668355279 Energy: 0.3828161049817682 Energy: 0.492269668355279 Energy: 0.3828161049817682 Energy: 0.40766891502934494 Energy: 0.43649385777609456 Energy: 0.40766891502934494 Energy: 0.43649385777609456 Energy: 0.40766891502934494 Energy: 0.43649385777609456 Energy: 0.4196685402896788 Energy: 0.3744260076441613 Energy: 0.4196685402896788 Energy: 0.3744260076441613 Energy: 0.4196685402904727 Energy: 0.3744260076441613 Energy: 0.40490615042842615 Energy: 0.4589568431111956 Energy: 0.40490615042842615 Energy: 0.4589568431119894 Energy: 0.40490615042922 Energy: 0.45895684311278323 Energy: 0.4052588742646001 Energy: 0.41726614422654157 Energy: 0.4052588742638063 Energy: 0.41726614422654157 Energy: 0.4052588742638063 Energy: 0.41726614422654157 Energy: 0.39789684929420505 Energy: 0.4150952648582347 Energy: 0.3978968492949988 Energy: 0.4150952648582347 Energy: 0.3978968492949988 Energy: 0.4150952648582347 Energy: 0.37879452549641945 Energy: 0.46088744792911635 Energy: 0.37879452549641945 Energy: 0.46088744792911635 Energy: 0.37879452549641945 Energy: 0.46088744792911635 Energy: 0.4188685497285614 Energy: 0.37159883983398856 Energy: 0.4188685497293552 Energy: 0.37159883983398856 Energy: 0.4188685497285614 Energy: 0.37159883983398856 Energy: 0.42201080145514663 Energy: 0.5094261962277364 Energy: 0.42201080145594044 Energy: 0.5094261962277364 Energy: 0.42201080145594044 Energy: 0.5094261962277364 Energy: 0.5353898389685354 Energy: 0.368501434928854 Energy: 0.5353898389685354 Energy: 0.368501434928854 Energy: 0.5353898389693293 Energy: 0.3685014349280602 Energy: 0.49127381457343383 Energy: 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Energy: 0.41527663820940736 Energy: 0.4698556441300965 Energy: 0.4152766382102011 Energy: 0.4698556441293027 minimum gb energy = 0.3685014349280602 eV minimum distance = 2.39022598832019 Angstroms sigma value = 19 ======================================== theta = 31.586338096527925 ======================================== Energy: 0.4001189497900727 Energy: 0.39889967054442055 Energy: 0.4001189497900727 Energy: 0.39889967054442055 Energy: 0.4001189497900727 Energy: 0.39889967054442055 Energy: 0.39686192276810667 Energy: 0.3959590010200019 Energy: 0.39686192276810667 Energy: 0.395959001019531 Energy: 0.39686192276810667 Energy: 0.395959001019531 Energy: 0.3365395133298112 Energy: 0.3976222277024429 Energy: 0.3365395133298112 Energy: 0.3976222277029137 Energy: 0.3365395133298112 Energy: 0.3976222277024429 Energy: 0.5250574926008502 Energy: 0.3888974363101098 Energy: 0.5250574926008502 Energy: 0.38889743630963897 Energy: 0.5250574926008502 Energy: 0.38889743630963897 Energy: 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-0.0024258139448804154 Energy: 0.039221907829510454 Energy: -0.0024367487305592623 Energy: 0.0390609453727441 Energy: -0.0024367487305592623 Energy: 0.0390609453727441 Energy: -0.0024367487305592623 Energy: 0.0390609453727441 Energy: 0.0916334913966183 Energy: 0.08863643348829103 Energy: 0.0916334913966183 Energy: 0.08863643348829103 Energy: 0.0916334913966183 Energy: 0.08863643348829103 minimum gb energy = -0.0028631175215391015 eV minimum distance = 2.64729804643432 Angstroms sigma value = 11 ======================================== theta = 55.8767054592047 ======================================== Energy: 0.18139261280977187 Energy: 0.2073376394106657 Energy: 0.18139261281031227 Energy: 0.2073376394101253 Energy: 0.18139261280977187 Energy: 0.20733763941120606 Energy: 0.25637062561155566 Energy: 0.2198690544340422 Energy: 0.256370625612096 Energy: 0.2198690544340422 Energy: 0.256370625612096 Energy: 0.2198690544340422 Energy: 0.21863044665700915 Energy: 0.30917716179621124 Energy: 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Energy: 0.1956417479735409 Energy: 0.2828985096373627 Energy: 0.19564174797246014 Energy: 0.18415049334876893 Energy: 0.28813283563459385 Energy: 0.18415049334930933 Energy: 0.28813283563459385 Energy: 0.18415049334930933 Energy: 0.28813283563513425 Energy: 0.2625189708641936 Energy: 0.24421105462228693 Energy: 0.2625189708636533 Energy: 0.24421105462228693 Energy: 0.2625189708641936 Energy: 0.24421105462282727 Energy: 0.3282719455534276 Energy: 0.31258021320864426 Energy: 0.3282719455545084 Energy: 0.3125802132081039 Energy: 0.3282719455534276 Energy: 0.3125802132081039 Energy: 0.29000978186554843 Energy: 0.1755433315076501 Energy: 0.29000978186500803 Energy: 0.17554333150819054 Energy: 0.29000978186500803 Energy: 0.17554333150873092 Energy: 0.30581984820414015 Energy: 0.17377412031315903 Energy: 0.30581984820359975 Energy: 0.17377412031532055 Energy: 0.30581984820414015 Energy: 0.1737741203142398 Energy: 0.1342622004978158 Energy: 0.25026127787486446 Energy: 0.13426220049835613 Energy: 0.25026127787486446 Energy: 0.13426220049835613 Energy: 0.2502612778743241 Energy: 0.207535132008504 Energy: 0.2605612995450593 Energy: 0.207535132008504 Energy: 0.26056129954559965 Energy: 0.20753513200796359 Energy: 0.2605612995450593 Energy: 0.25374112836382445 Energy: 0.19242901819252264 Energy: 0.25374112836382445 Energy: 0.1924290181936034 Energy: 0.2537411283632841 Energy: 0.1924290181936034 Energy: 0.22888540187447717 Energy: 0.2547221338458151 Energy: 0.22888540187393677 Energy: 0.2547221338458151 Energy: 0.22888540187447717 Energy: 0.2547221338458151 Energy: 0.1254146226398266 Energy: 0.2586665565537837 Energy: 0.12541462264198813 Energy: 0.25866655655216253 Energy: 0.1254146226398266 Energy: 0.2586665565532433 Energy: 0.3044405891329248 Energy: 0.3200014407569726 Energy: 0.3044405891329248 Energy: 0.3200014407569726 Energy: 0.3044405891329248 Energy: 0.320001440757513 minimum gb energy = 0.11879144081103926 eV minimum distance = 2.46245030906601 Angstroms sigma value = 41 ======================================== theta = 58.99241699313286 ======================================== Energy: 0.2148159451113335 Energy: 0.18365717538846188 Energy: 0.2148159451113335 Energy: 0.18365717538846188 Energy: 0.2148159451113335 Energy: 0.18365717538846188 Energy: 0.2379955947004984 Energy: 0.23866646428417043 Energy: 0.2379955947004984 Energy: 0.23866646428459634 Energy: 0.23799559469964654 Energy: 0.23866646428459634 Energy: 0.264206841628675 Energy: 0.3624863340182717 Energy: 0.26420684162824914 Energy: 0.3624863340182717 Energy: 0.264206841628675 Energy: 0.3624863340182717 Energy: 0.35438989006613114 Energy: 0.17863253562637393 Energy: 0.35438989006613114 Energy: 0.17863253562637393 Energy: 0.3543898900665571 Energy: 0.17863253562679984 Energy: 0.1712003783811976 Energy: 0.22693854966886817 Energy: 0.1712003783816235 Energy: 0.22693854966972 Energy: 0.1712003783811976 Energy: 0.22693854966972 Energy: 0.21929088230835028 Energy: 0.3276076677205736 Energy: 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0.30046994844992436 Energy: 0.20182438014283852 Energy: 0.30046994845035024 Energy: 0.20182438014369034 Energy: 0.16633653704150028 Energy: 0.20457833585174054 Energy: 0.16633653704150028 Energy: 0.20457833585216645 Energy: 0.16633653704150028 Energy: 0.20457833585131466 Energy: 0.176300436679469 Energy: 0.20291421269504048 Energy: 0.176300436679469 Energy: 0.20291421269461457 Energy: 0.176300436679469 Energy: 0.20291421269418866 Energy: 0.13893239720379086 Energy: 0.3494417811489665 Energy: 0.13893239720379086 Energy: 0.3494417811489665 Energy: 0.13893239720379086 Energy: 0.3494417811489665 minimum gb energy = 0.12896492681216873 eV minimum distance = 2.51063196456802 Angstroms sigma value = 33 ======================================== theta = 62.439396894736774 ======================================== Energy: 0.30968266658529997 Energy: 0.2901927836523475 Energy: 0.3096826665855989 Energy: 0.29019278365204865 Energy: 0.30968266658589777 Energy: 0.29019278365204865 Energy: 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0.48805291068883666 Energy: 0.2521952551777818 Energy: 0.48805291068823886 Energy: 0.252195255177184 Energy: 0.48805291068823886 Energy: 0.25219525517748287 Energy: 0.21029605291899833 Energy: 0.2670028115272819 Energy: 0.21029605291929723 Energy: 0.26700281152967315 Energy: 0.21029605292079176 Energy: 0.26700281152967315 Energy: 0.2854326601409786 Energy: 0.2801705865899221 Energy: 0.2854326601409786 Energy: 0.2801705865899221 Energy: 0.2854326601409786 Energy: 0.280170586590221 Energy: 0.20399459701277015 Energy: 0.2765912397666054 Energy: 0.20399459701336795 Energy: 0.27659123976451305 Energy: 0.20399459701336795 Energy: 0.2765912397666054 minimum gb energy = 0.18573033302381592 eV minimum distance = 2.4733522657729 Angstroms sigma value = 67 ======================================== theta = 70.52877936550931 ======================================== Energy: 0.3256986361329532 Energy: 0.3242858708714965 Energy: 0.32569863613315747 Energy: 0.3242858708716781 Energy: 0.3256986361327715 Energy: 0.3242858708714965 Energy: 0.2857779859035078 Energy: 0.2631090755992913 Energy: 0.2857779859033261 Energy: 0.26310907559908703 Energy: 0.2857779859033261 Energy: 0.2631090755988827 Energy: 0.44765718240432045 Energy: 0.2831415425352279 Energy: 0.5060694434326618 Energy: 0.2831415425352279 Energy: 0.23189916267477395 Energy: 0.28314154253543217 Energy: 0.2857745802669509 Energy: 0.26307213844626626 Energy: 0.2857745802665423 Energy: 0.26307213844667493 Energy: 0.28577458026674657 Energy: 0.2630721384464706 Energy: 0.3256986361329532 Energy: 0.3242858708714965 Energy: 0.32569863613315747 Energy: 0.3242858708716781 Energy: 0.3256986361329532 Energy: 0.3242858708714965 Energy: 0.2857779859033261 Energy: 0.2631090755988827 Energy: 0.2857779859031218 Energy: 0.26310907559908703 Energy: 0.2857779859033261 Energy: 0.2631090755988827 Energy: 0.23230157406662025 Energy: 0.2831415425352279 Energy: 0.232138164534706 Energy: 0.2831415425356365 Energy: 0.2323145580326067 Energy: 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Energy: 0.30818229282402926 Energy: 0.25428322362959777 Energy: 0.30818229282402926 Energy: 0.25428322362959777 Energy: 0.2369049387871741 Energy: 0.28902651832306325 Energy: 0.23690493878770177 Energy: 0.28902651832306325 Energy: 0.23690493878664642 Energy: 0.28902651832306325 Energy: 0.2939337160835503 Energy: 0.32789279030737706 Energy: 0.293933716084078 Energy: 0.3278927903079047 Energy: 0.2939337160835503 Energy: 0.3278927903079047 Energy: 0.30179175648154255 Energy: 0.22738414382294006 Energy: 0.30179175648101486 Energy: 0.22738414382346775 Energy: 0.30179175648154255 Energy: 0.22738414382346775 Energy: 0.2063317260924466 Energy: 0.31328178683187224 Energy: 0.2063317260919189 Energy: 0.31328178683239993 Energy: 0.2063317260924466 Energy: 0.31328178683187224 minimum gb energy = 0.2063317260919189 eV minimum distance = 2.4546586421237 Angstroms sigma value = 43 ======================================== theta = 102.11511746203723 ======================================== Energy: 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gb energy = 0.15185222241691404 eV minimum distance = 2.5607638950754 Angstroms sigma value = 81 ======================================== theta = 109.47122063449069 ======================================== Energy: 0.12257920259158597 Energy: 0.1436114064091714 Energy: -0.03217265293424924 Energy: 0.14361140640931586 Energy: 0.12257920259173044 Energy: 0.14361140640931586 Energy: 0.2717511572037386 Energy: -0.031729324728836564 Energy: 0.2717511572038831 Energy: -0.031729324728692096 Energy: 0.2717511572038831 Energy: -0.031729324728692096 Energy: 0.22888127348743095 Energy: -0.03175313694636699 Energy: 0.22888127348757542 Energy: -0.03175313694651146 Energy: 0.22888127348743095 Energy: -0.031753136946222525 Energy: -0.03217265293424924 Energy: 0.14361140640944428 Energy: -0.03217265293424924 Energy: 0.14361140640944428 Energy: -0.03217265293424924 Energy: 0.14361140640931586 Energy: 0.2717511572038831 Energy: -0.031729324728258686 Energy: 0.2717511572037386 Energy: -0.03172932472854763 Energy: 0.2717511572037386 Energy: -0.031729324728403153 Energy: 0.22888127348757542 Energy: -0.03175313694636699 Energy: 0.22888127348743095 Energy: -0.031753136946222525 Energy: 0.22888127348743095 Energy: -0.03175313694651146 Energy: 0.12257920259173044 Energy: 0.14361140640944428 Energy: -0.03217265293424924 Energy: 0.14361140640958878 Energy: 0.12257920259158597 Energy: 0.14361140640958878 Energy: 0.2717511572037386 Energy: -0.031729324728836564 Energy: 0.2717511572038831 Energy: -0.031729324728403153 Energy: 0.2717511572037386 Energy: -0.031729324728403153 Energy: 0.22888127348743095 Energy: -0.03175313694636699 Energy: 0.22888127348757542 Energy: -0.03175313694636699 Energy: 0.22888127348743095 Energy: -0.03175313694636699 Energy: -0.03217265293424924 Energy: 0.14361140640958878 Energy: -0.03217265293439371 Energy: 0.14361140640944428 Energy: -0.03217265293424924 Energy: 0.14361140640958878 minimum gb energy = -0.03217265293439371 eV minimum distance = 2.68655810190056 Angstroms sigma value = 3 ======================================== theta = 117.56060310526324 ======================================== Energy: 0.17970720996017855 Energy: 0.20887359255315327 Energy: 0.17970720996525122 Energy: 0.20887359255315327 Energy: 0.17970720996313763 Energy: 0.20887359255315327 Energy: 0.18786627132002756 Energy: 0.23845077317932914 Energy: 0.1878662713204503 Energy: 0.2384507731805973 Energy: 0.18786627132002756 Energy: 0.23845077318102006 Energy: 0.2307884377792443 Energy: 0.27068148975676637 Energy: 0.2307884377792443 Energy: 0.27068148975676637 Energy: 0.2307884377792443 Energy: 0.27068148975634365 Energy: 0.26250123972322315 Energy: 0.22150236090073583 Energy: 0.26250123972322315 Energy: 0.22150236090115855 Energy: 0.26250123972322315 Energy: 0.22150236090115855 Energy: 0.21687267523408824 Energy: 0.31081345209657235 Energy: 0.21687267523408824 Energy: 0.31081345209657235 Energy: 0.21687267523408824 Energy: 0.31081345209699507 Energy: 0.20615241381735686 Energy: 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Energy: 0.22643400987543466 Energy: 0.24179944699567477 Energy: 0.22643400987501194 Energy: 0.24179944699567477 Energy: 0.22643400987501194 Energy: 0.2408299064166881 Energy: 0.17559550184355907 Energy: 0.24082990641711083 Energy: 0.17559550184313635 Energy: 0.2408299064166881 Energy: 0.17559550184313635 Energy: 0.20661717632626098 Energy: 0.22144494637537226 Energy: 0.20661717632626098 Energy: 0.22144494637537226 Energy: 0.20661717632583823 Energy: 0.22144494637579498 Energy: 0.23683944585072592 Energy: 0.24399246382637418 Energy: 0.23683944585072592 Energy: 0.24399246382637418 Energy: 0.23683944585072592 Energy: 0.24399246382637418 Energy: 0.3141737434275507 Energy: 0.1745441371048273 Energy: 0.314173743427128 Energy: 0.17454413710525002 Energy: 0.3141737434275507 Energy: 0.1745441371048273 Energy: 0.2125294786631739 Energy: 0.22915946111733923 Energy: 0.2125294786631739 Energy: 0.22915946111733923 Energy: 0.2125294786631739 Energy: 0.22915946111733923 Energy: 0.21071552763163992 Energy: 0.2045481744782164 Energy: 0.21071552763163992 Energy: 0.20454817447779372 Energy: 0.21071552763121718 Energy: 0.20454817447779372 Energy: 0.23755523738508985 Energy: 0.16826130388054708 Energy: 0.23755523738508985 Energy: 0.16826130387970167 Energy: 0.23755523738508985 Energy: 0.16826130388012436 Energy: 0.23529226412548443 Energy: 0.27316162949311984 Energy: 0.2352922641237935 Energy: 0.2731616294926971 Energy: 0.23529226412590715 Energy: 0.27316162949311984 Energy: 0.22193634996881015 Energy: 0.1918039064332285 Energy: 0.22193634996881015 Energy: 0.19180390643238307 Energy: 0.22193634996838746 Energy: 0.19180390643280576 Energy: 0.27821657608534023 Energy: 0.19028049929807853 Energy: 0.27821657608534023 Energy: 0.19028049929807853 Energy: 0.27821657608576295 Energy: 0.19028049929850124 Energy: 0.2141781510109161 Energy: 0.26370188516342435 Energy: 0.2141781510109161 Energy: 0.26370188516342435 Energy: 0.2141781510109161 Energy: 0.263701885163847 Energy: 0.21900510315642513 Energy: 0.19755180005468334 Energy: 0.21900510315642513 Energy: 0.19755180005426062 Energy: 0.21900510315642513 Energy: 0.19755180005468334 Energy: 0.2380168796761505 Energy: 0.23226023572248622 Energy: 0.2380168796761505 Energy: 0.23226023572248622 Energy: 0.2380168796761505 Energy: 0.23226023572248622 Energy: 0.19342962775520578 Energy: 0.25476630350021734 Energy: 0.19342962775520578 Energy: 0.25476630350064006 Energy: 0.19342962775520578 Energy: 0.25476630350064006 Energy: 0.27989837007418317 Energy: 0.22335395713179193 Energy: 0.27989837007418317 Energy: 0.22335395713221462 Energy: 0.27989837007376045 Energy: 0.22335395713179193 Energy: 0.2474042173903482 Energy: 0.2269708535912925 Energy: 0.24740421738992552 Energy: 0.2269708535912925 Energy: 0.2474042173903482 Energy: 0.2269708535912925 Energy: 0.19031608156740323 Energy: 0.3026769805544327 Energy: 0.19031608156782592 Energy: 0.3026769805552782 Energy: 0.19031608156824864 Energy: 0.3026769805548555 Energy: 0.248101309896131 Energy: 0.26014452470589083 Energy: 0.24810130989570828 Energy: 0.26014452470589083 Energy: 0.2481013098973992 Energy: 0.26014452470589083 Energy: 0.2518803304403028 Energy: 0.2247939545356568 Energy: 0.2518803304403028 Energy: 0.2247939545356568 Energy: 0.25188033044072555 Energy: 0.2247939545356568 Energy: 0.1869201603484957 Energy: 0.24279282221812667 Energy: 0.1869201603484957 Energy: 0.24279282221812667 Energy: 0.1869201603484957 Energy: 0.24279282221812667 Energy: 0.22103932761075223 Energy: 0.24031741383086663 Energy: 0.22103932761075223 Energy: 0.24031741383086663 Energy: 0.22103932761032952 Energy: 0.24031741383086663 minimum gb energy = 0.16826130387970167 eV minimum distance = 2.54295824029344 Angstroms sigma value = 67 ======================================== theta = 121.00758300686714 ======================================== Energy: 0.310902152405553 Energy: 0.26654088604871806 Energy: 0.310902152405553 Energy: 0.26654088604871806 Energy: 0.310902152405553 Energy: 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Energy: 0.22902664146955362 Energy: 0.3987838186297526 Energy: 0.22902664147015597 Energy: 0.39878381862797296 Energy: 0.22902664146895124 Energy: 0.3987838186297526 Energy: 0.29512055933330394 Energy: 0.27798560344679457 Energy: 0.2951205593339063 Energy: 0.2779856034461922 Energy: 0.29512055933330394 Energy: 0.27798560344739687 Energy: 0.314610099687619 Energy: 0.33248369661731864 Energy: 0.314610099687619 Energy: 0.33248369661731864 Energy: 0.314610099687619 Energy: 0.332483696617921 Energy: 0.22241383253606223 Energy: 0.30444698096114164 Energy: 0.22241383253545988 Energy: 0.30444698096114164 Energy: 0.22241383253545988 Energy: 0.30444698096114164 minimum gb energy = 0.22241383253545988 eV minimum distance = 2.61459397486348 Angstroms sigma value = 33 ======================================== theta = 124.1232945407953 ======================================== Energy: 0.38343149974428364 Energy: 0.27649981794412515 Energy: 0.38343149974466584 Energy: 0.276499817943743 Energy: 0.38343149974428364 Energy: 0.276499817943743 Energy: 0.30245362481707366 Energy: 0.3466041012041695 Energy: 0.30245362481707366 Energy: 0.3466041012045516 Energy: 0.30245362481707366 Energy: 0.3466041012045516 Energy: 0.3206684151211436 Energy: 0.35473217991077005 Energy: 0.3206684151211436 Energy: 0.35473217991115213 Energy: 0.3206684151211436 Energy: 0.35473217991077005 Energy: 0.35077729752747644 Energy: 0.2881938719011849 Energy: 0.35077729752747644 Energy: 0.2881938719019491 Energy: 0.35077729752747644 Energy: 0.2881938719011849 Energy: 0.28663308346085153 Energy: 0.36637390033550926 Energy: 0.28663308346085153 Energy: 0.36637390033589134 Energy: 0.28663308346085153 Energy: 0.36637390033589134 Energy: 0.36800899970516826 Energy: 0.3581839932313613 Energy: 0.3680089997047861 Energy: 0.3581839932317434 Energy: 0.3680089997047861 Energy: 0.3581839932317434 Energy: 0.3488726721631948 Energy: 0.2685087064748158 Energy: 0.3488726721628127 Energy: 0.2685087064744337 Energy: 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Energy: 0.3219817331086263 Energy: 0.3340009269093455 Energy: 0.3644299350688366 Energy: 0.3340009269089635 Energy: 0.3644299350688366 Energy: 0.3340009269089635 Energy: 0.3644299350688366 Energy: 0.3131536259995708 Energy: 0.3116783017509014 Energy: 0.3131536259995708 Energy: 0.3116783017509014 Energy: 0.3131536259991887 Energy: 0.3116783017509014 Energy: 0.35079122027675835 Energy: 0.33071098133953675 Energy: 0.35079122027675835 Energy: 0.33071098133953675 Energy: 0.3507912202771405 Energy: 0.33071098133953675 Energy: 0.2528937979782536 Energy: 0.3682382188888342 Energy: 0.25289379797787154 Energy: 0.3682382188888342 Energy: 0.2528937979782536 Energy: 0.3682382188888342 Energy: 0.3350782696841694 Energy: 0.36789485195966376 Energy: 0.3350782696841694 Energy: 0.36789485195966376 Energy: 0.33507826968378734 Energy: 0.3678948519592817 Energy: 0.4725215652586064 Energy: 0.37231002812354985 Energy: 0.4725215652586064 Energy: 0.37231002812354985 Energy: 0.4725215652582242 Energy: 0.37231002812354985 Energy: 0.2849202806101477 Energy: 0.49648606643792276 Energy: 0.2849202806097656 Energy: 0.49648606643830484 Energy: 0.2849202806097656 Energy: 0.49648606643792276 Energy: 0.34155978320520175 Energy: 0.32915512665170843 Energy: 0.34155978320520175 Energy: 0.32915512665170843 Energy: 0.34155978320520175 Energy: 0.32915512665132624 Energy: 0.314452156364431 Energy: 0.29771646194516344 Energy: 0.314452156364431 Energy: 0.29771646194516344 Energy: 0.31445215636366675 Energy: 0.29771646194516344 Energy: 0.2989569445008049 Energy: 0.38248897651195546 Energy: 0.2989569445008049 Energy: 0.3824889765115734 Energy: 0.2989569445008049 Energy: 0.3824889765115734 Energy: 0.3952917808823979 Energy: 0.32003739441290935 Energy: 0.3952917808823979 Energy: 0.32003739441290935 Energy: 0.3952917808823979 Energy: 0.32003739441290935 Energy: 0.3529179688036741 Energy: 0.30610226290091747 Energy: 0.3529179688036741 Energy: 0.30610226290091747 Energy: 0.3529179688036741 Energy: 0.30610226290091747 Energy: 0.33413792528533287 Energy: 0.38027371573829544 Energy: 0.33413792528533287 Energy: 0.38027371573829544 Energy: 0.33413792528495073 Energy: 0.3802737157379133 Energy: 0.4441455499371336 Energy: 0.29537829679697963 Energy: 0.4441455499371336 Energy: 0.29537829679659755 Energy: 0.4441455499371336 Energy: 0.29537829679697963 Energy: 0.3734047988938449 Energy: 0.35596904753790803 Energy: 0.3734047988942271 Energy: 0.3559690475382901 Energy: 0.3734047988938449 Energy: 0.35596904753867226 Energy: 0.29774266648181374 Energy: 0.4878704576187766 Energy: 0.29774266648143166 Energy: 0.48787045761915876 Energy: 0.29774266648143166 Energy: 0.4878704576187766 Energy: 0.3345576185572378 Energy: 0.2934192328308213 Energy: 0.3345576185568557 Energy: 0.2934192328308213 Energy: 0.33455761855800203 Energy: 0.2934192328308213 Energy: 0.36438239731641614 Energy: 0.3682158810228749 Energy: 0.36438239731603395 Energy: 0.3682158810228749 Energy: 0.3643823973156519 Energy: 0.3682158810228749 Energy: 0.28419104880772444 Energy: 0.368047949535635 Energy: 0.28419104880772444 Energy: 0.3680479495363992 Energy: 0.28419104880772444 Energy: 0.36804794953678127 Energy: 0.34937027316090524 Energy: 0.30942651645231845 Energy: 0.34937027316052316 Energy: 0.3094265164527006 Energy: 0.34937027316090524 Energy: 0.3094265164527006 Energy: 0.3221074168404946 Energy: 0.35487196493030754 Energy: 0.3221074168404946 Energy: 0.35487196493030754 Energy: 0.3221074168404946 Energy: 0.3548719649306897 Energy: 0.30606295523946464 Energy: 0.3546206631249922 Energy: 0.30606295523984683 Energy: 0.3546206631249922 Energy: 0.30606295523984683 Energy: 0.3546206631249922 Energy: 0.3918725994961364 Energy: 0.3136548689557102 Energy: 0.3918725994961364 Energy: 0.3136548689557102 Energy: 0.3918725994961364 Energy: 0.3136548689557102 Energy: 0.3049404964610003 Energy: 0.3264556680398863 Energy: 0.3049404964610003 Energy: 0.3264556680395042 Energy: 0.3049404964610003 Energy: 0.3264556680395042 minimum gb energy = 0.25289379797787154 eV minimum distance = 2.4675517708694 Angstroms sigma value = 41 ======================================== theta = 129.5211963586422 ======================================== Energy: 0.4006777111703219 Energy: 0.3511556111691036 Energy: 0.4006777111703219 Energy: 0.3511556111691036 Energy: 0.4006777111703219 Energy: 0.3511556111691036 Energy: 0.3641488458272164 Energy: 0.3977921211243497 Energy: 0.3641488458272164 Energy: 0.397792121125393 Energy: 0.3641488458272164 Energy: 0.3977921211243497 Energy: 0.4272272122205122 Energy: 0.39250901656846643 Energy: 0.40278873965054196 Energy: 0.39250901656846643 Energy: 0.40278873965054196 Energy: 0.39250901656846643 Energy: 0.5800064248058464 Energy: 0.3633433180352081 Energy: 0.5800064248058464 Energy: 0.3633433180352081 Energy: 0.5800064248058464 Energy: 0.3633433180352081 Energy: 0.3908182822284671 Energy: 0.5700079439007107 Energy: 0.3908182822284671 Energy: 0.570007943901754 Energy: 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0.37087249178212167 Energy: 0.41241810365576403 Energy: 0.3951535296661628 Energy: 0.397055098849242 Energy: 0.39515352966720607 Energy: 0.397055098849242 Energy: 0.3951535296661628 Energy: 0.397055098849242 Energy: 0.3570924095502286 Energy: 0.3966580330665052 Energy: 0.3570924095502286 Energy: 0.396658033065462 Energy: 0.3570924095502286 Energy: 0.3966580330665052 Energy: 0.3112612701745509 Energy: 0.39764230422867447 Energy: 0.3112612701745509 Energy: 0.39764230422867447 Energy: 0.3112612701745509 Energy: 0.39764230422867447 minimum gb energy = 0.3112612701745509 eV minimum distance = 2.48318361977924 Angstroms sigma value = 11 ======================================== theta = 135.99657265110037 ======================================== Energy: 0.4687602183616909 Energy: 0.43457955921885666 Energy: 0.46876021836123266 Energy: 0.434579559219315 Energy: 0.46876021836123266 Energy: 0.43457955921885666 Energy: 0.4054946644931882 Energy: 0.45260271900478083 Energy: 0.4054946644931882 Energy: 0.45260271900478083 Energy: 0.4054946644931882 Energy: 0.45260271900478083 Energy: 0.444496587907088 Energy: 0.44557607297184687 Energy: 0.444496587907088 Energy: 0.44557607297184687 Energy: 0.444496587907088 Energy: 0.44557607297184687 Energy: 0.4696068182957334 Energy: 0.3801601133316206 Energy: 0.4696068182957334 Energy: 0.3801601133316206 Energy: 0.4696068182952751 Energy: 0.3801601133316206 Energy: 0.4670739165044046 Energy: 0.46203102378712146 Energy: 0.4670739165044046 Energy: 0.4620310237875797 Energy: 0.4670739165044046 Energy: 0.4620310237875797 Energy: 0.4314873686308957 Energy: 0.45355364880984433 Energy: 0.4314873686308957 Energy: 0.4535536488093861 Energy: 0.4314873686308957 Energy: 0.45355364880984433 Energy: 0.46464681537738983 Energy: 0.3938063083714381 Energy: 0.46464681537738983 Energy: 0.39380630837097974 Energy: 0.46464681537738983 Energy: 0.3938063083714381 Energy: 0.4272305245312933 Energy: 0.4627785556948668 Energy: 0.4272305245312933 Energy: 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Energy: 0.43964590680434446 Energy: 0.4534464670572179 Energy: 0.44362073615833697 Energy: 0.4180649501012901 Energy: 0.44362073615787867 Energy: 0.4180649501012901 Energy: 0.44362073615787867 Energy: 0.4180649501012901 Energy: 0.46943545548296417 Energy: 0.440797594273526 Energy: 0.4694354554834225 Energy: 0.440797594273526 Energy: 0.46943545548296417 Energy: 0.440797594273526 Energy: 0.41466116554749766 Energy: 0.4616286033026473 Energy: 0.4146611655470394 Energy: 0.4616286033026473 Energy: 0.4146611655470394 Energy: 0.4616286033026473 Energy: 0.4582999729197748 Energy: 0.4417372715502792 Energy: 0.4582999729197748 Energy: 0.4417372715502792 Energy: 0.4582999729197748 Energy: 0.4417372715502792 Energy: 0.46230811016234413 Energy: 0.44635299988728583 Energy: 0.46230811016234413 Energy: 0.44635299988774424 Energy: 0.46230811016234413 Energy: 0.44635299988774424 Energy: 0.4000852613633621 Energy: 0.5126225716093912 Energy: 0.4000852613629038 Energy: 0.5126225716093912 Energy: 0.4000852613629038 Energy: 0.5126225716093912 Energy: 0.4376639111767179 Energy: 0.44382186585012834 Energy: 0.4376639111767179 Energy: 0.4438218658505866 Energy: 0.4376639111767179 Energy: 0.44382186585012834 Energy: 0.4702050192630289 Energy: 0.41870536944393116 Energy: 0.4702050192634871 Energy: 0.41870536944393116 Energy: 0.4702050192634871 Energy: 0.41870536944393116 Energy: 0.41449252488498 Energy: 0.4564797800887648 Energy: 0.41449252488498 Energy: 0.4564797800883064 Energy: 0.41449252488498 Energy: 0.4564797800887648 Energy: 0.4328042416348333 Energy: 0.4255123719121251 Energy: 0.4328042416348333 Energy: 0.4255123719121251 Energy: 0.4328042416352916 Energy: 0.4255123719121251 Energy: 0.46308793808692483 Energy: 0.45044546052596174 Energy: 0.46308793808692483 Energy: 0.45044546052596174 Energy: 0.46308793808692483 Energy: 0.45044546052596174 minimum gb energy = 0.3801601133316206 eV minimum distance = 2.49177922799196 Angstroms sigma value = 57 ======================================== theta = 141.05755873101862 ======================================== Energy: 0.4627505318812995 Energy: 0.37670264020982697 Energy: 0.4627505318812995 Energy: 0.3767026402090114 Energy: 0.4627505318812995 Energy: 0.3767026402090114 Energy: 0.47323396213518176 Energy: 0.44679324691769146 Energy: 0.47323396213518176 Energy: 0.44679324691769146 Energy: 0.47323396213518176 Energy: 0.44679324691769146 Energy: 0.461157666536089 Energy: 0.45225859573022975 Energy: 0.461157666536089 Energy: 0.45225859573022975 Energy: 0.461157666536089 Energy: 0.45225859573022975 Energy: 0.4630100689773696 Energy: 0.4470868607254308 Energy: 0.4630100689773696 Energy: 0.4470868607246152 Energy: 0.4630100689773696 Energy: 0.4470868607246152 Energy: 0.4612544147124711 Energy: 0.4523810473029259 Energy: 0.4612544147124711 Energy: 0.4523810473029259 Energy: 0.4612544147124711 Energy: 0.4523810473029259 Energy: 0.47334088876162417 Energy: 0.493257025358321 Energy: 0.47334088876162417 Energy: 0.414861972194093 Energy: 0.47334088876162417 Energy: 0.4148619721949086 Energy: 0.4627505318812995 Energy: 0.37670264020982697 Energy: 0.46275053188211507 Energy: 0.37670264020982697 Energy: 0.4627505318812995 Energy: 0.37670264020982697 Energy: 0.47323396213436625 Energy: 0.44679324691687594 Energy: 0.47323396213436625 Energy: 0.44679324691769146 Energy: 0.47323396213518176 Energy: 0.44679324691769146 Energy: 0.461157666536089 Energy: 0.45225859573022975 Energy: 0.461157666536089 Energy: 0.4522585957294142 Energy: 0.461157666536089 Energy: 0.45225859573022975 Energy: 0.4630100689773696 Energy: 0.43505312957145836 Energy: 0.4630100689773696 Energy: 0.43505312957145836 Energy: 0.4630100689773696 Energy: 0.43505312957227393 Energy: 0.4612544147124711 Energy: 0.4523810473029259 Energy: 0.4612544147124711 Energy: 0.4523810473029259 Energy: 0.4612544147124711 Energy: 0.4523810473029259 Energy: 0.47334088876162417 Energy: 0.414861972194093 Energy: 0.47334088876162417 Energy: 0.414861972194093 Energy: 0.47334088876162417 Energy: 0.414861972194093 Energy: 0.4627505318812995 Energy: 0.37670264020982697 Energy: 0.4627505318812995 Energy: 0.37670264020982697 Energy: 0.46275053188211507 Energy: 0.37670264020982697 Energy: 0.47323396213518176 Energy: 0.44679324691769146 Energy: 0.47323396213436625 Energy: 0.44679324691769146 Energy: 0.47323396213518176 Energy: 0.44679324691769146 Energy: 0.461157666536089 Energy: 0.45225859573022975 Energy: 0.461157666536089 Energy: 0.45225859573022975 Energy: 0.461157666536089 Energy: 0.45225859573022975 Energy: 0.4630100689773696 Energy: 0.43505312957145836 Energy: 0.4630100689773696 Energy: 0.43505312957145836 Energy: 0.4630100689773696 Energy: 0.43505312957145836 Energy: 0.4612544147124711 Energy: 0.4523810473029259 Energy: 0.4612544147124711 Energy: 0.4523810473029259 Energy: 0.4612544147124711 Energy: 0.4523810473029259 minimum gb energy = 0.3767026402090114 eV minimum distance = 2.46731043259614 Angstroms sigma value = 9 ======================================== theta = 148.41366190347208 ======================================== Energy: 0.4692536979829551 Energy: 0.4421778825985488 Energy: 0.4692536979829551 Energy: 0.4421778825985488 Energy: 0.4692536979829551 Energy: 0.44217788259788293 Energy: 0.45455045543966904 Energy: 0.4532287179425542 Energy: 0.4545504554390031 Energy: 0.4532287179425542 Energy: 0.4545504554390031 Energy: 0.4532287179425542 Energy: 0.45129784622243585 Energy: 0.4649012045521941 Energy: 0.4512978462217699 Energy: 0.4649012045521941 Energy: 0.46703513781409706 Energy: 0.4649012045521941 Energy: 0.44820975096901056 Energy: 0.48511835954568744 Energy: 0.44820975096901056 Energy: 0.48511835954568744 Energy: 0.44820975096901056 Energy: 0.48511835954568744 Energy: 0.48526261406943283 Energy: 0.4576033960825596 Energy: 0.48526261406943283 Energy: 0.4576033960825596 Energy: 0.48526261406943283 Energy: 0.4576033960825596 Energy: 0.44402711423767677 Energy: 0.4641967678639318 Energy: 0.44402711423767677 Energy: 0.4641967678639318 Energy: 0.4440271142370108 Energy: 0.4641967678639318 Energy: 0.46784299737142865 Energy: 0.44661630456300694 Energy: 0.46784299737142865 Energy: 0.4466163045636729 Energy: 0.46784299737142865 Energy: 0.4466163045636729 Energy: 0.45471203789595155 Energy: 0.47943273958439203 Energy: 0.45471203789595155 Energy: 0.4794327395837261 Energy: 0.45471203789595155 Energy: 0.4794327395837261 Energy: 0.46721265484848973 Energy: 0.47290384485602627 Energy: 0.46721265484848973 Energy: 0.47290384485602627 Energy: 0.4672126548478238 Energy: 0.47290384485602627 Energy: 0.4647974425207447 Energy: 0.45555859110310737 Energy: 0.4647974425207447 Energy: 0.45555859110310737 Energy: 0.4647974425207447 Energy: 0.45555859110310737 Energy: 0.4310297341856618 Energy: 0.4552541014437528 Energy: 0.4310297341849959 Energy: 0.45525410144441864 Energy: 0.4310297341849959 Energy: 0.45525410144441864 Energy: 0.4535010541644311 Energy: 0.47553861498921896 Energy: 0.4535010541637652 Energy: 0.47553861498921896 Energy: 0.4535010541644311 Energy: 0.47553861498921896 Energy: 0.4514277377818572 Energy: 0.44101749980224103 Energy: 0.4514277377825231 Energy: 0.4410174998015752 Energy: 0.4514277377818572 Energy: 0.44101749980224103 Energy: 0.45043001065327953 Energy: 0.4515174389562818 Energy: 0.45043001065327953 Energy: 0.4515174389562818 Energy: 0.45043001065327953 Energy: 0.4515174389562818 Energy: 0.44342623714610807 Energy: 0.47502135410104945 Energy: 0.44342623714610807 Energy: 0.4750213541017153 Energy: 0.44342623714610807 Energy: 0.4750213541017153 Energy: 0.4791478326254007 Energy: 0.4462611615345407 Energy: 0.4791478326260667 Energy: 0.4462611615345407 Energy: 0.4791478326260667 Energy: 0.4462611615338748 Energy: 0.4718105386930277 Energy: 0.4480968304406048 Energy: 0.4718105386930277 Energy: 0.4480968304406048 Energy: 0.4718105386930277 Energy: 0.4480968304406048 Energy: 0.44611628871616194 Energy: 0.46020003515747243 Energy: 0.44611628871616194 Energy: 0.46020003515747243 Energy: 0.44611628871616194 Energy: 0.46020003515747243 Energy: 0.45700558311782186 Energy: 0.44851446523100186 Energy: 0.45700558311782186 Energy: 0.44851446523100186 Energy: 0.45700558311782186 Energy: 0.44851446523100186 Energy: 0.4506240248962517 Energy: 0.4513426481215597 Energy: 0.4506240248962517 Energy: 0.4513426481215597 Energy: 0.45062402489691766 Energy: 0.4513426481215597 Energy: 0.45543933152914085 Energy: 0.47446366487734193 Energy: 0.45543933152847493 Energy: 0.4744636648766761 Energy: 0.45543933152847493 Energy: 0.4744636648766761 minimum gb energy = 0.4310297341849959 eV minimum distance = 2.43698889832477 Angstroms sigma value = 27 ======================================== theta = 153.4746479833903 ======================================== Energy: 0.4715949381196123 Energy: 0.4621839580824269 Energy: 0.4715949381196123 Energy: 0.46218395808298823 Energy: 0.4715949381196123 Energy: 0.46218395808298823 Energy: 0.44638395125874486 Energy: 0.3947978295606151 Energy: 0.44638395125874486 Energy: 0.39479782956117637 Energy: 0.44638395125874486 Energy: 0.3947978295606151 Energy: 0.44423390993107215 Energy: 0.41040862211781887 Energy: 0.44423390993107215 Energy: 0.41040862211781887 Energy: 0.44423390993107215 Energy: 0.41040862211838014 Energy: 0.39171034534282173 Energy: 0.38728188451500173 Energy: 0.39171034534282173 Energy: 0.38728188451500173 Energy: 0.39171034534282173 Energy: 0.387281884515563 Energy: 0.4210418976972465 Energy: 0.40836805393666664 Energy: 0.4210418976972465 Energy: 0.40836805393666664 Energy: 0.4210418976972465 Energy: 0.40836805393666664 Energy: 0.41228917861154235 Energy: 0.4246211382593007 Energy: 0.412289178610981 Energy: 0.4246211382593007 Energy: 0.41228917861154235 Energy: 0.4246211382593007 Energy: 0.4443859369835177 Energy: 0.42333167272081196 Energy: 0.4443859369835177 Energy: 0.42333167272081196 Energy: 0.4443859369835177 Energy: 0.42333167272081196 Energy: 0.4409093453909539 Energy: 0.4360977306902341 Energy: 0.44090934539039256 Energy: 0.43609773068967284 Energy: 0.4409093453909539 Energy: 0.4360977306902341 Energy: 0.41336225501846025 Energy: 0.44002359606148955 Energy: 0.41336225501846025 Energy: 0.44002359606148955 Energy: 0.41336225501846025 Energy: 0.4400235960620509 Energy: 0.37361199325270406 Energy: 0.4091682907081028 Energy: 0.3736119932521428 Energy: 0.40916829070754146 Energy: 0.37361199325270406 Energy: 0.4091682907081028 Energy: 0.41778259031812115 Energy: 0.4301676401610887 Energy: 0.41778259031699844 Energy: 0.4301676401610887 Energy: 0.41778259031643716 Energy: 0.4301676401610887 Energy: 0.41595438681205743 Energy: 0.4075951354446129 Energy: 0.41595438681205743 Energy: 0.4075951354446129 Energy: 0.41595438681205743 Energy: 0.4075951354446129 Energy: 0.44208410128999165 Energy: 0.4093759490593605 Energy: 0.44208410128999165 Energy: 0.4093759490593605 Energy: 0.44208410128999165 Energy: 0.4093759490599218 Energy: 0.4356725951363411 Energy: 0.4193179309118747 Energy: 0.4356725951363411 Energy: 0.419317930912436 Energy: 0.4356725951363411 Energy: 0.4193179309118747 Energy: 0.4039554117484524 Energy: 0.4318637648805583 Energy: 0.4039554117478911 Energy: 0.4318637648811195 Energy: 0.4039554117478911 Energy: 0.43186376487999695 Energy: 0.4208390583524575 Energy: 0.4071914059657879 Energy: 0.4208390583524575 Energy: 0.4071914059663492 Energy: 0.4208390583524575 Energy: 0.4071914059657879 Energy: 0.37350769676286305 Energy: 0.43139769227434677 Energy: 0.37350769676286305 Energy: 0.43139769227434677 Energy: 0.37350769676286305 Energy: 0.43139769227434677 Energy: 0.38734208622127847 Energy: 0.41864673121537455 Energy: 0.38734208622127847 Energy: 0.4186467312148132 Energy: 0.38734208622127847 Energy: 0.41864673121537455 Energy: 0.4102264993575775 Energy: 0.4424075417172766 Energy: 0.4102264993575775 Energy: 0.4424075417172766 Energy: 0.4102264993575775 Energy: 0.4424075417172766 Energy: 0.4715949381196123 Energy: 0.4621839580824269 Energy: 0.4715949381196123 Energy: 0.4621839580824269 Energy: 0.4715949381196123 Energy: 0.4621839580824269 Energy: 0.4463839512581836 Energy: 0.39479782956117637 Energy: 0.44638395125874486 Energy: 0.39479782956117637 Energy: 0.44638395125874486 Energy: 0.39479782956117637 Energy: 0.44423390993107215 Energy: 0.41040862211781887 Energy: 0.4442339099305108 Energy: 0.41040862211781887 Energy: 0.4442339099305108 Energy: 0.41040862211781887 Energy: 0.39171034534226046 Energy: 0.38728188451500173 Energy: 0.39171034534226046 Energy: 0.38728188451500173 Energy: 0.39171034534282173 Energy: 0.38728188451500173 Energy: 0.4210418976972465 Energy: 0.40836805393666664 Energy: 0.4210418976972465 Energy: 0.40836805393722797 Energy: 0.4210418976972465 Energy: 0.40836805393722797 Energy: 0.41228917861154235 Energy: 0.4246211382593007 Energy: 0.41228917861154235 Energy: 0.4246211382593007 Energy: 0.41228917861154235 Energy: 0.42462113825873943 minimum gb energy = 0.37350769676286305 eV minimum distance = 2.52664808181583 Angstroms sigma value = 19 ======================================== theta = 157.15649268207542 ======================================== Energy: 0.4277399969099195 Energy: 0.4851632836157994 Energy: 0.4277399969099195 Energy: 0.4851632836157994 Energy: 0.4277399969099195 Energy: 0.4851632836153149 Energy: 0.41510741431172643 Energy: 0.41311093057311116 Energy: 0.41510741431172643 Energy: 0.4131109305735957 Energy: 0.41510741431172643 Energy: 0.4131109305735957 Energy: 0.46178594985220256 Energy: 0.38117377754736703 Energy: 0.46178594985220256 Energy: 0.38117377754688253 Energy: 0.46178594985220256 Energy: 0.38117377754688253 Energy: 0.3899968104101565 Energy: 0.4261560731684638 Energy: 0.38999681041064105 Energy: 0.4261560731684638 Energy: 0.38999681041064105 Energy: 0.4261560731684638 Energy: 0.4266321011638162 Energy: 0.42075179309957583 Energy: 0.4266321011638162 Energy: 0.42075179309957583 Energy: 0.4266321011638162 Energy: 0.42075179309957583 Energy: 0.4240572234616306 Energy: 0.4061788317051576 Energy: 0.4240572234616306 Energy: 0.4061788317051576 Energy: 0.4240572234616306 Energy: 0.4061788317051576 Energy: 0.3862681530669096 Energy: 0.4423651330224391 Energy: 0.3862681530669096 Energy: 0.44236513302292363 Energy: 0.3862681530669096 Energy: 0.44236513302292363 Energy: 0.4091892020542484 Energy: 0.45802261643154885 Energy: 0.4091892020542484 Energy: 0.4580226164310643 Energy: 0.4091892020542484 Energy: 0.4580226164305798 Energy: 0.3845924729949926 Energy: 0.3818311818508322 Energy: 0.38459247299450816 Energy: 0.3818311818508322 Energy: 0.3845924729949926 Energy: 0.3818311818508322 Energy: 0.4049762112118272 Energy: 0.42674446187733517 Energy: 0.4049762112118272 Energy: 0.42674446187733517 Energy: 0.4049762112118272 Energy: 0.4267444618768506 Energy: 0.3988284524450073 Energy: 0.4831673601286567 Energy: 0.3988284524454918 Energy: 0.4831673601286567 Energy: 0.3988284524450073 Energy: 0.4831673601286567 Energy: 0.4216670945260932 Energy: 0.38267377708002015 Energy: 0.4216670945260932 Energy: 0.38267377708002015 Energy: 0.4216670945260932 Energy: 0.38267377708002015 Energy: 0.4163002239734665 Energy: 0.4172379591113282 Energy: 0.416300223972982 Energy: 0.4172379591113282 Energy: 0.416300223972982 Energy: 0.4172379591113282 Energy: 0.40745971185025415 Energy: 0.41399099860418276 Energy: 0.40745971185025415 Energy: 0.41399099860418276 Energy: 0.40745971184976965 Energy: 0.41399099860418276 Energy: 0.40522524355832845 Energy: 0.40903152461923203 Energy: 0.40522524355784395 Energy: 0.4090315246197166 Energy: 0.40522524355784395 Energy: 0.4090315246197166 Energy: 0.4284263197617075 Energy: 0.39952534797440215 Energy: 0.4284263197617075 Energy: 0.39952534797440215 Energy: 0.42842631976219203 Energy: 0.39952534797440215 Energy: 0.3892231866191006 Energy: 0.42592980957954774 Energy: 0.38922318661861605 Energy: 0.42592980957954774 Energy: 0.3892231866191006 Energy: 0.42592980957954774 Energy: 0.42810092668935423 Energy: 0.39338955231992634 Energy: 0.42810092668935423 Energy: 0.3933895523194419 Energy: 0.42810092668935423 Energy: 0.39338955231992634 Energy: 0.47816642800914727 Energy: 0.4079885058714416 Energy: 0.4781664280086627 Energy: 0.4079885058714416 Energy: 0.4781664280086627 Energy: 0.4079885058714416 Energy: 0.4147855646160078 Energy: 0.4078183149513973 Energy: 0.41478556461552324 Energy: 0.4078183149513973 Energy: 0.41478556461552324 Energy: 0.4078183149513973 Energy: 0.39844477499036235 Energy: 0.4170669389472968 Energy: 0.39844477499036235 Energy: 0.41706693894778124 Energy: 0.39844477499036235 Energy: 0.4170669389472968 Energy: 0.42801382562488627 Energy: 0.3815106045728391 Energy: 0.4280138256253708 Energy: 0.3815106045728391 Energy: 0.4280138256253708 Energy: 0.3815106045728391 Energy: 0.4204508207898093 Energy: 0.4305650762850436 Energy: 0.4204508207893247 Energy: 0.43056507628552815 Energy: 0.4204508207893247 Energy: 0.43056507628552815 Energy: 0.410833455312286 Energy: 0.4288170535253697 Energy: 0.4108334553127705 Energy: 0.4288170535253697 Energy: 0.410833455312286 Energy: 0.4288170535258542 Energy: 0.3997079886899202 Energy: 0.39006169509746763 Energy: 0.3997079886894357 Energy: 0.39006169509746763 Energy: 0.3997079886894357 Energy: 0.39006169509746763 Energy: 0.42812116829038366 Energy: 0.4145053771496246 Energy: 0.42812116829038366 Energy: 0.4145053771491401 Energy: 0.42812116829038366 Energy: 0.4145053771491401 Energy: 0.38704102359150916 Energy: 0.4046575550055031 Energy: 0.38704102359150916 Energy: 0.4046575550055031 Energy: 0.38704102359150916 Energy: 0.4046575550055031 Energy: 0.4085844924940436 Energy: 0.4104976694151791 Energy: 0.4085844924940436 Energy: 0.4104976694146946 Energy: 0.4085844924940436 Energy: 0.4104976694146946 Energy: 0.42491893664888947 Energy: 0.4180031180640419 Energy: 0.42491893664888947 Energy: 0.41800311806501095 Energy: 0.42491893664888947 Energy: 0.41800311806452645 minimum gb energy = 0.38117377754688253 eV minimum distance = 2.50702953958626 Angstroms sigma value = 101 ======================================== theta = 159.95002427584853 ======================================== Energy: 0.41034188355817824 Energy: 0.4115890149718876 Energy: 0.41034188355817824 Energy: 0.4115890149718876 Energy: 0.4103418835586041 Energy: 0.4115890149718876 Energy: 0.44281534751557716 Energy: 0.42701150659445003 Energy: 0.44281534751557716 Energy: 0.4329043547092876 Energy: 0.44281534751557716 Energy: 0.4329043547092876 Energy: 0.40596512830891684 Energy: 0.3717849598073434 Energy: 0.40596512830891684 Energy: 0.3717849598077694 Energy: 0.40596512830891684 Energy: 0.3717849598081952 Energy: 0.3503225860197833 Energy: 0.5615471622526298 Energy: 0.3503225860197833 Energy: 0.5176839819751753 Energy: 0.3503225860197833 Energy: 0.5176839819747494 Energy: 0.3845723922270377 Energy: 0.418032207194065 Energy: 0.3845723922266118 Energy: 0.418032207193639 Energy: 0.3845723922270377 Energy: 0.418032207194065 Energy: 0.4071125225048277 Energy: 0.3732490699865373 Energy: 0.4071125225048277 Energy: 0.3732490699873891 Energy: 0.4071125225048277 Energy: 0.3732490699869633 Energy: 0.3845583541845294 Energy: 0.3860494703724677 Energy: 0.3845583541845294 Energy: 0.3860494703724677 Energy: 0.3845583541841034 Energy: 0.38604947037289356 Energy: 0.3503631992176262 Energy: 0.5067442084660391 Energy: 0.3503631992176262 Energy: 0.47802305292757974 Energy: 0.3503631992176262 Energy: 0.4780230529271538 Energy: 0.4083322221645509 Energy: 0.39528247392282745 Energy: 0.4083322221645509 Energy: 0.3952824739232533 Energy: 0.4083322221645509 Energy: 0.3952824739232533 Energy: 0.38353673859467513 Energy: 0.3948102960298201 Energy: 0.38353673859467513 Energy: 0.39131540409275006 Energy: 0.3835367385942492 Energy: 0.3869786431345577 Energy: 0.35540412141008015 Energy: 0.3649678953960006 Energy: 0.3554041214096543 Energy: 0.3649678953960006 Energy: 0.3554041214096543 Energy: 0.3649678953955747 Energy: 0.4076757537049795 Energy: 0.39702387160841823 Energy: 0.4076757537045535 Energy: 0.39702387160841823 Energy: 0.4076757537045535 Energy: 0.39702387160841823 Energy: 0.39339449313453867 Energy: 0.42384600826851615 Energy: 0.39339449313453867 Energy: 0.42384600826894214 Energy: 0.39339449313453867 Energy: 0.42384600826894214 Energy: 0.41163263276171397 Energy: 0.5114433622465263 Energy: 0.4116326327621398 Energy: 0.46495790196733655 Energy: 0.4116326327621398 Energy: 0.5114433622465263 Energy: 0.3782384186163445 Energy: 0.41657928610323836 Energy: 0.37823841861549257 Energy: 0.4165792861028125 Energy: 0.37823841861549257 Energy: 0.41657928610323836 Energy: 0.4558834322139636 Energy: 0.37504885200370286 Energy: 0.4558834322135377 Energy: 0.37504885200370286 Energy: 0.4558834322139636 Energy: 0.37504885200370286 Energy: 0.3847951636778869 Energy: 0.4467477813057929 Energy: 0.3847951636778869 Energy: 0.446747781305367 Energy: 0.3847951636778869 Energy: 0.446747781305367 Energy: 0.35047077844078633 Energy: 0.414723151303508 Energy: 0.3504707784403604 Energy: 0.414723151303508 Energy: 0.3504707784412122 Energy: 0.414723151303508 Energy: 0.4087959446885253 Energy: 0.3952527399272082 Energy: 0.4087959446889512 Energy: 0.3952527399272082 Energy: 0.4087959446889512 Energy: 0.3952527399267824 Energy: 0.42564449742127275 Energy: 0.3889682337908481 Energy: 0.42564449742127275 Energy: 0.38896823379127404 Energy: 0.42564449742127275 Energy: 0.3889682337908481 Energy: 0.3555640936024223 Energy: 0.3632817802536358 Energy: 0.3555640936019965 Energy: 0.3632817802536358 Energy: 0.3555640936019965 Energy: 0.3632817802536358 Energy: 0.4292321341731713 Energy: 0.3976485332544825 Energy: 0.4292321341731713 Energy: 0.3976485332544825 Energy: 0.4292321341731713 Energy: 0.39764853325405664 Energy: 0.36619651794654556 Energy: 0.42061733910693216 Energy: 0.36619651794654556 Energy: 0.42061733910693216 Energy: 0.3661965179469714 Energy: 0.42061733910693216 Energy: 0.3500681590658578 Energy: 0.3773651893934216 Energy: 0.350068159065432 Energy: 0.3773651893929956 Energy: 0.3500681590658578 Energy: 0.3773651893929956 Energy: 0.41052621694067204 Energy: 0.4284149808094509 Energy: 0.41052621694067204 Energy: 0.4284149808094509 Energy: 0.41052621694067204 Energy: 0.4284149808094509 Energy: 0.446060507755159 Energy: 0.3979919651523496 Energy: 0.446060507755159 Energy: 0.3979919651527754 Energy: 0.446060507755159 Energy: 0.3979919651527754 Energy: 0.4082208519911649 Energy: 0.3522139131587397 Energy: 0.4082208519911649 Energy: 0.35221391315831374 Energy: 0.4082208519907391 Energy: 0.35221391315831374 Energy: 0.4115526227792483 Energy: 0.4149485409504646 Energy: 0.41155262277967425 Energy: 0.4149485409504646 Energy: 0.4115526227792483 Energy: 0.4149485409504646 Energy: 0.3774123699150044 Energy: 0.3960933239963397 Energy: 0.37741236991457844 Energy: 0.39609332399591374 Energy: 0.3774123699150044 Energy: 0.39609332399591374 Energy: 0.4221540937030368 Energy: 0.35938157570115115 Energy: 0.4221540937030368 Energy: 0.3593815757007252 Energy: 0.4221540937030368 Energy: 0.3593815757007252 Energy: 0.351122985397914 Energy: 0.3620698030845263 Energy: 0.35112298539706216 Energy: 0.3620698030845263 Energy: 0.3511229853974881 Energy: 0.3620698030845263 Energy: 0.4329315676772673 Energy: 0.39739229672154397 Energy: 0.4329315676772673 Energy: 0.3973922967219698 Energy: 0.4329315676772673 Energy: 0.39739229672111803 Energy: 0.4310693047706087 Energy: 0.39617559327383056 Energy: 0.4310693047706087 Energy: 0.39617559327425644 Energy: 0.43106930477103467 Energy: 0.39617559327383056 minimum gb energy = 0.350068159065432 eV minimum distance = 2.54116096397874 Angstroms sigma value = 33 ======================================== theta = 180.0 ======================================== Energy: 0.011719811555524179 Energy: 0.2740135549144022 Energy: 0.011719811555524179 Energy: 0.2740135549147561 Energy: 0.011719811555524179 Energy: 0.2740135549147561 Energy: 0.012234364097181264 Energy: 0.1671181801090022 Energy: 0.012234364097181264 Energy: 0.1671181801090022 Energy: 0.012234364097181264 Energy: 0.1671181801090022 Energy: 0.2739999994261393 Energy: 0.1668111426429413 Energy: 0.2739999994261393 Energy: 0.1668111426429413 Energy: 0.2739999994261393 Energy: 0.1668111426429413 Energy: 0.012234364097181264 Energy: 0.1671181801090022 Energy: 0.012234364097181264 Energy: 0.1671181801090022 Energy: 0.012234364097181264 Energy: 0.1671181801090022 minimum gb energy = 0.011719811555524179 eV minimum distance = 2.82582225499789 Angstroms sigma value = 1