Model name: model_name=MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_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=3.3572640154045166 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: 0.010361971304901794 Energy: 0.08404409626843837 Energy: 0.010361971304651565 Energy: 0.0840440962686886 Energy: 0.010361971304651565 Energy: 0.08404409626843837 Energy: 0.08404409626843837 Energy: 0.5682536650195369 Energy: 0.0840440962686886 Energy: 0.36270889399662004 Energy: 0.0840440962686886 Energy: 0.36270889399684236 Energy: 0.010361971304651565 Energy: 0.0840440962686886 Energy: 0.010361971304651565 Energy: 0.08404409626843837 Energy: 0.010361971304651565 Energy: 0.08404409626843837 Energy: 0.0840440962686886 Energy: 0.36270889399662004 Energy: 0.08404409626843837 Energy: 0.36270889399684236 Energy: 0.08404409626818814 Energy: 0.36270889399662004 Energy: 0.010361971304901794 Energy: 0.08404409626843837 Energy: 0.010361971304651565 Energy: 0.08404409626818814 Energy: 0.010361971304651565 Energy: 0.08404409626843837 Energy: 0.0840440962679379 Energy: 0.36270889399662004 Energy: 0.0840440962686886 Energy: 0.36270889399662004 Energy: 0.0840440962679379 Energy: 0.36270889399662004 minimum gb energy = 0.010361971304651565 eV minimum distance = 2.38899571319841 Angstroms sigma value = 1 ======================================== theta = 20.049975724151484 ======================================== Energy: 0.499058970508899 Energy: 0.4827321236312235 Energy: 0.499058970508899 Energy: 0.4827321236318258 Energy: 0.4990589705095014 Energy: 0.4827321236312235 Energy: 0.4825588925799653 Energy: 0.3666043440300481 Energy: 0.4825588925799653 Energy: 0.3666043440300481 Energy: 0.4825588925799653 Energy: 0.3666043440300481 Energy: 0.4391357595877977 Energy: 0.4888626662558848 Energy: 0.4391357595871954 Energy: 0.4888626662558848 Energy: 0.4391357595877977 Energy: 0.4888626662558848 Energy: 0.43902972537292 Energy: 0.41210695813161785 Energy: 0.43902972537292 Energy: 0.41210695813161785 Energy: 0.43902972537352236 Energy: 0.41210695813161785 Energy: 0.37910804664144554 Energy: 0.3921867443670147 Energy: 0.3791080466408432 Energy: 0.39218674436641227 Energy: 0.37910804664144554 Energy: 0.39218674436641227 Energy: 0.415309618505192 Energy: 0.36917599365105397 Energy: 0.41530961850458964 Energy: 0.3691759936504516 Energy: 0.41530961850398734 Energy: 0.36917599365165626 Energy: 0.3808617592637505 Energy: 0.3990972111200496 Energy: 0.3808617592637505 Energy: 0.3990972111200496 Energy: 0.38086175926435284 Energy: 0.3990972111200496 Energy: 0.39845756833772644 Energy: 0.4636562337834047 Energy: 0.39845756833772644 Energy: 0.46365623378400705 Energy: 0.39845756833772644 Energy: 0.46365623378400705 Energy: 0.4460205242822595 Energy: 0.41326784409154216 Energy: 0.44602052428286176 Energy: 0.41326784409154216 Energy: 0.44602052428346417 Energy: 0.41326784409154216 Energy: 0.36918547982814515 Energy: 0.4558321047040097 Energy: 0.36918547982814515 Energy: 0.4558321047034073 Energy: 0.36918547982814515 Energy: 0.4558321047034073 Energy: 0.47537710141621814 Energy: 0.42845544961415577 Energy: 0.47537710141621814 Energy: 0.42845544961473064 Energy: 0.4753771014150135 Energy: 0.42845544961415577 Energy: 0.3924953201876372 Energy: 0.4823557117523601 Energy: 0.39249532019426286 Energy: 0.4823557117529624 Energy: 0.3924953201918535 Energy: 0.48235571175356473 Energy: 0.4581539710339949 Energy: 0.3572769826193172 Energy: 0.4581539710339949 Energy: 0.3572769826193172 Energy: 0.4581539710339949 Energy: 0.3572769826187148 Energy: 0.40136252642873643 Energy: 0.4652916406657403 Energy: 0.40136252642873643 Energy: 0.4652916406651379 Energy: 0.40136252642873643 Energy: 0.4652916406657403 Energy: 0.43886792839123956 Energy: 0.36241206814606286 Energy: 0.4388679283918419 Energy: 0.36241206814606286 Energy: 0.4388679283918419 Energy: 0.3624120681466652 Energy: 0.4346993803909705 Energy: 0.39972770563185245 Energy: 0.4346993803903682 Energy: 0.39972770563185245 Energy: 0.4346993803909705 Energy: 0.39972770563245474 Energy: 0.40427858824059526 Energy: 0.39422647340508077 Energy: 0.40427858823999285 Energy: 0.39422647340508077 Energy: 0.40427858824059526 Energy: 0.3942264734056831 Energy: 0.421170380564849 Energy: 0.41320325027528776 Energy: 0.421170380564849 Energy: 0.41320325027528776 Energy: 0.42117038056424666 Energy: 0.41320325027528776 Energy: 0.37752380532034036 Energy: 0.4227456557714246 Energy: 0.37752380532034036 Energy: 0.4227456557714246 Energy: 0.37752380531973795 Energy: 0.4227456557714246 Energy: 0.3958940989927628 Energy: 0.3713932067272149 Energy: 0.3958940989933651 Energy: 0.3713932067272149 Energy: 0.3958940989933651 Energy: 0.3713932067272149 Energy: 0.40186223234080365 Energy: 0.4485933585644244 Energy: 0.40186223234140594 Energy: 0.44859335856382215 Energy: 0.40186223234080365 Energy: 0.44859335856560173 Energy: 0.4359774522684925 Energy: 0.45750874689647636 Energy: 0.4359774522684925 Energy: 0.45750874689647636 Energy: 0.4359774522684925 Energy: 0.45750874689647636 Energy: 0.38625823075040044 Energy: 0.5594300458091178 Energy: 0.3862582307443772 Energy: 0.5594300458085154 Energy: 0.3862582307401608 Energy: 0.5594300458091178 minimum gb energy = 0.3572769826187148 eV minimum distance = 2.46243314490992 Angstroms sigma value = 33 ======================================== theta = 22.84350731792459 ======================================== Energy: 0.5021320152900984 Energy: 0.46779261304470965 Energy: 0.49971714789264426 Energy: 0.4677926130450522 Energy: 0.502132015290441 Energy: 0.46779261304642267 Energy: 0.5002300215251356 Energy: 0.3846299951208348 Energy: 0.5002300215247929 Energy: 0.384629995119807 Energy: 0.5002300215244504 Energy: 0.38462999512117735 Energy: 0.4130587147346321 Energy: 0.46110269975202245 Energy: 0.41305871473360434 Energy: 0.4611026997516798 Energy: 0.41305871473394695 Energy: 0.46110269975270757 Energy: 0.48660309332659385 Energy: 0.43355802525753584 Energy: 0.4866030933272791 Energy: 0.4335580252568506 Energy: 0.4866030933293347 Energy: 0.43355802525650794 Energy: 0.4476139555628066 Energy: 0.4468339996328898 Energy: 0.4476139555628066 Energy: 0.4468339996349454 Energy: 0.4476139555621214 Energy: 0.446833999635288 Energy: 0.4115548093382023 Energy: 0.46201566650535797 Energy: 0.4115548093382023 Energy: 0.461832255899601 Energy: 0.4115548093378596 Energy: 0.46201566650535797 Energy: 0.45763001356152744 Energy: 0.42025937332447094 Energy: 0.4576300135598144 Energy: 0.42998967098894036 Energy: 0.45763001356152744 Energy: 0.42025937332344304 Energy: 0.366204092103445 Energy: 0.44613057676440754 Energy: 0.3662040921048154 Energy: 0.44613057676406487 Energy: 0.3662040921061859 Energy: 0.4461305767630371 Energy: 0.5445638173605074 Energy: 0.4230228239817333 Energy: 0.5445638173605074 Energy: 0.42302282398310376 Energy: 0.5445638173618779 Energy: 0.42302282398413155 Energy: 0.40551030107785974 Energy: 0.5738238673300212 Energy: 0.40548011253899824 Energy: 0.5738238673293359 Energy: 0.40551030107580416 Energy: 0.5738238673300212 Energy: 0.4238189603522609 Energy: 0.413228534606927 Energy: 0.4238189603526035 Energy: 0.4132285346065844 Energy: 0.4238189603505479 Energy: 0.4132285346082974 Energy: 0.4220546006344835 Energy: 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Energy: 0.4890029717719797 Energy: 0.4104688207294839 Energy: 0.4890029717726649 Energy: 0.4371575912478171 Energy: 0.44960502825268 Energy: 0.43715886514315144 Energy: 0.44960502825302273 Energy: 0.43715759124713194 Energy: 0.4496050282533653 Energy: 0.5359141894185346 Energy: 0.40744203416002445 Energy: 0.5359080420751661 Energy: 0.4074420341589966 Energy: 0.5359141894171643 Energy: 0.40744203415968183 Energy: 0.4291951440103798 Energy: 0.4731163345834092 Energy: 0.4291872910073243 Energy: 0.474584847093063 Energy: 0.4291951440131207 Energy: 0.47311633458615 Energy: 0.45666554301022366 Energy: 0.3811303735565296 Energy: 0.4566655430105662 Energy: 0.381069303606988 Energy: 0.45666554301125145 Energy: 0.38113037355687224 Energy: 0.4222271140641643 Energy: 0.5380730326713984 Energy: 0.4222271140651921 Energy: 0.5380730326724262 Energy: 0.4222271140651921 Energy: 0.538073032671741 minimum gb energy = 0.366204092103445 eV minimum distance = 2.56538210912799 Angstroms sigma value = 51 ======================================== theta = 26.525352016609688 ======================================== Energy: 0.48970170979261735 Energy: 0.5207048659040223 Energy: 0.48970170979341104 Energy: 0.5207048659040223 Energy: 0.48970170979261735 Energy: 0.5207048659040223 Energy: 0.4922696686687073 Energy: 0.3828161049817862 Energy: 0.4922696686695011 Energy: 0.3828161049817862 Energy: 0.4922696686687073 Energy: 0.3828161049817862 Energy: 0.4076689150507778 Energy: 0.4364938575610805 Energy: 0.40766891505157155 Energy: 0.43649385756028675 Energy: 0.4076689150507778 Energy: 0.43649385756028675 Energy: 0.4196685402865216 Energy: 0.3744260069340269 Energy: 0.4196685402865216 Energy: 0.3744260069340269 Energy: 0.4196685402865216 Energy: 0.37442600693482075 Energy: 0.4049061503689265 Energy: 0.45895684420777066 Energy: 0.4049061503689265 Energy: 0.45895684420856453 Energy: 0.40490615036813277 Energy: 0.45895684420777066 Energy: 0.405258874265412 Energy: 0.4172661442186215 Energy: 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0.3968619227525681 Energy: 0.39595900102379017 Energy: 0.39686192275209725 Energy: 0.39595900102379017 Energy: 0.396861922753039 Energy: 0.39595900102379017 Energy: 0.33653951332276966 Energy: 0.39762222726145685 Energy: 0.33653951332276966 Energy: 0.39762222726145685 Energy: 0.3365395133222988 Energy: 0.39762222726145685 minimum gb energy = 0.3365395133222988 eV minimum distance = 2.51153017755012 Angstroms sigma value = 27 ======================================== theta = 38.94244126898138 ======================================== Energy: 0.34276943140332 Energy: 0.31356191104086856 Energy: 0.34276943140332 Energy: 0.31356191104086856 Energy: 0.34276943140332 Energy: 0.31356191104086856 Energy: 0.5186313572499617 Energy: 0.32780884337860833 Energy: 0.5186313572488084 Energy: 0.32780884337860833 Energy: 0.5186313572488084 Energy: 0.32780884337860833 Energy: 0.26358054145895565 Energy: 0.424643197016006 Energy: 0.26358054145895565 Energy: 0.424643197016006 Energy: 0.26358054145895565 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value = 57 ======================================== theta = 50.47880364135782 ======================================== Energy: -0.0026548888776681667 Energy: 0.0024980310499452835 Energy: -0.0026548888776681667 Energy: 0.0024980310499452835 Energy: -0.0026548888776681667 Energy: 0.0024980310499452835 Energy: 0.09248293297684929 Energy: -0.0020362521735060243 Energy: 0.09248293297758699 Energy: -0.0020362521742437276 Energy: 0.09248293297758699 Energy: -0.0020362521742437276 Energy: 0.03494709967454062 Energy: 0.058732933937138194 Energy: 0.03494709967454062 Energy: 0.058732933937138194 Energy: 0.03494709967454062 Energy: 0.058732933937138194 Energy: 0.005067176578036098 Energy: -0.002844869899853178 Energy: 0.0050671765787738 Energy: -0.002844869899853178 Energy: 0.005067176578036098 Energy: -0.002844869899853178 Energy: 0.09109526997738873 Energy: 0.08874861487469615 Energy: 0.09109526997812643 Energy: 0.08874861487543384 Energy: 0.09109526997812643 Energy: 0.08874861487543384 Energy: 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-0.0024258139573878337 Energy: 0.03922190782729735 Energy: -0.0024258139573878337 Energy: 0.03922190782729735 Energy: -0.0024367487909838395 Energy: 0.039060945371268696 Energy: -0.0024367487909838395 Energy: 0.0390609453720064 Energy: -0.0024367487909838395 Energy: 0.0390609453720064 Energy: 0.09163349139738954 Energy: 0.08863643348684916 Energy: 0.09163349139665182 Energy: 0.08863643348684916 Energy: 0.09163349139738954 Energy: 0.08863643348684916 minimum gb energy = -0.0028631175215055697 eV minimum distance = 2.64729804643437 Angstroms sigma value = 11 ======================================== theta = 55.8767054592047 ======================================== Energy: 0.18139261281036137 Energy: 0.2073376394080129 Energy: 0.18139261281090177 Energy: 0.20733763940963404 Energy: 0.18139261281090177 Energy: 0.20733763940855326 Energy: 0.2563706253026045 Energy: 0.2198690544616508 Energy: 0.25637062530314486 Energy: 0.2198690544616508 Energy: 0.2563706253026045 Energy: 0.2198690544616508 Energy: 0.21863044666570441 Energy: 0.3091771617282214 Energy: 0.21863044666462367 Energy: 0.3091771617282214 Energy: 0.218630446665164 Energy: 0.3091771617287617 Energy: 0.4700722045659525 Energy: 0.1760447063063431 Energy: 0.4700722045659525 Energy: 0.1760447063063431 Energy: 0.4700722045659525 Energy: 0.1760447063058027 Energy: 0.305695441527869 Energy: 0.14096944747021473 Energy: 0.30569544152840933 Energy: 0.14096944746967435 Energy: 0.305695441527869 Energy: 0.14096944746967435 Energy: 0.20411630014336518 Energy: 0.2261438304799718 Energy: 0.2041163001503902 Energy: 0.2261438304799718 Energy: 0.2041163001498498 Energy: 0.2261438304799718 Energy: 0.11879144098980748 Energy: 0.2771242741001467 Energy: 0.11879144099142862 Energy: 0.2771242740996063 Energy: 0.11879144099034786 Energy: 0.2771242740996063 Energy: 0.2445199434764105 Energy: 0.12501738496048873 Energy: 0.2445199434764105 Energy: 0.12501738496102913 Energy: 0.2445199434764105 Energy: 0.12501738496048873 Energy: 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Energy: 0.32428587087151917 Energy: 0.32569863613197697 Energy: 0.32428587087151917 Energy: 0.3256986361317954 Energy: 0.32428587087131483 Energy: 0.2857779859029402 Energy: 0.26310907560049446 Energy: 0.28577798590234993 Energy: 0.26310907560049446 Energy: 0.2857779859027359 Energy: 0.26310907560049446 Energy: 0.4476574245551433 Energy: 0.28314154253407015 Energy: 0.5060694417240076 Energy: 0.28314154253407015 Energy: 0.23189960016655603 Energy: 0.2831415425342517 Energy: 0.2857745802661563 Energy: 0.26307213844569877 Energy: 0.2857745802663606 Energy: 0.26307213844569877 Energy: 0.2857745802661563 Energy: 0.26307213844569877 Energy: 0.3256986361323856 Energy: 0.32428587087151917 Energy: 0.3256986361325899 Energy: 0.32428587087151917 Energy: 0.3256986361325899 Energy: 0.32428587087151917 Energy: 0.2857779859029402 Energy: 0.26310907560049446 Energy: 0.2857779859029402 Energy: 0.26310907560049446 Energy: 0.2857779859031445 Energy: 0.26310907560049446 Energy: 0.23228629292357153 Energy: 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======================================== Energy: 0.4798555812598965 Energy: 0.3276517040519001 Energy: 0.4798555812590574 Energy: 0.32765170405609606 Energy: 0.4798555812590574 Energy: 0.32765170405525684 Energy: 0.325456662211865 Energy: 0.31414585300662606 Energy: 0.325456662211865 Energy: 0.31414585300578685 Energy: 0.325456662211865 Energy: 0.31414585300662606 Energy: 0.3062268669687436 Energy: 0.34723057722902556 Energy: 0.3062268669687436 Energy: 0.34723057722902556 Energy: 0.3062268669687436 Energy: 0.34723057722902556 Energy: 0.37800597661754826 Energy: 0.3014677520331123 Energy: 0.37800597661754826 Energy: 0.3014677520331123 Energy: 0.37800597661754826 Energy: 0.3014677520331123 Energy: 0.3859537735359633 Energy: 0.35166879656959793 Energy: 0.38595377353512417 Energy: 0.35166879656959793 Energy: 0.3859537735359633 Energy: 0.35166879656959793 Energy: 0.26962719133167146 Energy: 0.31927602063996596 Energy: 0.26962719133167146 Energy: 0.3192760206408051 Energy: 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======================================== theta = 97.054131382119 ======================================== Energy: 0.4341430935398106 Energy: 0.24311921176812637 Energy: 0.4341430935404588 Energy: 0.24311921176812637 Energy: 0.4341430935398106 Energy: 0.24311921176780235 Energy: 0.3185150141200364 Energy: 0.27313681052097405 Energy: 0.31851501412036054 Energy: 0.27313681052065 Energy: 0.3185150141197124 Energy: 0.27313681052097405 Energy: 0.268668863708007 Energy: 0.2715538777863101 Energy: 0.26866886370768295 Energy: 0.27155387778598605 Energy: 0.2686688637083311 Energy: 0.27155387778598605 Energy: 0.36405573063353597 Energy: 0.24834836879806493 Energy: 0.3640557306332119 Energy: 0.24834836879806493 Energy: 0.36405573063353597 Energy: 0.2483483687974168 Energy: 0.31060922756134696 Energy: 0.28178911533070633 Energy: 0.3106092275619951 Energy: 0.2817891153310304 Energy: 0.31060922756167103 Energy: 0.2817891153310304 Energy: 0.2564068884311451 Energy: 0.2834670335849215 Energy: 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Energy: 0.32632036752736465 Energy: 0.20794874796856422 Energy: 0.32632036752683696 Energy: 0.30818229281827286 Energy: 0.25428322363065303 Energy: 0.30818229281827286 Energy: 0.2542832236311807 Energy: 0.30818229281827286 Energy: 0.2542832236311807 Energy: 0.2369049392719067 Energy: 0.289026518427493 Energy: 0.2369049392724344 Energy: 0.28902651842802063 Energy: 0.2369049392719067 Energy: 0.28902651842643773 Energy: 0.29393371602603474 Energy: 0.3278927952984682 Energy: 0.2939337160270901 Energy: 0.32789279529794063 Energy: 0.2939337160255071 Energy: 0.3278927952984682 Energy: 0.30179175645045825 Energy: 0.22738414369476537 Energy: 0.30179175645045825 Energy: 0.22738414369529303 Energy: 0.30179175645098594 Energy: 0.22738414369476537 Energy: 0.20633172593947158 Energy: 0.3132817857986554 Energy: 0.20633172593999924 Energy: 0.3132817857986554 Energy: 0.20633172593947158 Energy: 0.31328178579918303 minimum gb energy = 0.20633172593947158 eV minimum distance = 2.45465863369283 Angstroms sigma value = 43 ======================================== theta = 102.11511746203723 ======================================== Energy: 0.36756017434722305 Energy: 0.20092275615331542 Energy: 0.3675601743468386 Energy: 0.2009227561536999 Energy: 0.36756017434722305 Energy: 0.2009227561536999 Energy: 0.23562986738886962 Energy: 0.21811826552065822 Energy: 0.2356298673881007 Energy: 0.21811826552027375 Energy: 0.23562986738886962 Energy: 0.21811826552065822 Energy: 0.21886013547675398 Energy: 0.24673969031368764 Energy: 0.21886013547636948 Energy: 0.2467396903140721 Energy: 0.21886013547675398 Energy: 0.24673969031368764 Energy: 0.2969530098585476 Energy: 0.19814707902553333 Energy: 0.29695300985739426 Energy: 0.1981470790259178 Energy: 0.2969530098554719 Energy: 0.19814707902553333 Energy: 0.2864407305959959 Energy: 0.21259618869559332 Energy: 0.2864407305963803 Energy: 0.21259618869597777 Energy: 0.2864407305963803 Energy: 0.21259618869520888 Energy: 0.20262993131203824 Energy: 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0.32169991002293985 Energy: 0.3023160844193223 Energy: 0.32169991002293985 Energy: 0.3023160844193223 Energy: 0.32169991002354215 Energy: 0.3023160844193223 Energy: 0.2290266408982144 Energy: 0.39878381863279155 Energy: 0.2290266408982144 Energy: 0.39878381863279155 Energy: 0.2290266408982144 Energy: 0.39878381863279155 Energy: 0.29512052491509916 Energy: 0.27798560438903336 Energy: 0.29512052491509916 Energy: 0.27798560438963565 Energy: 0.2951205249144968 Energy: 0.27798560438903336 Energy: 0.3146100996822254 Energy: 0.33248373654688795 Energy: 0.3146100996822254 Energy: 0.33248373654749036 Energy: 0.3146100996822254 Energy: 0.33248373654749036 Energy: 0.2224138327516149 Energy: 0.30444698095635037 Energy: 0.22241383275221724 Energy: 0.3044469809569527 Energy: 0.2224138327516149 Energy: 0.30444698095635037 minimum gb energy = 0.2224138327516149 eV minimum distance = 2.6145939748635 Angstroms sigma value = 33 ======================================== theta = 124.1232945407953 ======================================== Energy: 0.3834314997439016 Energy: 0.2764998179502736 Energy: 0.38343149974351953 Energy: 0.2764998179502736 Energy: 0.3834314997439016 Energy: 0.2764998179502736 Energy: 0.30245362481787263 Energy: 0.34660410119541574 Energy: 0.30245362481787263 Energy: 0.34660410119541574 Energy: 0.30245362481787263 Energy: 0.3466041011957979 Energy: 0.32066841511697514 Energy: 0.3547321799073658 Energy: 0.3206684151177393 Energy: 0.3547321799073658 Energy: 0.3206684151173572 Energy: 0.3547321799073658 Energy: 0.3507772975256006 Energy: 0.28819387198180957 Energy: 0.3507772975259828 Energy: 0.28819387198142754 Energy: 0.3507772975256006 Energy: 0.28819387198180957 Energy: 0.28663308337494675 Energy: 0.3663739003214406 Energy: 0.28663308337494675 Energy: 0.3663739003214406 Energy: 0.28663308337456467 Energy: 0.36637390032105865 Energy: 0.3680089997139915 Energy: 0.35818399322490013 Energy: 0.3680089997139915 Energy: 0.35818399322490013 Energy: 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Energy: 0.31365486896109446 Energy: 0.30494049646332777 Energy: 0.3264556680383579 Energy: 0.30494049646294563 Energy: 0.3264556680383579 Energy: 0.30494049646332777 Energy: 0.3264556680383579 minimum gb energy = 0.25289379796797146 eV minimum distance = 2.46755177091123 Angstroms sigma value = 41 ======================================== theta = 129.5211963586422 ======================================== Energy: 0.4006777111693024 Energy: 0.35115561117017063 Energy: 0.4006777111693024 Energy: 0.35115561117017063 Energy: 0.4006777111693024 Energy: 0.35115561117017063 Energy: 0.3641488458209805 Energy: 0.39779212111500767 Energy: 0.3641488458209805 Energy: 0.39779212111500767 Energy: 0.3641488458209805 Energy: 0.39779212111500767 Energy: 0.42722721201510666 Energy: 0.39250901656849024 Energy: 0.40278873985077857 Energy: 0.39250901656849024 Energy: 0.4027887398497353 Energy: 0.39250901656849024 Energy: 0.5800064248069133 Energy: 0.3633433180383616 Energy: 0.5800064248079329 Energy: 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Energy: 0.40384194937698525 Energy: 0.3701271475371564 Energy: 0.3708724917602368 Energy: 0.41241810365474446 Energy: 0.3708724917602368 Energy: 0.41241810365474446 Energy: 0.3708724917602368 Energy: 0.41241810365474446 Energy: 0.39515352970998013 Energy: 0.39705509884926576 Energy: 0.39515352971102347 Energy: 0.39705509884926576 Energy: 0.39515352970998013 Energy: 0.3970550988482225 Energy: 0.35709240961491134 Energy: 0.39665803306131253 Energy: 0.35709240961491134 Energy: 0.39665803306131253 Energy: 0.35709240961491134 Energy: 0.3966580330623559 Energy: 0.31126127017979094 Energy: 0.397642304231828 Energy: 0.31126127017979094 Energy: 0.3976423042328712 Energy: 0.31126127017979094 Energy: 0.397642304231828 minimum gb energy = 0.31126127017979094 eV minimum distance = 2.48318362006851 Angstroms sigma value = 11 ======================================== theta = 135.99657265110037 ======================================== Energy: 0.4687602183626284 Energy: 0.4345795592317101 Energy: 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Energy: 0.4504454605232327 Energy: 0.4630879380864874 Energy: 0.4504454605232327 minimum gb energy = 0.3801601131648806 eV minimum distance = 2.49177922793231 Angstroms sigma value = 57 ======================================== theta = 141.05755873101862 ======================================== Energy: 0.462750531881318 Energy: 0.37670264020903 Energy: 0.4627505318821336 Energy: 0.37670264020903 Energy: 0.462750531881318 Energy: 0.37670264020903 Energy: 0.4732339621368315 Energy: 0.44679324691852557 Energy: 0.4732339621368315 Energy: 0.44679324691852557 Energy: 0.4732339621368315 Energy: 0.44679324691771 Energy: 0.461157666541001 Energy: 0.4522585957009066 Energy: 0.461157666541001 Energy: 0.4522585957017221 Energy: 0.461157666541001 Energy: 0.4522585957017221 Energy: 0.4630100689757571 Energy: 0.44708685974557094 Energy: 0.4630100689765726 Energy: 0.44708685974557094 Energy: 0.4630100689757571 Energy: 0.44708685974557094 Energy: 0.46125441471248957 Energy: 0.4523810472809428 Energy: 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0.46125441471248957 Energy: 0.4523810472809428 minimum gb energy = 0.3767026402082145 eV minimum distance = 2.4673104325621 Angstroms sigma value = 9 ======================================== theta = 148.41366190347208 ======================================== Energy: 0.4692536979763263 Energy: 0.4421778825998806 Energy: 0.4692536979769922 Energy: 0.44217788260054647 Energy: 0.4692536979763263 Energy: 0.44217788260054647 Energy: 0.45455045547030054 Energy: 0.4532287179032962 Energy: 0.45455045547030054 Energy: 0.4532287179032962 Energy: 0.4545504554709664 Energy: 0.4532287179032962 Energy: 0.4512978456560551 Energy: 0.4649012045515282 Energy: 0.4512978456560551 Energy: 0.4649012045515282 Energy: 0.46703513863149293 Energy: 0.4649012045515282 Energy: 0.4482097509710083 Energy: 0.48511835954241844 Energy: 0.4482097509703424 Energy: 0.48511835954241844 Energy: 0.4482097509703424 Energy: 0.48511835954241844 Energy: 0.48526261407279264 Energy: 0.45760339657375393 Energy: 0.48526261407279264 Energy: 0.45760339657375393 Energy: 0.48526261407279264 Energy: 0.45760339657375393 Energy: 0.4440271141851006 Energy: 0.46419676786462805 Energy: 0.4440271141851006 Energy: 0.46419676786462805 Energy: 0.4440271141851006 Energy: 0.46419676786462805 Energy: 0.46784299737342633 Energy: 0.4466163045637031 Energy: 0.46784299737342633 Energy: 0.4466163045637031 Energy: 0.46784299737342633 Energy: 0.4466163045637031 Energy: 0.4547120379591821 Energy: 0.479432739899243 Energy: 0.4547120379591821 Energy: 0.479432739899243 Energy: 0.4547120379585162 Energy: 0.47943273989990903 Energy: 0.46721265480590213 Energy: 0.47290384494589294 Energy: 0.46721265480590213 Energy: 0.47290384494589294 Energy: 0.46721265480590213 Energy: 0.47290384494589294 Energy: 0.46479744251941285 Energy: 0.45555859110643687 Energy: 0.46479744251874694 Energy: 0.45555859110643687 Energy: 0.46479744251941285 Energy: 0.455558591105771 Energy: 0.4310297341337516 Energy: 0.45525410144644657 Energy: 0.4310297341337516 Energy: 0.4552541014471125 Energy: 0.43102973413441753 Energy: 0.45525410144644657 Energy: 0.4535010532012932 Energy: 0.47553861499191286 Energy: 0.45350105320062734 Energy: 0.4755386149925787 Energy: 0.45350105320062734 Energy: 0.4755386149925787 Energy: 0.451427737916309 Energy: 0.44101749959992764 Energy: 0.451427737916309 Energy: 0.4410174995992618 Energy: 0.451427737916309 Energy: 0.44101749959992764 Energy: 0.45043001064329097 Energy: 0.4515174389682681 Energy: 0.4504300106439569 Energy: 0.4515174389682681 Energy: 0.4504300106439569 Energy: 0.4515174389682681 Energy: 0.4434262371474702 Energy: 0.47502135409442064 Energy: 0.44342623714680435 Energy: 0.47502135409575247 Energy: 0.44342623714680435 Energy: 0.47502135409575247 Energy: 0.4791478326280946 Energy: 0.44626116149864253 Energy: 0.47914783262742877 Energy: 0.44626116149864253 Energy: 0.4791478326280946 Energy: 0.4462611614993084 Energy: 0.47181053869039435 Energy: 0.4480968304479297 Energy: 0.47181053869039435 Energy: 0.4480968304479297 Energy: 0.4718105386910602 Energy: 0.4480968304479297 Energy: 0.4461162887062036 Energy: 0.4602000351541732 Energy: 0.4461162887062036 Energy: 0.46020003515350727 Energy: 0.4461162887062036 Energy: 0.46020003515350727 Energy: 0.4570055831644653 Energy: 0.4485144652329995 Energy: 0.4570055831644653 Energy: 0.4485144652323336 Energy: 0.45700558316513124 Energy: 0.4485144652323336 Energy: 0.45062402489428427 Energy: 0.451342648119562 Energy: 0.45062402489561604 Energy: 0.451342648119562 Energy: 0.4506240248949501 Energy: 0.451342648119562 Energy: 0.45543933152581134 Energy: 0.4744636648747086 Energy: 0.45543933152514543 Energy: 0.4744636648747086 Energy: 0.45543933152581134 Energy: 0.4744636648747086 minimum gb energy = 0.4310297341337516 eV minimum distance = 2.43698889832476 Angstroms sigma value = 27 ======================================== theta = 153.4746479833903 ======================================== Energy: 0.47159493811795383 Energy: 0.4621839580807685 Energy: 0.47159493811739256 Energy: 0.4621839580802072 Energy: 0.47159493811739256 Energy: 0.4621839580802072 Energy: 0.44638395125708646 Energy: 0.39479782956456977 Energy: 0.4463839512565251 Energy: 0.39479782956456977 Energy: 0.44638395125708646 Energy: 0.39479782956456977 Energy: 0.4442339099327816 Energy: 0.41040862185191207 Energy: 0.4442339099327816 Energy: 0.41040862185191207 Energy: 0.4442339099327816 Energy: 0.41040862185191207 Energy: 0.3917103453445312 Energy: 0.387281884512782 Energy: 0.39171034534396987 Energy: 0.3872818845122206 Energy: 0.39171034534396987 Energy: 0.3872818845122206 Energy: 0.4210418977012012 Energy: 0.40836805425816847 Energy: 0.4210418977006398 Energy: 0.4083680542576072 Energy: 0.4210418977012012 Energy: 0.4083680542576072 Energy: 0.4122891786042963 Energy: 0.424621138259862 Energy: 0.4122891786042963 Energy: 0.4246211382593007 Energy: 0.4122891786042963 Energy: 0.4246211382593007 Energy: 0.444385936986911 Energy: 0.4233316727185923 Energy: 0.44438593698747225 Energy: 0.4233316727185923 Energy: 0.44438593698747225 Energy: 0.4233316727185923 Energy: 0.440909345392102 Energy: 0.436097730687453 Energy: 0.4409093453915407 Energy: 0.436097730687453 Energy: 0.4409093453915407 Energy: 0.436097730687453 Energy: 0.4133622550156793 Energy: 0.4400235960615151 Energy: 0.4133622550156793 Energy: 0.4400235960615151 Energy: 0.4133622550162406 Energy: 0.4400235960615151 Energy: 0.37361199324880046 Energy: 0.4091682908130673 Energy: 0.37361199324880046 Energy: 0.4091682908136286 Energy: 0.37361199324880046 Energy: 0.4091682908130673 Energy: 0.41778259032375975 Energy: 0.43016764037430916 Energy: 0.41778259032319837 Energy: 0.43016764037430916 Energy: 0.41778259032319837 Energy: 0.43016764037430916 Energy: 0.4159543868093019 Energy: 0.40759513544517423 Energy: 0.4159543868093019 Energy: 0.40759513544517423 Energy: 0.4159543868093019 Energy: 0.40759513544517423 Energy: 0.442084101293385 Energy: 0.409375949059386 Energy: 0.442084101293385 Energy: 0.409375949059386 Energy: 0.44208410129394626 Energy: 0.4093759490588247 Energy: 0.43567259513580536 Energy: 0.4193179309118747 Energy: 0.43567259513580536 Energy: 0.4193179309118747 Energy: 0.43567259513580536 Energy: 0.4193179309118747 Energy: 0.40395541174454874 Energy: 0.4318637648777517 Energy: 0.40395541174454874 Energy: 0.4318637648771904 Energy: 0.40395541174454874 Energy: 0.4318637648777517 Energy: 0.42083905835304436 Energy: 0.4071914063316075 Energy: 0.4208390583524831 Energy: 0.4071914063310462 Energy: 0.4208390583536057 Energy: 0.4071914063310462 Energy: 0.3735076967645724 Energy: 0.43139769227886277 Energy: 0.3735076967645724 Energy: 0.43139769227886277 Energy: 0.3735076967645724 Energy: 0.43139769227830144 Energy: 0.38734208622074273 Energy: 0.4186467315694321 Energy: 0.38734208622018135 Energy: 0.4186467315694321 Energy: 0.38734208622018135 Energy: 0.4186467315694321 Energy: 0.4102264993604095 Energy: 0.44240754171617946 Energy: 0.41022649935984823 Energy: 0.44240754171617946 Energy: 0.4102264993604095 Energy: 0.44240754171617946 Energy: 0.47159493811683123 Energy: 0.4621839580802072 Energy: 0.47159493811739256 Energy: 0.46218395807964585 Energy: 0.47159493811683123 Energy: 0.4621839580802072 Energy: 0.44638395125708646 Energy: 0.39479782956456977 Energy: 0.4463839512565251 Energy: 0.39479782956510556 Energy: 0.4463839512576478 Energy: 0.39479782956456977 Energy: 0.4442339099327816 Energy: 0.41040862185078936 Energy: 0.4442339099322203 Energy: 0.41040862185078936 Energy: 0.4442339099327816 Energy: 0.41040862185191207 Energy: 0.3917103453434086 Energy: 0.38728188451165935 Energy: 0.39171034534396987 Energy: 0.3872818845122206 Energy: 0.3917103453434086 Energy: 0.3872818845122206 Energy: 0.42104189770176254 Energy: 0.40836805425816847 Energy: 0.4210418977012012 Energy: 0.40836805425816847 Energy: 0.42104189770176254 Energy: 0.4083680542587298 Energy: 0.412289178603735 Energy: 0.42462113825873943 Energy: 0.412289178603735 Energy: 0.42462113825873943 Energy: 0.412289178603735 Energy: 0.42462113825873943 minimum gb energy = 0.3735076967645724 eV minimum distance = 2.52664808181579 Angstroms sigma value = 19 ======================================== theta = 157.15649268207542 ======================================== Energy: 0.4277399969080034 Energy: 0.48516328361291433 Energy: 0.4277399969080034 Energy: 0.48516328361242983 Energy: 0.4277399969080034 Energy: 0.48516328361242983 Energy: 0.41510740934429624 Energy: 0.41311093069126686 Energy: 0.41510740934478074 Energy: 0.41311093069126686 Energy: 0.41510740934429624 Energy: 0.41311093069126686 Energy: 0.4617859499572984 Energy: 0.38117377754932713 Energy: 0.4617859499568138 Energy: 0.38117377754932713 Energy: 0.4617859499572984 Energy: 0.38117377754932713 Energy: 0.3899968103622335 Energy: 0.42615607317088633 Energy: 0.38999681036174905 Energy: 0.42615607317088633 Energy: 0.3899968103622335 Energy: 0.42615607317088633 Energy: 0.42663210117837363 Energy: 0.4207517930753721 Energy: 0.42663210117837363 Energy: 0.4207517930753721 Energy: 0.4266321011788582 Energy: 0.4207517930753721 Energy: 0.4240572234616527 Energy: 0.4061788317047172 Energy: 0.42405722346116814 Energy: 0.4061788317047172 Energy: 0.42405722346116814 Energy: 0.4061788317047172 Energy: 0.3862681529748957 Energy: 0.4423651324974664 Energy: 0.3862681529753802 Energy: 0.4423651324974664 Energy: 0.3862681529748957 Energy: 0.44236513249795095 Energy: 0.40918920193994684 Energy: 0.45802261640252195 Energy: 0.40918920193994684 Energy: 0.45802261640300646 Energy: 0.4091892019404313 Energy: 0.45802261640252195 Energy: 0.38459247295673793 Energy: 0.38183118184891623 Energy: 0.38459247295673793 Energy: 0.3818311818484317 Energy: 0.38459247295673793 Energy: 0.3818311818484317 Energy: 0.4049762114544814 Energy: 0.4267444618826869 Energy: 0.4049762114544814 Energy: 0.4267444618826869 Energy: 0.4049762114544814 Energy: 0.4267444618826869 Energy: 0.3988284525065187 Energy: 0.48316736013497746 Energy: 0.3988284525065187 Energy: 0.48316736013497746 Energy: 0.3988284525065187 Energy: 0.48316736013497746 Energy: 0.42166709429751187 Energy: 0.3826737772296915 Energy: 0.42166709429751187 Energy: 0.38267377723066054 Energy: 0.4216670942970273 Energy: 0.382673777230176 Energy: 0.4163002235269633 Energy: 0.4172379591108657 Energy: 0.4163002235269633 Energy: 0.4172379591108657 Energy: 0.4163002235269633 Energy: 0.41723795911135025 Energy: 0.40745971185124524 Energy: 0.41399099860805894 Energy: 0.40745971185172974 Energy: 0.4139909986085434 Energy: 0.40745971185172974 Energy: 0.41399099860805894 Energy: 0.40522524356949435 Energy: 0.40903152462458375 Energy: 0.40522524356949435 Energy: 0.40903152462458375 Energy: 0.40522524356949435 Energy: 0.4090315246250683 Energy: 0.4284263218592196 Energy: 0.39952534797636224 Energy: 0.4284263218592196 Energy: 0.39952534797636224 Energy: 0.4284263218587351 Energy: 0.39952534797636224 Energy: 0.38922318661282385 Energy: 0.4259298095432311 Energy: 0.38922318661282385 Energy: 0.4259298095432311 Energy: 0.38922318661282385 Energy: 0.4259298095432311 Energy: 0.4281009291685105 Energy: 0.39338953110563085 Energy: 0.4281009291685105 Energy: 0.39338953110514635 Energy: 0.428100929168995 Energy: 0.39338953110514635 Energy: 0.47816642799848796 Energy: 0.4079885058690411 Energy: 0.47816642799848796 Energy: 0.4079885058690411 Energy: 0.47816642799848796 Energy: 0.4079885058690411 Energy: 0.4147855646242665 Energy: 0.4078183151349627 Energy: 0.4147855646242665 Energy: 0.40781831513447814 Energy: 0.4147855646242665 Energy: 0.4078183151349627 Energy: 0.39844477462276917 Energy: 0.4170669329056515 Energy: 0.39844477462276917 Energy: 0.4170669329056515 Energy: 0.39844477462276917 Energy: 0.417066932906136 Energy: 0.4280138256258553 Energy: 0.3815106045656155 Energy: 0.4280138256253708 Energy: 0.3815106045656155 Energy: 0.4280138256258553 Energy: 0.381510604565131 Energy: 0.42045082078934676 Energy: 0.43056507461954324 Energy: 0.4204508207898313 Energy: 0.43056507462002774 Energy: 0.42045082078934676 Energy: 0.43056507461954324 Energy: 0.4108334560315054 Energy: 0.4288170520114787 Energy: 0.4108334560315054 Energy: 0.4288170520109941 Energy: 0.4108334560315054 Energy: 0.4288170520109941 Energy: 0.39970798910495187 Energy: 0.3900616951110561 Energy: 0.39970798910495187 Energy: 0.3900616951110561 Energy: 0.39970798910495187 Energy: 0.3900616951110561 Energy: 0.42812116826814 Energy: 0.4145053772004988 Energy: 0.42812116826814 Energy: 0.4145053772004988 Energy: 0.42812116826814 Energy: 0.4145053772004988 Energy: 0.3870410236002304 Energy: 0.40465755504765594 Energy: 0.3870410236002304 Energy: 0.40465755504765594 Energy: 0.3870410236002304 Energy: 0.40465755504765594 Energy: 0.4085844923497461 Energy: 0.41049766941617016 Energy: 0.4085844923497461 Energy: 0.41049766941617016 Energy: 0.4085844923492617 Energy: 0.41049766941617016 Energy: 0.42491893664503544 Energy: 0.41800311806261037 Energy: 0.42491893664503544 Energy: 0.4180031180630949 Energy: 0.42491893664503544 Energy: 0.4180031180630949 minimum gb energy = 0.38117377754932713 eV minimum distance = 2.50702953958623 Angstroms sigma value = 101 ======================================== theta = 159.95002427584853 ======================================== Energy: 0.41034188355012463 Energy: 0.41158901496977734 Energy: 0.41034188355053114 Energy: 0.41158901496977734 Energy: 0.41034188355053114 Energy: 0.41158901496935146 Energy: 0.4428153479119474 Energy: 0.4270115066642803 Energy: 0.4428153479123732 Energy: 0.4329043547229169 Energy: 0.4428153479119474 Energy: 0.4329043547229169 Energy: 0.4059651265587822 Energy: 0.37178495982482523 Energy: 0.4059651265587822 Energy: 0.37178495982439935 Energy: 0.4059651265587822 Energy: 0.37178495982439935 Energy: 0.35032258601000665 Energy: 0.561547162638352 Energy: 0.35032258600915483 Energy: 0.5176840020280689 Energy: 0.35032258601043254 Energy: 0.517684002027643 Energy: 0.38457239223257456 Energy: 0.4180322071868438 Energy: 0.384572392232168 Energy: 0.4180322071868438 Energy: 0.38457239223257456 Energy: 0.4180322071868438 Energy: 0.4071125225044211 Energy: 0.3732490699844271 Energy: 0.4071125225044211 Energy: 0.3732490699844271 Energy: 0.40711252250399527 Energy: 0.373249069984853 Energy: 0.38455835419264106 Energy: 0.3860495569966463 Energy: 0.3845583541939188 Energy: 0.3860495569970722 Energy: 0.3845583541943447 Energy: 0.3860495569966463 Energy: 0.35036319877488964 Energy: 0.5067442083804886 Energy: 0.3503631987753156 Energy: 0.47802305099352815 Energy: 0.35036319877488964 Energy: 0.4780230509931022 Energy: 0.40833222282700044 Energy: 0.3952824739198654 Energy: 0.40833222282700044 Energy: 0.3952824739198654 Energy: 0.40833222282700044 Energy: 0.3952824739198654 Energy: 0.3835367385606408 Energy: 0.39481027130293794 Energy: 0.3835367385606408 Energy: 0.3913154041634323 Energy: 0.3835367385606408 Energy: 0.38697860467680206 Energy: 0.3554041213415663 Energy: 0.36496789548286757 Energy: 0.3554041213415663 Energy: 0.36496789548286757 Energy: 0.3554041213415663 Energy: 0.36496789548286757 Energy: 0.40767575370585063 Energy: 0.39702387175744913 Energy: 0.4076757537062765 Energy: 0.39702387175744913 Energy: 0.4076757537062765 Energy: 0.39702387175744913 Energy: 0.3933944931337062 Energy: 0.4238460083379207 Energy: 0.3933944931332803 Energy: 0.4238460083383466 Energy: 0.3933944931332803 Energy: 0.4238460083383466 Energy: 0.4116326327459938 Energy: 0.5114433623512815 Energy: 0.4116326327459938 Energy: 0.4649578964359271 Energy: 0.4116326327459938 Energy: 0.5114433623521335 Energy: 0.37823841862784413 Energy: 0.4165792860977209 Energy: 0.37823841862784413 Energy: 0.4165792860977209 Energy: 0.37823841862784413 Energy: 0.4165792860977209 Energy: 0.4558834322165384 Energy: 0.3750488520037222 Energy: 0.45588343221696437 Energy: 0.3750488520037222 Energy: 0.4558834322165384 Energy: 0.37504885200414806 Energy: 0.38479516367662847 Energy: 0.4467477814497128 Energy: 0.38479516367620265 Energy: 0.4467477814497128 Energy: 0.38479516367662847 Energy: 0.4467477814497128 Energy: 0.3504707791598436 Energy: 0.4147231513077865 Energy: 0.35047077916026953 Energy: 0.4147231513077865 Energy: 0.3504707791606954 Energy: 0.4147231513077865 Energy: 0.40879594471791325 Energy: 0.3952527399233944 Energy: 0.4087959447183392 Energy: 0.39525273992296844 Energy: 0.4087959447183392 Energy: 0.3952527399233944 Energy: 0.4256444971914152 Energy: 0.3889682337282969 Energy: 0.4256444971914152 Energy: 0.3889682337282969 Energy: 0.42564449719226705 Energy: 0.3889682337282969 Energy: 0.35556409360031216 Energy: 0.36328178034646547 Energy: 0.35556409360073804 Energy: 0.3632817803460396 Energy: 0.35556409360073804 Energy: 0.3632817803460396 Energy: 0.4292321341702092 Energy: 0.39764853325152055 Energy: 0.4292321341697834 Energy: 0.39764853325152055 Energy: 0.4292321341697834 Energy: 0.39764853325152055 Energy: 0.36619651782523777 Energy: 0.4206173391031183 Energy: 0.36619651782481183 Energy: 0.4206173391031183 Energy: 0.36619651782523777 Energy: 0.4206173391031183 Energy: 0.35006815894455007 Energy: 0.37736518938534863 Energy: 0.35006815894455007 Energy: 0.37736518938534863 Energy: 0.3500681589441242 Energy: 0.37736518938534863 Energy: 0.41052621694409874 Energy: 0.4284149808337473 Energy: 0.4105262169445246 Energy: 0.4284149808337473 Energy: 0.41052621694495045 Energy: 0.4284149808337473 Energy: 0.44606050775177103 Energy: 0.39799196515151714 Energy: 0.44606050775219697 Energy: 0.39799196515109114 Energy: 0.44606050775177103 Energy: 0.39799196515151714 Energy: 0.4082208520162938 Energy: 0.3522139140242529 Energy: 0.4082208520167198 Energy: 0.35221391402467883 Energy: 0.4082208520162938 Energy: 0.35221391402553065 Energy: 0.4115526227771381 Energy: 0.41494854095431716 Energy: 0.41155262277756405 Energy: 0.41494854095431716 Energy: 0.4115526227771381 Energy: 0.41494854095431716 Energy: 0.37741237002527706 Energy: 0.3960933239997663 Energy: 0.37741237002527706 Energy: 0.3960933239993404 Energy: 0.37741237002527706 Energy: 0.3960933239993404 Energy: 0.4221540936540955 Energy: 0.3593808422006085 Energy: 0.4221540936540955 Energy: 0.35938084220103444 Energy: 0.4221540936540955 Energy: 0.3593808422018862 Energy: 0.3511229846375819 Energy: 0.3620698030564547 Energy: 0.3511229846375819 Energy: 0.36206980305602887 Energy: 0.35112298463715597 Energy: 0.36206980305602887 Energy: 0.4329315676794162 Energy: 0.3973922967164524 Energy: 0.4329315676794162 Energy: 0.39739229671602644 Energy: 0.4329315676794162 Energy: 0.3973922967164524 Energy: 0.4310693047693504 Energy: 0.39617559327214624 Energy: 0.43106930476977623 Energy: 0.39617559327257224 Energy: 0.4310693047693504 Energy: 0.3961755932729981 minimum gb energy = 0.3500681589441242 eV minimum distance = 2.54116096396061 Angstroms sigma value = 33 ======================================== theta = 180.0 ======================================== Energy: 0.011719811557627784 Energy: 0.27401355491477575 Energy: 0.011719811557627784 Energy: 0.27401355491442186 Energy: 0.011719811557627784 Energy: 0.27401355491477575 Energy: 0.012234364097200925 Energy: 0.16711818010902188 Energy: 0.012234364096512828 Energy: 0.16711818010937574 Energy: 0.012234364096847047 Energy: 0.16711818010902188 Energy: 0.27399999853590196 Energy: 0.16681114264296099 Energy: 0.27399999853590196 Energy: 0.16681114264296099 Energy: 0.27399999853590196 Energy: 0.16681114264331484 Energy: 0.012234364096158952 Energy: 0.16711818010902188 Energy: 0.012234364096512828 Energy: 0.16711818010937574 Energy: 0.012234364096158952 Energy: 0.16711818010902188 minimum gb energy = 0.011719811557627784 eV minimum distance = 2.825822254991 Angstroms sigma value = 1