Model name: model_name=MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_001 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=3.357264043064316 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: 0.010363053620730369 Energy: 0.08404517858426694 Energy: 0.01036305362048014 Energy: 0.08404517858426694 Energy: 0.01036305362048014 Energy: 0.08404517858426694 Energy: 0.08404517858451717 Energy: 0.5682547811572389 Energy: 0.08404517858426694 Energy: 0.36271000337035336 Energy: 0.08404517858426694 Energy: 0.3627100033705757 Energy: 0.01036305362048014 Energy: 0.08404517858451717 Energy: 0.01036305362048014 Energy: 0.08404517858401672 Energy: 0.01036305362048014 Energy: 0.08404517858426694 Energy: 0.08404517858401672 Energy: 0.3627100033701031 Energy: 0.08404517858426694 Energy: 0.36271000337035336 Energy: 0.08404517858401672 Energy: 0.3627100033701031 Energy: 0.010363053620730369 Energy: 0.08404517858426694 Energy: 0.01036305362048014 Energy: 0.08404517858376648 Energy: 0.01036305362048014 Energy: 0.08404517858401672 Energy: 0.08404517858426694 Energy: 0.3627100033705757 Energy: 0.08404517858426694 Energy: 0.3627100033705757 Energy: 0.08404517858376648 Energy: 0.36271000337035336 minimum gb energy = 0.01036305362048014 eV minimum distance = 2.38899571319843 Angstroms sigma value = 1 ======================================== theta = 20.049975724151484 ======================================== Energy: 0.4990607024191728 Energy: 0.48273386886390224 Energy: 0.49906070241977507 Energy: 0.48273386886390224 Energy: 0.4990607024191728 Energy: 0.48273386886390224 Energy: 0.48256063115205755 Energy: 0.36660609592331334 Energy: 0.4825606311514552 Energy: 0.36660609592391574 Energy: 0.4825606311514552 Energy: 0.36660609592391574 Energy: 0.43913750315516564 Energy: 0.4888644114885636 Energy: 0.4391375031539883 Energy: 0.4888644114885636 Energy: 0.4391375031545633 Energy: 0.4888644114885636 Energy: 0.43903146727560666 Energy: 0.41210870336429656 Energy: 0.43903146727560666 Energy: 0.41210870336429656 Energy: 0.43903146727560666 Energy: 0.41210870336429656 Energy: 0.3791097918735219 Energy: 0.3921884895990911 Energy: 0.3791097918735219 Energy: 0.3921884895990911 Energy: 0.3791097918741242 Energy: 0.3921884895990911 Energy: 0.41531136373726846 Energy: 0.3691777388837327 Energy: 0.41531136373726846 Energy: 0.3691777388837327 Energy: 0.4153113637378708 Energy: 0.3691777388837327 Energy: 0.3808635011664372 Energy: 0.39909894969153953 Energy: 0.3808635011664372 Energy: 0.3990989496909372 Energy: 0.3808635011664372 Energy: 0.39909894969153953 Energy: 0.3984593135704052 Energy: 0.4636579690242728 Energy: 0.3984593135704052 Energy: 0.4636579690242728 Energy: 0.3984593135704052 Energy: 0.46365796902487516 Energy: 0.4460222695155406 Energy: 0.41326958266303204 Energy: 0.4460222695155406 Energy: 0.4132695826636343 Energy: 0.4460222695155406 Energy: 0.41326958266303204 Energy: 0.36918723172201273 Energy: 0.455833846606094 Energy: 0.36918723172201273 Energy: 0.455833846606094 Energy: 0.36918723172201273 Energy: 0.455833846606094 Energy: 0.4753788433177001 Energy: 0.4284571948468345 Energy: 0.4753788433189048 Energy: 0.4284571948468345 Energy: 0.47537884332010943 Energy: 0.4284571948468345 Energy: 0.392497065422123 Energy: 0.4823574536550467 Energy: 0.39249706541971363 Energy: 0.482357453655649 Energy: 0.3924970654215207 Energy: 0.482357453655649 Energy: 0.4581557129360792 Energy: 0.35727873451318476 Energy: 0.4581557129360792 Energy: 0.35727873451318476 Energy: 0.45815571293668156 Energy: 0.35727873451318476 Energy: 0.4013642650008286 Energy: 0.4652933858978167 Energy: 0.4013642650008286 Energy: 0.4652933858978167 Energy: 0.4013642650002264 Energy: 0.46529338589841895 Energy: 0.43886966696272944 Energy: 0.36241381670933603 Energy: 0.43886966696272944 Energy: 0.36241381670933603 Energy: 0.43886966696333174 Energy: 0.36241381670933603 Energy: 0.43470111896246033 Energy: 0.39972945086392886 Energy: 0.43470111896246033 Energy: 0.39972945086513345 Energy: 0.43470111896246033 Energy: 0.39972945086513345 Energy: 0.40428033347327397 Energy: 0.39422821863775953 Energy: 0.40428033347327397 Energy: 0.39422821863775953 Energy: 0.4042803334738763 Energy: 0.39422821863775953 Energy: 0.4211721257969253 Energy: 0.41320498884677764 Energy: 0.42117212579752766 Energy: 0.41320498884677764 Energy: 0.4211721257969253 Energy: 0.41320498884677764 Energy: 0.3775255538830111 Energy: 0.4227474010047057 Energy: 0.3775255538836134 Energy: 0.42274740100410335 Energy: 0.3775255538830111 Energy: 0.42274740100410335 Energy: 0.39589583756485497 Energy: 0.3713949519598937 Energy: 0.39589583756485497 Energy: 0.37139495196049604 Energy: 0.3958958375642527 Energy: 0.3713949519598937 Energy: 0.40186397757408476 Energy: 0.44859510379828044 Energy: 0.40186397757408476 Energy: 0.44859510379710316 Energy: 0.40186397757348247 Energy: 0.44859510379710316 Energy: 0.43597919750117126 Energy: 0.45751048546796624 Energy: 0.43597919750117126 Energy: 0.45751048546796624 Energy: 0.43597919750117126 Energy: 0.4575104854673639 Energy: 0.3862599893024726 Energy: 0.5594317843806076 Energy: 0.3862599893000632 Energy: 0.5594317843806076 Energy: 0.3862599892916306 Energy: 0.5594317843806076 minimum gb energy = 0.35727873451318476 eV minimum distance = 2.46243314490997 Angstroms sigma value = 33 ======================================== theta = 22.84350731792459 ======================================== Energy: 0.502133542201645 Energy: 0.46779413995625607 Energy: 0.49971867669894793 Energy: 0.46779413995728386 Energy: 0.5021335422026727 Energy: 0.4677941399586544 Energy: 0.500231548436682 Energy: 0.3846315258215844 Energy: 0.5002315484370247 Energy: 0.3846315258205566 Energy: 0.5002315484356542 Energy: 0.384631525821927 Energy: 0.4130602416465212 Energy: 0.46110423045277205 Energy: 0.41306024164515076 Energy: 0.46110423045242943 Energy: 0.413060241645836 Energy: 0.4611042304534572 Energy: 0.48660462213289757 Energy: 0.4335595559579428 Energy: 0.4866046221339254 Energy: 0.43355955595760026 Energy: 0.48660462213563843 Energy: 0.43355955595725765 Energy: 0.44761548436911036 Energy: 0.44683551517853953 Energy: 0.44761548436911036 Energy: 0.4468355151802526 Energy: 0.4476154843680826 Energy: 0.4468355151802526 Energy: 0.411556338144506 Energy: 0.4620171934169044 Energy: 0.411556338144506 Energy: 0.46183378281148996 Energy: 0.4115563381441634 Energy: 0.46201719341724695 Energy: 0.45763154236748854 Energy: 0.42026090307801317 Energy: 0.4576315423661182 Energy: 0.4299911997952441 Energy: 0.4576315423678312 Energy: 0.4202609030769854 Energy: 0.36620563227601916 Energy: 0.44613210367595385 Energy: 0.36620563227773223 Energy: 0.44613210367561135 Energy: 0.36620563227944525 Energy: 0.44613210367492606 Energy: 0.5445653480612571 Energy: 0.42302435089362234 Energy: 0.5445653480612571 Energy: 0.4230243508946501 Energy: 0.5445653480629702 Energy: 0.42302435089533535 Energy: 0.4055118431451913 Energy: 0.5738253885589463 Energy: 0.40548165460632973 Energy: 0.5738253885579185 Energy: 0.40551184314313565 Energy: 0.5738253885586037 Energy: 0.4238204872641499 Energy: 0.4132300766739159 Energy: 0.42382048726449256 Energy: 0.4132300766739159 Energy: 0.42382048726277954 Energy: 0.41323007667562894 Energy: 0.42205612754637256 Energy: 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Energy: 0.4470393982625324 Energy: 0.41723040390127214 Energy: 0.44703939826116207 Energy: 0.4177907610725122 Energy: 0.4069590864763552 Energy: 0.5446222076232461 Energy: 0.40695908647567003 Energy: 0.5591219637679002 Energy: 0.4069590864763552 Energy: 0.5446222076249592 Energy: 0.4701477584976829 Energy: 0.4662972360219934 Energy: 0.47067199050847003 Energy: 0.45718830706353014 Energy: 0.4701477584966551 Energy: 0.46629723602165085 Energy: 0.3808977500811541 Energy: 0.5076406033531707 Energy: 0.3816453137646776 Energy: 0.5076406033531707 Energy: 0.3808977500811541 Energy: 0.5076406033541986 Energy: 0.5363841494508022 Energy: 0.42333808313679344 Energy: 0.5363841494494317 Energy: 0.42333808313747867 Energy: 0.5363841494494317 Energy: 0.42333808313576565 Energy: 0.4146685878687848 Energy: 0.5171847919583084 Energy: 0.41378863911296854 Energy: 0.5171847919589936 Energy: 0.41466858786775695 Energy: 0.5171847919583084 Energy: 0.44708609104437025 Energy: 0.4466756335362399 Energy: 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Energy: 0.42270810218767285 Energy: 0.41372321317257904 Energy: 0.4227081021863025 Energy: 0.5067116414986973 Energy: 0.42317012561910705 Energy: 0.5067116414993824 Energy: 0.42326820863565773 Energy: 0.5067116414993824 Energy: 0.42317012561670875 Energy: 0.4160224909443485 Energy: 0.5254088944245432 Energy: 0.41602249094469107 Energy: 0.5355792620368957 Energy: 0.4160224909443485 Energy: 0.5254088944248859 Energy: 0.4410557481449577 Energy: 0.4517240414590506 Energy: 0.4410557481456429 Energy: 0.4500896470382286 Energy: 0.44105574814632814 Energy: 0.4517240414583653 Energy: 0.3952174154528723 Energy: 0.4935504989129927 Energy: 0.3952174154508166 Energy: 0.4935504989133353 Energy: 0.3952174154521871 Energy: 0.49355049891402053 Energy: 0.3877046971341124 Energy: 0.4159549725526166 Energy: 0.3877046971334271 Energy: 0.41595497255193137 Energy: 0.38770469713274197 Energy: 0.41595497255227404 Energy: 0.4104703514295483 Energy: 0.4890045005779409 Energy: 0.41047035142989097 Energy: 0.4890045005782835 Energy: 0.4104703514302335 Energy: 0.4890045005789687 Energy: 0.4371591181597062 Energy: 0.44960655705898384 Energy: 0.43716039205469787 Energy: 0.4496065570593264 Energy: 0.4371591181586784 Energy: 0.4496065570593264 Energy: 0.5359157144359779 Energy: 0.4074435629659856 Energy: 0.5359095670922666 Energy: 0.4074435629653003 Energy: 0.5359157144346075 Energy: 0.4074435629659856 Energy: 0.4291966728166836 Energy: 0.473117862442163 Energy: 0.4291888198132855 Energy: 0.47458637495215933 Energy: 0.4291966728194244 Energy: 0.47311786244524634 Energy: 0.45666706992211265 Energy: 0.38113191278223907 Energy: 0.45666706992245526 Energy: 0.3810708428333826 Energy: 0.4566670699234831 Energy: 0.38113191278223907 Energy: 0.422228640976396 Energy: 0.538074563372148 Energy: 0.42222864097673857 Energy: 0.5380745633728332 Energy: 0.42222864097673857 Energy: 0.5380745633728332 minimum gb energy = 0.36620563227601916 eV minimum distance = 2.56538210912799 Angstroms sigma value = 51 ======================================== theta = 26.525352016609688 ======================================== Energy: 0.4897030178249602 Energy: 0.5207061827150997 Energy: 0.4897030178249602 Energy: 0.5207061827150997 Energy: 0.4897030178249602 Energy: 0.5207061827150997 Energy: 0.4922709854797847 Energy: 0.38281743057161616 Energy: 0.4922709854797847 Energy: 0.38281743057161616 Energy: 0.49227098548057857 Energy: 0.38281743057161616 Energy: 0.4076702406406077 Energy: 0.4364951743721579 Energy: 0.40767024064140145 Energy: 0.43649517437136415 Energy: 0.4076702406406077 Energy: 0.43649517437136415 Energy: 0.4196698658763516 Energy: 0.3744273325246507 Energy: 0.4196698658763516 Energy: 0.3744273325246507 Energy: 0.4196698658763516 Energy: 0.3744273325246507 Energy: 0.40490746718000403 Energy: 0.45895816101884807 Energy: 0.40490746718000403 Energy: 0.45895816101964193 Energy: 0.40490746718000403 Energy: 0.45895816101884807 Energy: 0.40526019107807704 Energy: 0.4172674610296989 Energy: 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Energy: 0.4781470829573538 Energy: 0.4912751226034314 Energy: 0.47814708295655994 Energy: 0.45789458326257954 Energy: 0.38440201024515325 Energy: 0.4578945832633733 Energy: 0.38440201024515325 Energy: 0.45789458326257954 Energy: 0.38440201024515325 Energy: 0.40891917650650533 Energy: 0.40497984047457436 Energy: 0.40891917650650533 Energy: 0.40497984047457436 Energy: 0.40891917650650533 Energy: 0.4049798404737805 Energy: 0.396236713295299 Energy: 0.4021254719964853 Energy: 0.396236713295299 Energy: 0.4021254719964853 Energy: 0.396236713295299 Energy: 0.40212547199727905 Energy: 0.44832875415430795 Energy: 0.41710304985636215 Energy: 0.44832875415510165 Energy: 0.41710304985636215 Energy: 0.44832875415430795 Energy: 0.41710304985636215 Energy: 0.40476898421058805 Energy: 0.48188564913133947 Energy: 0.40476898421058805 Energy: 0.48188564913133947 Energy: 0.40476898421058805 Energy: 0.48188564913133947 Energy: 0.4152779638056058 Energy: 0.46985696094039814 Energy: 0.4152779638056058 Energy: 0.46985696094119195 Energy: 0.4152779638056058 Energy: 0.46985696094119195 minimum gb energy = 0.3685027683984838 eV minimum distance = 2.39022598832056 Angstroms sigma value = 19 ======================================== theta = 31.586338096527925 ======================================== Energy: 0.40012005373652404 Energy: 0.3989007953162684 Energy: 0.40012005373652404 Energy: 0.3989007953162684 Energy: 0.40012005373652404 Energy: 0.39890079531579753 Energy: 0.39686303711357973 Energy: 0.39596010497022016 Energy: 0.39686303711357973 Energy: 0.39596010497022016 Energy: 0.39686303711357973 Energy: 0.39596010497022016 Energy: 0.336540638098363 Energy: 0.39762333120741594 Energy: 0.336540638098363 Energy: 0.39762333120835763 Energy: 0.336540638098363 Energy: 0.39762333120741594 Energy: 0.5250585965487141 Energy: 0.38889856108666626 Energy: 0.5250585965487141 Energy: 0.38889856108666626 Energy: 0.5250585965487141 Energy: 0.38889856108666626 Energy: 0.3881624616750465 Energy: 0.40004251577097566 Energy: 0.3881624616726922 Energy: 0.40004251576956307 Energy: 0.3881624616759882 Energy: 0.40004251577050476 Energy: 0.3882252989812074 Energy: 0.4000879285914312 Energy: 0.3882252989812074 Energy: 0.4000879285909604 Energy: 0.3882252989807365 Energy: 0.40008792859190206 Energy: 0.5250525726165157 Energy: 0.3888940903298026 Energy: 0.5250525726165157 Energy: 0.3888940903298026 Energy: 0.5250525726165157 Energy: 0.3888940903298026 Energy: 0.3367763158431126 Energy: 0.3979436890755233 Energy: 0.3367763158431126 Energy: 0.3979436890755233 Energy: 0.3367763158431126 Energy: 0.39794368907505245 Energy: 0.39738949653514555 Energy: 0.39605566011697974 Energy: 0.39738949653467465 Energy: 0.39605566011697974 Energy: 0.39738949653467465 Energy: 0.39605566011697974 Energy: 0.40012005373652404 Energy: 0.3989007953162684 Energy: 0.40012005373652404 Energy: 0.3989007953162684 Energy: 0.40012005373652404 Energy: 0.3989007953162684 Energy: 0.39686303711357973 Energy: 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0.4000425157690921 Energy: 0.3881624616726922 Energy: 0.4000425157690921 Energy: 0.3881624616759882 Energy: 0.40004251577144645 Energy: 0.3882252989821491 Energy: 0.4000879285909604 Energy: 0.38822529898167824 Energy: 0.4000879285914312 Energy: 0.3882252989821491 Energy: 0.4000879285909604 Energy: 0.5250525726165157 Energy: 0.3888940903298026 Energy: 0.5250525726160449 Energy: 0.3888940903298026 Energy: 0.5250525726165157 Energy: 0.3888940903298026 Energy: 0.3367763158431126 Energy: 0.39794368907505245 Energy: 0.3367763158431126 Energy: 0.39794368907505245 Energy: 0.33677631584264167 Energy: 0.39794368907505245 Energy: 0.39738949653467465 Energy: 0.39605566011697974 Energy: 0.39738949653467465 Energy: 0.39605566011697974 Energy: 0.39738949653467465 Energy: 0.39605566011697974 Energy: 0.40012005373652404 Energy: 0.3989007953162684 Energy: 0.40012005373652404 Energy: 0.3989007953162684 Energy: 0.40012005373699494 Energy: 0.39890079531579753 Energy: 0.39686303711357973 Energy: 0.39596010497022016 Energy: 0.39686303711357973 Energy: 0.39596010497022016 Energy: 0.39686303711357973 Energy: 0.39596010497022016 Energy: 0.336540638098363 Energy: 0.3976233312078868 Energy: 0.336540638098363 Energy: 0.39762333120741594 Energy: 0.336540638098363 Energy: 0.39762333120741594 minimum gb energy = 0.336540638098363 eV minimum distance = 2.51153017755137 Angstroms sigma value = 27 ======================================== theta = 38.94244126898138 ======================================== Energy: 0.3427707834560483 Energy: 0.31356327584880245 Energy: 0.3427707834560483 Energy: 0.31356327584880245 Energy: 0.3427707834560483 Energy: 0.31356327584880245 Energy: 0.5186327156791395 Energy: 0.3278102081865423 Energy: 0.5186327156791395 Energy: 0.3278102081865423 Energy: 0.5186327156791395 Energy: 0.3278102081865423 Energy: 0.26358191902209505 Energy: 0.42464454269113155 Energy: 0.26358191902209505 Energy: 0.42464454269113155 Energy: 0.26358191902209505 Energy: 0.42464454269113155 Energy: 0.4759720883263695 Energy: 0.3125170557800649 Energy: 0.4759720883263695 Energy: 0.3125170557800649 Energy: 0.4759720883263695 Energy: 0.31251705577891153 Energy: 0.4147115114639384 Energy: 0.3135637800373344 Energy: 0.4147115114639384 Energy: 0.3135637800373344 Energy: 0.4147115114639384 Energy: 0.3135637800373344 Energy: 0.2915921266720938 Energy: 0.3233284451174851 Energy: 0.2915921266720938 Energy: 0.3233284451174851 Energy: 0.2915921266720938 Energy: 0.3233284451186385 Energy: 0.38330578221373873 Energy: 0.32559880727642904 Energy: 0.38330578221835226 Energy: 0.32559880727642904 Energy: 0.31310001915630287 Energy: 0.32559880727642904 Energy: 0.34448905312640143 Energy: 0.3157510513689358 Energy: 0.34448905312640143 Energy: 0.3157510513689358 Energy: 0.34448905312640143 Energy: 0.3157510513689358 Energy: 0.340759280945643 Energy: 0.28889385554351255 Energy: 0.340759280945643 Energy: 0.28889385554351255 Energy: 0.3407592809444896 Energy: 0.28889385554351255 Energy: 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theta = 50.47880364135782 ======================================== Energy: -0.002653453023488421 Energy: 0.0024994669041250297 Energy: -0.002653453023488421 Energy: 0.0024994669041250297 Energy: -0.002653453023488421 Energy: 0.002499466904862732 Energy: 0.09248433619873929 Energy: -0.0020348163193262786 Energy: 0.09248433619873929 Energy: -0.0020348163193262786 Energy: 0.09248433619800159 Energy: -0.0020348163193262786 Energy: 0.03494851921220665 Energy: 0.05873435347480422 Energy: 0.03494851921220665 Energy: 0.05873435347406652 Energy: 0.03494851921220665 Energy: 0.05873435347480422 Energy: 0.005068612432953546 Energy: -0.0028434340456734313 Energy: 0.005068612432215843 Energy: -0.0028434340456734313 Energy: 0.005068612432215843 Energy: -0.0028434340456734313 Energy: 0.09109667319854103 Energy: 0.08875001809658616 Energy: 0.09109667319927872 Energy: 0.08875001809658616 Energy: 0.09109667319927872 Energy: 0.08875001809658616 Energy: -0.002424378103945791 Energy: 0.03922332736496337 Energy: -0.002424378103945791 Energy: 0.03922332736496337 Energy: -0.002424378103945791 Energy: 0.03922332736496337 Energy: -0.0024353129368040937 Energy: 0.039062364908934714 Energy: -0.0024353129368040937 Energy: 0.03906236490967242 Energy: -0.0024353129368040937 Energy: 0.039062364908934714 Energy: 0.09163489461780414 Energy: 0.08863783670800146 Energy: 0.09163489461780414 Energy: 0.08863783670800146 Energy: 0.09163489461854184 Energy: 0.08863783670800146 Energy: 0.0050678386923822365 Energy: -0.0028616816673258235 Energy: 0.0050678386923822365 Energy: -0.002861681666588121 Energy: 0.0050678386923822365 Energy: -0.0028616816673258235 Energy: 0.034940458286029076 Energy: 0.058890610747077354 Energy: 0.034940458286029076 Energy: 0.05889061074781506 Energy: 0.03494045828529137 Energy: 0.05889061074781506 Energy: 0.09245507505593689 Energy: -0.0018318652557009283 Energy: 0.0924550750551992 Energy: -0.0018318652549632252 Energy: 0.09245507505593689 Energy: -0.0018318652557009283 Energy: 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-0.002424378103945791 Energy: 0.03922332736496337 Energy: -0.0024353129368040937 Energy: 0.03906236490967242 Energy: -0.0024353129368040937 Energy: 0.039062364908934714 Energy: -0.0024353129368040937 Energy: 0.03906236490967242 Energy: 0.09163489461780414 Energy: 0.08863783670800146 Energy: 0.09163489461780414 Energy: 0.08863783670800146 Energy: 0.09163489461854184 Energy: 0.08863783670800146 minimum gb energy = -0.0028616816673258235 eV minimum distance = 2.64729804643445 Angstroms sigma value = 11 ======================================== theta = 55.8767054592047 ======================================== Energy: 0.1813945490638612 Energy: 0.20733958163705765 Energy: 0.18139454906278046 Energy: 0.2073395816381384 Energy: 0.18139454906332086 Energy: 0.20733958163651728 Energy: 0.2563725645441224 Energy: 0.2198710086428661 Energy: 0.2563725645446628 Energy: 0.2198710086428661 Energy: 0.2563725645441224 Energy: 0.2198710086428661 Energy: 0.2186324008469197 Energy: 0.30917909499257323 Energy: 0.21863240084637936 Energy: 0.30917909499311363 Energy: 0.21863240084637936 Energy: 0.30917909499257323 Energy: 0.47007414679499726 Energy: 0.17604664853484744 Energy: 0.47007414679499726 Energy: 0.17604664853484744 Energy: 0.47007414679445697 Energy: 0.17604664853484744 Energy: 0.3056973897335394 Energy: 0.14097139567426403 Energy: 0.305697389732999 Energy: 0.14097139567480438 Energy: 0.3056973897335394 Energy: 0.14097139567426403 Energy: 0.20411823639902657 Energy: 0.22614578466118715 Energy: 0.20411823640334964 Energy: 0.22614578466118715 Energy: 0.20411823640334964 Energy: 0.22614578466118715 Energy: 0.11879338620691943 Energy: 0.2771262133405839 Energy: 0.11879338620745983 Energy: 0.2771262133405839 Energy: 0.11879338620637905 Energy: 0.2771262133400435 Energy: 0.2445218916810002 Energy: 0.12501933316561875 Energy: 0.24452189168154057 Energy: 0.12501933316615915 Energy: 0.24452189168154057 Energy: 0.12501933316615915 Energy: 0.2417998866859339 Energy: 0.12707987779851646 Energy: 0.24179988668647429 Energy: 0.1270798777968953 Energy: 0.24179988668647429 Energy: 0.12707987779743568 Energy: 0.12398460081292152 Energy: 0.2621776698038447 Energy: 0.12398460081238115 Energy: 0.2621776698033043 Energy: 0.12398460081292152 Energy: 0.2621776698038447 Energy: 0.2911044513536721 Energy: 0.31549208524833944 Energy: 0.2911044513531316 Energy: 0.31549208524833944 Energy: 0.2911044513531316 Energy: 0.31549208524833944 Energy: 0.30564366195788933 Energy: 0.1708283401191599 Energy: 0.30564366195788933 Energy: 0.1708283401186195 Energy: 0.30564366195788933 Energy: 0.1708283401191599 Energy: 0.2931048952388296 Energy: 0.17359142132622438 Energy: 0.2931048952382892 Energy: 0.17359142132568403 Energy: 0.2931048952382892 Energy: 0.1735914213267648 Energy: 0.20874195722473515 Energy: 0.30415560372104916 Energy: 0.20874195722527558 Energy: 0.3041556037215895 Energy: 0.20874195722581593 Energy: 0.3041556037215895 Energy: 0.2829004474950604 Energy: 0.1956436913546802 Energy: 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======================================== theta = 97.054131382119 ======================================== Energy: 0.4341447062977631 Energy: 0.2431208316935615 Energy: 0.4341447062977631 Energy: 0.24312083169388554 Energy: 0.434144706297439 Energy: 0.24312083169388554 Energy: 0.31851663404514746 Energy: 0.27313843044608505 Energy: 0.31851663404547154 Energy: 0.27313843044608505 Energy: 0.31851663404514746 Energy: 0.2731384304464091 Energy: 0.2686704872176695 Energy: 0.2715554977114211 Energy: 0.2686704872170214 Energy: 0.2715554977114211 Energy: 0.2686704872173455 Energy: 0.2715554977117452 Energy: 0.36405735055929506 Energy: 0.2483499958913067 Energy: 0.36405735055864696 Energy: 0.2483499958919549 Energy: 0.36405735055929506 Energy: 0.2483499958906586 Energy: 0.31061085107133357 Energy: 0.28179073525646553 Energy: 0.3106108510716576 Energy: 0.28179073525614146 Energy: 0.31061085107133357 Energy: 0.28179073525646553 Energy: 0.25640851910796625 Energy: 0.2834686517180955 Energy: 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Energy: 0.25917472782158707 Energy: 0.25284807273363347 Energy: 0.2591747278221147 Energy: 0.2528480727341611 Energy: 0.26430643921802194 Energy: 0.27653505218896074 Energy: 0.26430643921802194 Energy: 0.27653505218896074 Energy: 0.26430643921802194 Energy: 0.2765350521894884 Energy: 0.2565744473837582 Energy: 0.3757823029774247 Energy: 0.25657444738428586 Energy: 0.375782302976897 Energy: 0.2565744473837582 Energy: 0.375782302976897 Energy: 0.24870293579591096 Energy: 0.3130750375790418 Energy: 0.24870293579643868 Energy: 0.3130750375790418 Energy: 0.24870293579643868 Energy: 0.3130750375790418 Energy: 0.30711629795714157 Energy: 0.24628090774486613 Energy: 0.30711629795714157 Energy: 0.24628090774486613 Energy: 0.30711629795714157 Energy: 0.24628090774486613 Energy: 0.22652861691654708 Energy: 0.33633925227273564 Energy: 0.22652861691760234 Energy: 0.33633925227273564 Energy: 0.2265286169170747 Energy: 0.33633925227273564 Energy: 0.2079507436950042 Energy: 0.3263223574172975 Energy: 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Energy: 0.2400547414824294 Energy: 0.18442061697017353 Energy: 0.2400547414824294 Energy: 0.18442061696978906 Energy: 0.2400547414824294 Energy: 0.2053541925601931 Energy: 0.2158134882476686 Energy: 0.20535419256249984 Energy: 0.2158134882476686 Energy: 0.2053541925628843 Energy: 0.2158134882476686 Energy: 0.2536059447577488 Energy: 0.23571253771156853 Energy: 0.2536059447577488 Energy: 0.23571253771041512 Energy: 0.25360594475813325 Energy: 0.2357125377096462 Energy: 0.20526148876213185 Energy: 0.30712795051409225 Energy: 0.20526148876213185 Energy: 0.30712795051486114 Energy: 0.20526148876213185 Energy: 0.30712795051447667 Energy: 0.2194710064025735 Energy: 0.23922462873305336 Energy: 0.21947100640180459 Energy: 0.23922462873305336 Energy: 0.2194710064025735 Energy: 0.23922462873305336 Energy: 0.26259397607986307 Energy: 0.20661746532845277 Energy: 0.26259397607986307 Energy: 0.20661746532845277 Energy: 0.26259397607986307 Energy: 0.20661746532845277 Energy: 0.2131990160954329 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Energy: 0.14361252727902368 Energy: 0.2717522780737514 Energy: -0.03172819995420637 Energy: 0.2717522780737514 Energy: -0.03172819995420637 Energy: 0.2717522780738799 Energy: -0.03172819995393349 Energy: 0.22888239435757218 Energy: -0.03175201217048473 Energy: 0.22888239435786115 Energy: -0.03175201217048473 Energy: 0.22888239435742774 Energy: -0.03175201216977843 Energy: 0.12258032346143827 Energy: 0.14361252727916818 Energy: -0.03217152815751621 Energy: 0.14361252727902368 Energy: 0.12258032346130986 Energy: 0.14361252727902368 Energy: 0.2717522780738799 Energy: -0.03172819995420637 Energy: 0.2717522780737514 Energy: -0.03172819995393349 Energy: 0.2717522780738799 Energy: -0.031728199953500076 Energy: 0.22888239435742774 Energy: -0.031752012170613145 Energy: 0.22888239435757218 Energy: -0.03175201217048473 Energy: 0.22888239435742774 Energy: -0.03175201217034025 Energy: -0.032171528157660674 Energy: 0.1436125272795855 Energy: -0.03217152815751621 Energy: 0.1436125272795855 Energy: 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0.29358417067815334 Energy: 0.2834908856092436 Energy: 0.29358417067755105 Energy: 0.2834908856092436 Energy: 0.29358417067815334 Energy: 0.2834908856092436 Energy: 0.27777423291402414 Energy: 0.32910405634876994 Energy: 0.27777423291342185 Energy: 0.32910405634876994 Energy: 0.27777423291342185 Energy: 0.32910405634876994 Energy: 0.27041797115967114 Energy: 0.27880207851619093 Energy: 0.2704179711590688 Energy: 0.2788020785167933 Energy: 0.27041797115967114 Energy: 0.2788020785167933 Energy: 0.310790640899957 Energy: 0.2808992049300583 Energy: 0.3107906409011617 Energy: 0.2808992049300583 Energy: 0.3107906409011617 Energy: 0.2808992049300583 Energy: 0.27346740582292034 Energy: 0.31918320014052365 Energy: 0.273467405822318 Energy: 0.31918320014052365 Energy: 0.27346740582292034 Energy: 0.31918320014112594 Energy: 0.2833535534144863 Energy: 0.25741175748744727 Energy: 0.28335355341508867 Energy: 0.25741175748744727 Energy: 0.2833535534144863 Energy: 0.25741175748744727 Energy: 0.3217016552562209 Energy: 0.30231782965200105 Energy: 0.3217016552562209 Energy: 0.30231782965200105 Energy: 0.3217016552562209 Energy: 0.30231782965200105 Energy: 0.22902838946148757 Energy: 0.39878555720428144 Energy: 0.2290283894602829 Energy: 0.39878555720428144 Energy: 0.2290283894608852 Energy: 0.39878555720428144 Energy: 0.29512226681778575 Energy: 0.2779873562829009 Energy: 0.2951222668165811 Energy: 0.2779873562829009 Energy: 0.2951222668171835 Energy: 0.2779873562829009 Energy: 0.3146118449149041 Energy: 0.33248548178016907 Energy: 0.3146118449149041 Energy: 0.33248548178016907 Energy: 0.3146118449149041 Energy: 0.33248548178016907 Energy: 0.22241559130730104 Energy: 0.3044487195278403 Energy: 0.22241559130669866 Energy: 0.3044487195278403 Energy: 0.22241559130730104 Energy: 0.3044487195278403 minimum gb energy = 0.22241559130669866 eV minimum distance = 2.61459397486353 Angstroms sigma value = 33 ======================================== theta = 124.1232945407953 ======================================== Energy: 0.38343286042965635 Energy: 0.2765011870878713 Energy: 0.38343286043003844 Energy: 0.2765011870874892 Energy: 0.38343286043003844 Energy: 0.2765011870874892 Energy: 0.3024549939554704 Energy: 0.3466054703330135 Energy: 0.30245499395508824 Energy: 0.3466054703333956 Energy: 0.30245499395508824 Energy: 0.3466054703330135 Energy: 0.32066978425495496 Energy: 0.3547335490449635 Energy: 0.3206697842545728 Energy: 0.3547335490453456 Energy: 0.32066978425495496 Energy: 0.3547335490449635 Energy: 0.3507786666631984 Energy: 0.28819524957048614 Energy: 0.35077866666358054 Energy: 0.28819524957086823 Energy: 0.3507786666631984 Energy: 0.2881952495712503 Energy: 0.28663446096400536 Energy: 0.3663752694590384 Energy: 0.28663446096324113 Energy: 0.3663752694590384 Energy: 0.28663446096324113 Energy: 0.3663752694590384 Energy: 0.3680103688508249 Energy: 0.3581853665878462 Energy: 0.3680103688512071 Energy: 0.3581853665882283 Energy: 0.3680103688512071 Energy: 0.3581853665882283 Energy: 0.3488740412905103 Energy: 0.2685100840604701 Energy: 0.3488740412905103 Energy: 0.2685100840604701 Energy: 0.3488740412905103 Energy: 0.2685100840604701 Energy: 0.3602754261011743 Energy: 0.3666133968493819 Energy: 0.3602754261007921 Energy: 0.366613396849764 Energy: 0.3602754261011743 Energy: 0.3666133968493819 Energy: 0.3353558728948802 Energy: 0.3350923772454934 Energy: 0.3353558728948802 Energy: 0.3350923772458755 Energy: 0.3353558728948802 Energy: 0.3350923772458755 Energy: 0.5055811105671525 Energy: 0.31400306086612073 Energy: 0.5055811105667705 Energy: 0.3140030608665028 Energy: 0.5055811105667705 Energy: 0.3140030608665028 Energy: 0.3229242436942624 Energy: 0.38238761579543884 Energy: 0.3229242436938803 Energy: 0.38238761579543884 Energy: 0.3229242436942624 Energy: 0.3823876157958209 Energy: 0.2992581974324551 Energy: 0.3137007226517145 Energy: 0.299258197432073 Energy: 0.3137007226517145 Energy: 0.2992581974324551 Energy: 0.3137007226517145 Energy: 0.3989775319556597 Energy: 0.32198310224549453 Energy: 0.3989775319560418 Energy: 0.32198310224549453 Energy: 0.3989775319560418 Energy: 0.32198310224549453 Energy: 0.3340023002742369 Energy: 0.36443130420876163 Energy: 0.3340023002742369 Energy: 0.36443130420876163 Energy: 0.33400230027461897 Energy: 0.36443130420876163 Energy: 0.3131549909068876 Energy: 0.31167967088776966 Energy: 0.31315499090726967 Energy: 0.31167967088776966 Energy: 0.3131549909068876 Energy: 0.31167967088776966 Energy: 0.35079258942085195 Energy: 0.33071235047105546 Energy: 0.35079258942085195 Energy: 0.33071235047105546 Energy: 0.35079258942008773 Energy: 0.33071235047105546 Energy: 0.25289517978314263 Energy: 0.3682395880245562 Energy: 0.25289517978276044 Energy: 0.3682395880245562 Energy: 0.25289517978314263 Energy: 0.3682395880245562 Energy: 0.33507963459068724 Energy: 0.3678962210976783 Energy: 0.3350796345910693 Energy: 0.36789622109806047 Energy: 0.33507963459068724 Energy: 0.36789622109806047 Energy: 0.4725229340735314 Energy: 0.37231139726576756 Energy: 0.4725229340735314 Energy: 0.3723113972653855 Energy: 0.4725229340735314 Energy: 0.3723113972653855 Energy: 0.28492165814807335 Energy: 0.4964874355736446 Energy: 0.28492165814845544 Energy: 0.4964874355736446 Energy: 0.28492165814769127 Energy: 0.49648743557440883 Energy: 0.3415611523378668 Energy: 0.3291564957923977 Energy: 0.3415611523378668 Energy: 0.3291564957923977 Energy: 0.34156115233748474 Energy: 0.3291564957923977 Energy: 0.31445352132517335 Energy: 0.29771783948572905 Energy: 0.3144535213255555 Energy: 0.29771783948572905 Energy: 0.3144535213255555 Energy: 0.29771783948572905 Energy: 0.29895832209295514 Energy: 0.3824903456453848 Energy: 0.29895832209295514 Energy: 0.3824903456453848 Energy: 0.29895832209295514 Energy: 0.3824903456450026 Energy: 0.39529314156662415 Energy: 0.3200387700170915 Energy: 0.39529314156624207 Energy: 0.3200387700170915 Energy: 0.39529314156662415 Energy: 0.3200387700167094 Energy: 0.3529193379130653 Energy: 0.3061036360137218 Energy: 0.3529193379130653 Energy: 0.30610363601333973 Energy: 0.3529193379130653 Energy: 0.3061036360129576 Energy: 0.3341393028495892 Energy: 0.38027508487478157 Energy: 0.3341393028495892 Energy: 0.38027508487478157 Energy: 0.3341393028503534 Energy: 0.38027508487478157 Energy: 0.4441469191477487 Energy: 0.2953796745132801 Energy: 0.4441469191477487 Energy: 0.29537967451366226 Energy: 0.44414691914736665 Energy: 0.29537967451289804 Energy: 0.3734061680410301 Energy: 0.3559704271890983 Energy: 0.37340616804255855 Energy: 0.3559704271890983 Energy: 0.3734061680410301 Energy: 0.35597042718871624 Energy: 0.2977440441522613 Energy: 0.487871826756027 Energy: 0.2977440441522613 Energy: 0.4878718267556449 Energy: 0.2977440441514971 Energy: 0.48787182675526275 Energy: 0.3345589877349916 Energy: 0.29342061053374796 Energy: 0.3345589877349916 Energy: 0.29342061053374796 Energy: 0.3345589877349916 Energy: 0.2934206105333659 Energy: 0.3643837665652072 Energy: 0.36821725016012524 Energy: 0.36438376656482513 Energy: 0.36821725016012524 Energy: 0.36438376656482513 Energy: 0.36821725015974316 Energy: 0.28419242639337877 Energy: 0.3680493187003624 Energy: 0.28419242639337877 Energy: 0.3680493187007445 Energy: 0.2841924263937609 Energy: 0.36804931869998025 Energy: 0.3493716423004482 Energy: 0.309427885590333 Energy: 0.3493716423004482 Energy: 0.3094278855907151 Energy: 0.3493716423004482 Energy: 0.3094278855907151 Energy: 0.32210878174854074 Energy: 0.3548733340667937 Energy: 0.32210878174854074 Energy: 0.3548733340667937 Energy: 0.322108781749305 Energy: 0.3548733340667937 Energy: 0.30606432860588445 Energy: 0.3546220322652994 Energy: 0.30606432860588445 Energy: 0.3546220322656815 Energy: 0.30606432860588445 Energy: 0.3546220322652994 Energy: 0.39187396018456594 Energy: 0.31365623809831006 Energy: 0.39187396018456594 Energy: 0.31365623809869214 Energy: 0.39187396018456594 Energy: 0.31365623809869214 Energy: 0.30494186560054337 Energy: 0.3264570329502252 Energy: 0.30494186560092545 Energy: 0.3264570329502252 Energy: 0.30494186560054337 Energy: 0.3264570329502252 minimum gb energy = 0.25289517978276044 eV minimum distance = 2.46755177091124 Angstroms sigma value = 41 ======================================== theta = 129.5211963586422 ======================================== Energy: 0.40067921104759646 Energy: 0.351157122586006 Energy: 0.40067921104759646 Energy: 0.351157122586006 Energy: 0.40067921104759646 Energy: 0.351157122586006 Energy: 0.3641503572368157 Energy: 0.397793632530843 Energy: 0.3641503572368157 Energy: 0.397793632530843 Energy: 0.3641503572368157 Energy: 0.397793632530843 Energy: 0.4272287205465626 Energy: 0.39251052798432545 Energy: 0.4027902454978551 Energy: 0.39251052798432545 Energy: 0.4027902454968118 Energy: 0.39251052798432545 Energy: 0.5800079246852073 Energy: 0.3633448294541968 Energy: 0.5800079246852073 Energy: 0.3633448294541968 Energy: 0.5800079246852073 Energy: 0.3633448294541968 Energy: 0.3908197936046819 Energy: 0.5700094553447381 Energy: 0.3908197936046819 Energy: 0.5700094553447381 Energy: 0.3908197936046819 Energy: 0.5700094553447381 Energy: 0.4219625776221067 Energy: 0.36875179642422756 Energy: 0.4219625776221067 Energy: 0.36875179642422756 Energy: 0.4219625776221067 Energy: 0.36875179642422756 Energy: 0.4305656111142415 Energy: 0.3496620417278879 Energy: 0.4305656111142415 Energy: 0.3496620417289311 Energy: 0.4305656111142415 Energy: 0.3496620417278879 Energy: 0.3783646549996717 Energy: 0.38872892291054695 Energy: 0.3783646549996717 Energy: 0.38872892291054695 Energy: 0.3783646549996717 Energy: 0.38872892291054695 Energy: 0.32327595109967144 Energy: 0.3432634391132625 Energy: 0.32327595109967144 Energy: 0.3432634391132625 Energy: 0.32327595109967144 Energy: 0.3432634391132625 Energy: 0.4038434492552793 Energy: 0.3701286589529918 Energy: 0.4038434492552793 Energy: 0.3701286589529918 Energy: 0.403843449254236 Energy: 0.3701286589529918 Energy: 0.37087400317607205 Energy: 0.4124196150705798 Energy: 0.37087400317607205 Energy: 0.4124196150705798 Energy: 0.37087400317607205 Energy: 0.4124196150705798 Energy: 0.3951550353560135 Energy: 0.39705661026405775 Energy: 0.3951550353570567 Energy: 0.39705661026510103 Energy: 0.3951550353560135 Energy: 0.39705661026405775 Energy: 0.3570939210307466 Energy: 0.39665954447714785 Energy: 0.3570939210307466 Energy: 0.39665954447714785 Energy: 0.3570939210307466 Energy: 0.39665954447714785 Energy: 0.31126278159562626 Energy: 0.39764381564766327 Energy: 0.31126278159562626 Energy: 0.3976438156487065 Energy: 0.31126278159562626 Energy: 0.3976438156487065 minimum gb energy = 0.31126278159562626 eV minimum distance = 2.48318362006851 Angstroms sigma value = 11 ======================================== theta = 135.99657265110037 ======================================== Energy: 0.4687613486176536 Energy: 0.4345806996235655 Energy: 0.4687613486176536 Energy: 0.4345806996231072 Energy: 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Energy: 0.3865987271734461 Energy: 0.43964704719347086 Energy: 0.4534476084463678 Energy: 0.43964704719347086 Energy: 0.4534476084463678 Energy: 0.43964704719347086 Energy: 0.4534476084463678 Energy: 0.44362187148868315 Energy: 0.41806608795165184 Energy: 0.44362187148868315 Energy: 0.41806608795165184 Energy: 0.44362187148868315 Energy: 0.41806608795165184 Energy: 0.46943658573617697 Energy: 0.4407987346823596 Energy: 0.46943658573663527 Energy: 0.4407987346823596 Energy: 0.46943658573709357 Energy: 0.4407987346819013 Energy: 0.4146623096279864 Energy: 0.4616297437907262 Energy: 0.4146623096279864 Energy: 0.4616297437907262 Energy: 0.4146623096279864 Energy: 0.4616297437907262 Energy: 0.4583011107545542 Energy: 0.44173841193757246 Energy: 0.4583011107545542 Energy: 0.44173841193757246 Energy: 0.4583011107545542 Energy: 0.44173841193757246 Energy: 0.46230925055513694 Energy: 0.4463541453494001 Energy: 0.46230925055513694 Energy: 0.4463541453489418 Energy: 0.46230925055513694 Energy: 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0.4504466009150882 minimum gb energy = 0.3801612636935454 eV minimum distance = 2.4917792279323 Angstroms sigma value = 57 ======================================== theta = 141.05755873101862 ======================================== Energy: 0.46275181262171655 Energy: 0.3767039209494285 Energy: 0.46275181262171655 Energy: 0.3767039209494285 Energy: 0.46275181262171655 Energy: 0.3767039209494285 Energy: 0.47323524287722996 Energy: 0.44679454569669314 Energy: 0.47323524287722996 Energy: 0.44679454569750876 Energy: 0.47323524287722996 Energy: 0.44679454569669314 Energy: 0.4611589472813995 Energy: 0.4522598944807053 Energy: 0.4611589472813995 Energy: 0.4522598944807053 Energy: 0.4611589472813995 Energy: 0.4522598944807053 Energy: 0.46301134971615565 Energy: 0.4470881585245541 Energy: 0.46301134971697117 Energy: 0.4470881585245541 Energy: 0.46301134971697117 Energy: 0.4470881585245541 Energy: 0.4612556954528881 Energy: 0.45238234605992594 Energy: 0.4612556954528881 Energy: 0.45238234605992594 Energy: 0.4612556954528881 Energy: 0.45238234605992594 Energy: 0.4733421695004102 Energy: 0.49325831733372505 Energy: 0.4733421695004102 Energy: 0.41486326199945533 Energy: 0.4733421695004102 Energy: 0.41486326199945533 Energy: 0.4627518126225322 Energy: 0.3767039209494285 Energy: 0.4627518126225322 Energy: 0.3767039209494285 Energy: 0.4627518126225322 Energy: 0.3767039209494285 Energy: 0.47323524287722996 Energy: 0.44679454569750876 Energy: 0.47323524287722996 Energy: 0.44679454569669314 Energy: 0.47323524287722996 Energy: 0.44679454569669314 Energy: 0.4611589472813995 Energy: 0.4522598944807053 Energy: 0.4611589472805839 Energy: 0.4522598944807053 Energy: 0.4611589472805839 Energy: 0.4522598944807053 Energy: 0.46301134971697117 Energy: 0.4350544293213673 Energy: 0.46301134971697117 Energy: 0.4350544293213673 Energy: 0.46301134971697117 Energy: 0.4350544293213673 Energy: 0.46125569545370365 Energy: 0.45238234606074157 Energy: 0.46125569545370365 Energy: 0.45238234606074157 Energy: 0.46125569545370365 Energy: 0.45238234606074157 Energy: 0.4733421695004102 Energy: 0.41486326199945533 Energy: 0.4733421695004102 Energy: 0.41486326199945533 Energy: 0.4733421695004102 Energy: 0.4148632619986397 Energy: 0.4627518126225322 Energy: 0.3767039209494285 Energy: 0.4627518126225322 Energy: 0.3767039209494285 Energy: 0.46275181262171655 Energy: 0.3767039209494285 Energy: 0.47323524287722996 Energy: 0.44679454569669314 Energy: 0.47323524287722996 Energy: 0.44679454569750876 Energy: 0.47323524287722996 Energy: 0.44679454569750876 Energy: 0.4611589472813995 Energy: 0.4522598944807053 Energy: 0.4611589472813995 Energy: 0.4522598944807053 Energy: 0.4611589472813995 Energy: 0.4522598944807053 Energy: 0.46301134971697117 Energy: 0.43505442932055166 Energy: 0.46301134971615565 Energy: 0.43505442932055166 Energy: 0.46301134971697117 Energy: 0.43505442932055166 Energy: 0.4612556954528881 Energy: 0.45238234605992594 Energy: 0.4612556954528881 Energy: 0.45238234605992594 Energy: 0.4612556954528881 Energy: 0.45238234605992594 minimum gb energy = 0.3767039209494285 eV minimum distance = 2.46731043256211 Angstroms sigma value = 9 ======================================== theta = 148.41366190347208 ======================================== Energy: 0.46925526655722694 Energy: 0.4421794585450025 Energy: 0.46925526655722694 Energy: 0.4421794585450025 Energy: 0.46925526655722694 Energy: 0.4421794585450025 Energy: 0.4545520277332815 Energy: 0.4532302938477522 Energy: 0.45455202773261566 Energy: 0.4532302938477522 Energy: 0.45455202773261566 Energy: 0.4532302938477522 Energy: 0.4512994252819559 Energy: 0.46490278049598427 Energy: 0.45129942528262174 Energy: 0.46490278049598427 Energy: 0.4670367164169892 Energy: 0.46490278049598427 Energy: 0.4482113269147984 Energy: 0.4851199428517315 Energy: 0.4482113269154643 Energy: 0.48511994285109583 Energy: 0.4482113269147984 Energy: 0.4851199428517315 Energy: 0.48526418633510776 Energy: 0.45760497251821 Energy: 0.4852641863344418 Energy: 0.45760497251821 Energy: 0.48526418633510776 Energy: 0.45760497251821 Energy: 0.4440286901295567 Energy: 0.46419833644486275 Energy: 0.4440286901295567 Energy: 0.46419833644486275 Energy: 0.4440286901295567 Energy: 0.46419833644419684 Energy: 0.4678445733178824 Energy: 0.44661788419026976 Energy: 0.4678445733178824 Energy: 0.4466178841909358 Energy: 0.4678445733178824 Energy: 0.44661788419026976 Energy: 0.4547136139036381 Energy: 0.47943431216222404 Energy: 0.4547136139036381 Energy: 0.47943431216222404 Energy: 0.4547136139036381 Energy: 0.47943431216222404 Energy: 0.46721423075102414 Energy: 0.4729054208903489 Energy: 0.46721423075102414 Energy: 0.4729054208903489 Energy: 0.4672142307496923 Energy: 0.4729054208903489 Energy: 0.46479901846386884 Energy: 0.455560167050227 Energy: 0.46479901846386884 Energy: 0.455560167050227 Energy: 0.464799018463203 Energy: 0.455560167050227 Energy: 0.4310313100788736 Energy: 0.4552556737087617 Energy: 0.43103131007820766 Energy: 0.4552556737094276 Energy: 0.4310313100775418 Energy: 0.4552556737094276 Energy: 0.4535026291450834 Energy: 0.47554018357281347 Energy: 0.4535026291450834 Energy: 0.47554018357281347 Energy: 0.4535026291450834 Energy: 0.47554018357281347 Energy: 0.451429313860765 Energy: 0.44101907922649436 Energy: 0.451429313860765 Energy: 0.44101907922649436 Energy: 0.451429313860765 Energy: 0.44101907922716027 Energy: 0.450431586587747 Energy: 0.4515190149133901 Energy: 0.45043158658841287 Energy: 0.45151901491272417 Energy: 0.450431586587747 Energy: 0.45151901491272417 Energy: 0.4434278204561476 Energy: 0.47502292267532126 Energy: 0.4434278204554816 Energy: 0.47502292267598717 Energy: 0.4434278204561476 Energy: 0.47502292267598717 Energy: 0.4791494012083294 Energy: 0.44626273376095754 Energy: 0.4791494012076634 Energy: 0.44626273376095754 Energy: 0.4791494012083294 Energy: 0.44626273376162345 Energy: 0.4718121072712949 Energy: 0.44809840271024487 Energy: 0.47181210727062906 Energy: 0.4480984027095789 Energy: 0.47181210727062906 Energy: 0.44809840271024487 Energy: 0.4461178720142151 Energy: 0.4602016037344079 Energy: 0.44611787201488107 Energy: 0.4602016037344079 Energy: 0.44611787201488107 Energy: 0.4602016037337419 Energy: 0.45700716279169795 Energy: 0.4485160411774555 Energy: 0.45700716279169795 Energy: 0.4485160411774555 Energy: 0.45700716279169795 Energy: 0.44851604117678967 Energy: 0.45062559715726525 Energy: 0.4513442240633521 Energy: 0.45062559715726525 Energy: 0.45134422406401803 Energy: 0.45062559715726525 Energy: 0.45134422406401803 Energy: 0.4554409074696015 Energy: 0.4744652334549433 Energy: 0.4554409074702674 Energy: 0.4744652334549433 Energy: 0.4554409074696015 Energy: 0.4744652334549433 minimum gb energy = 0.4310313100775418 eV minimum distance = 2.43698889832475 Angstroms sigma value = 27 ======================================== theta = 153.4746479833903 ======================================== Energy: 0.47159632239143795 Energy: 0.46218536718428893 Energy: 0.47159632239143795 Energy: 0.46218536718485026 Energy: 0.47159632239143795 Energy: 0.46218536718428893 Energy: 0.4463853479456015 Energy: 0.3947992200461434 Energy: 0.44638534794616275 Energy: 0.3947992200461434 Energy: 0.44638534794616275 Energy: 0.3947992200461434 Energy: 0.4442353004143552 Energy: 0.41041003095543244 Energy: 0.44423530041491655 Energy: 0.41041003095655504 Energy: 0.4442353004137939 Energy: 0.41041003095543244 Energy: 0.39171173582554353 Energy: 0.3872832749943556 Energy: 0.39171173582610475 Energy: 0.38728327499379434 Energy: 0.39171173582610475 Energy: 0.38728327499379434 Energy: 0.4210432881827748 Energy: 0.40836946646487887 Energy: 0.4210432881822135 Energy: 0.40836946646544015 Energy: 0.4210432881827748 Energy: 0.4083694664660016 Energy: 0.41229059081156805 Energy: 0.424622525637123 Energy: 0.4122905908121294 Energy: 0.424622525637123 Energy: 0.4122905908121294 Energy: 0.42462252563656167 Energy: 0.4443873274690459 Energy: 0.42333306940766857 Energy: 0.44438732746848464 Energy: 0.42333306940766857 Energy: 0.44438732746848464 Energy: 0.42333306940766857 Energy: 0.44091073587367563 Energy: 0.4360991211690267 Energy: 0.44091073587367563 Energy: 0.4360991211690267 Energy: 0.4409107358731143 Energy: 0.436099121169588 Energy: 0.41336366412032227 Energy: 0.4400249865430887 Energy: 0.41336366411976094 Energy: 0.4400249865430887 Energy: 0.41336366412032227 Energy: 0.4400249865430887 Energy: 0.373613383730374 Energy: 0.4091696999177103 Energy: 0.3736133837309354 Energy: 0.40916969991714897 Energy: 0.373613383730374 Energy: 0.40916969991714897 Energy: 0.41778398080533335 Energy: 0.43016903706338544 Energy: 0.41778398080533335 Energy: 0.4301690370639468 Energy: 0.41778398080533335 Energy: 0.43016903706338544 Energy: 0.4159557834983782 Energy: 0.40759652592674783 Energy: 0.4159557834983782 Energy: 0.40759652592674783 Energy: 0.4159557834983782 Energy: 0.40759652592674783 Energy: 0.4420854917749586 Energy: 0.4093773395409596 Energy: 0.4420854917749586 Energy: 0.409377339539837 Energy: 0.4420854917749586 Energy: 0.4093773395409596 Energy: 0.435673985617379 Energy: 0.419319336912205 Energy: 0.4356739856168177 Energy: 0.419319336912205 Energy: 0.435673985617379 Energy: 0.419319336912205 Energy: 0.4039568239523818 Energy: 0.431865152255574 Energy: 0.4039568239523818 Energy: 0.43186515225501265 Energy: 0.4039568239523818 Energy: 0.431865152255574 Energy: 0.42084044883461796 Energy: 0.40719281853887923 Energy: 0.42084044883461796 Energy: 0.4071928185394406 Energy: 0.42084044883461796 Energy: 0.4071928185394406 Energy: 0.3735090872461461 Energy: 0.43139908275987504 Energy: 0.37350908724670745 Energy: 0.43139908275987504 Energy: 0.3735090872461461 Energy: 0.43139908275987504 Energy: 0.38734347670175506 Energy: 0.4186481406735139 Energy: 0.38734347670119373 Energy: 0.4186481406735139 Energy: 0.38734347670119373 Energy: 0.4186481406735139 Energy: 0.4102279022569886 Energy: 0.4424089321977531 Energy: 0.4102279022569886 Energy: 0.4424089321977531 Energy: 0.4102279022564272 Energy: 0.4424089321977531 Energy: 0.47159632239143795 Energy: 0.4621853671837276 Energy: 0.47159632239143795 Energy: 0.46218536718428893 Energy: 0.4715963223908767 Energy: 0.4621853671837276 Energy: 0.44638534794616275 Energy: 0.3947992200461434 Energy: 0.44638534794616275 Energy: 0.3947992200461434 Energy: 0.4463853479456015 Energy: 0.3947992200461434 Energy: 0.4442353004137939 Energy: 0.41041003095487116 Energy: 0.4442353004137939 Energy: 0.41041003095487116 Energy: 0.4442353004143552 Energy: 0.41041003095487116 Energy: 0.39171173582554353 Energy: 0.38728327499379434 Energy: 0.39171173582554353 Energy: 0.38728327499379434 Energy: 0.39171173582554353 Energy: 0.387283274993233 Energy: 0.4210432881833361 Energy: 0.4083694664660016 Energy: 0.4210432881827748 Energy: 0.4083694664660016 Energy: 0.4210432881833361 Energy: 0.4083694664660016 Energy: 0.4122905908121294 Energy: 0.42462252563600034 Energy: 0.41229059081156805 Energy: 0.42462252563656167 Energy: 0.41229059081156805 Energy: 0.42462252563656167 minimum gb energy = 0.3735090872461461 eV minimum distance = 2.52664808181579 Angstroms sigma value = 19 ======================================== theta = 157.15649268207542 ======================================== Energy: 0.42774106320210925 Energy: 0.4851643606235143 Energy: 0.42774106320210925 Energy: 0.4851643606235143 Energy: 0.42774106320210925 Energy: 0.4851643606230298 Energy: 0.4151084836757672 Energy: 0.4131120103805334 Energy: 0.4151084836757672 Energy: 0.4131120103810179 Energy: 0.4151084836757672 Energy: 0.4131120103810179 Energy: 0.46178702964704943 Energy: 0.38117485455992706 Energy: 0.46178702964704943 Energy: 0.38117485455992706 Energy: 0.46178702964704943 Energy: 0.38117485455992706 Energy: 0.3899978873728334 Energy: 0.42615715554025085 Energy: 0.3899978873728334 Energy: 0.42615715553976635 Energy: 0.3899978873728334 Energy: 0.42615715553976635 Energy: 0.4266331781889736 Energy: 0.42075286472773604 Energy: 0.4266331781889736 Energy: 0.42075286472773604 Energy: 0.4266331781894582 Energy: 0.42075286472773604 Energy: 0.42405830047176807 Energy: 0.40617990335708104 Energy: 0.4240583004722526 Energy: 0.40617990335708104 Energy: 0.4240583004722526 Energy: 0.40617990335708104 Energy: 0.38626923266464674 Energy: 0.4423662095080664 Energy: 0.38626923266464674 Energy: 0.4423662095080664 Energy: 0.38626923266464674 Energy: 0.4423662095085509 Energy: 0.4091902816301823 Energy: 0.45802369341312194 Energy: 0.4091902816296978 Energy: 0.45802369341312194 Energy: 0.4091902816301823 Energy: 0.45802369341312194 Energy: 0.38459355532561806 Energy: 0.38183225885951616 Energy: 0.38459355532561806 Energy: 0.3818322588590316 Energy: 0.3845935553251335 Energy: 0.3818322588590316 Energy: 0.4049772857859523 Energy: 0.42674553621415773 Energy: 0.4049772857859523 Energy: 0.42674553621415773 Energy: 0.4049772857859523 Energy: 0.42674553621415773 Energy: 0.3988295295171187 Energy: 0.48316843714557745 Energy: 0.3988295295171187 Energy: 0.48316843714557745 Energy: 0.3988295295171187 Energy: 0.48316843714557745 Energy: 0.4216681713076274 Energy: 0.3826748542407759 Energy: 0.4216681713076274 Energy: 0.3826748542407759 Energy: 0.4216681713076274 Energy: 0.3826748542407759 Energy: 0.4163013005370788 Energy: 0.4172390334423367 Energy: 0.4163013005375633 Energy: 0.4172390334423367 Energy: 0.4163013005375633 Energy: 0.4172390334423367 Energy: 0.40746078350360915 Energy: 0.41399208097693896 Energy: 0.40746078350360915 Energy: 0.41399208097693896 Energy: 0.40746078350360915 Energy: 0.41399208097693896 Energy: 0.4052263152218582 Energy: 0.40903260163518373 Energy: 0.4052263152218582 Energy: 0.40903260163518373 Energy: 0.4052263152218582 Energy: 0.40903260163518373 Energy: 0.42842740422713055 Energy: 0.3995264249869622 Energy: 0.42842740422761505 Energy: 0.3995264249874467 Energy: 0.42842740422761505 Energy: 0.3995264249869622 Energy: 0.3892242636239084 Energy: 0.4259308919121111 Energy: 0.3892242636234238 Energy: 0.4259308919121111 Energy: 0.3892242636234238 Energy: 0.4259308919121111 Energy: 0.42810200349998145 Energy: 0.3933906081162308 Energy: 0.42810200349998145 Energy: 0.3933906081162308 Energy: 0.42810200349998145 Energy: 0.3933906081152618 Energy: 0.47816751036736793 Energy: 0.40798957752140497 Energy: 0.4781675103678525 Energy: 0.40798957752140497 Energy: 0.4781675103678525 Energy: 0.40798957752140497 Energy: 0.4147866416348665 Energy: 0.40781938946594903 Energy: 0.4147866416348665 Energy: 0.4078193894664336 Energy: 0.4147866416348665 Energy: 0.4078193894664336 Energy: 0.39844585699164925 Energy: 0.4170680099162514 Energy: 0.39844585699164925 Energy: 0.4170680099162514 Energy: 0.39844585699164925 Energy: 0.4170680099167359 Energy: 0.42801490799473535 Energy: 0.3815116815757309 Energy: 0.4280149079942508 Energy: 0.38151168157621546 Energy: 0.42801490799473535 Energy: 0.38151168157621546 Energy: 0.4204518924421951 Energy: 0.43056614895101414 Energy: 0.42045189244171066 Energy: 0.43056614895101414 Energy: 0.42045189244171066 Energy: 0.43056614895101414 Energy: 0.4108345276838692 Energy: 0.4288181290220786 Energy: 0.41083452768338474 Energy: 0.4288181290215941 Energy: 0.4108345276838692 Energy: 0.4288181290215941 Energy: 0.39970906879470286 Energy: 0.3900627721216561 Energy: 0.39970906879470286 Energy: 0.3900627721216561 Energy: 0.39970906879470286 Energy: 0.3900627721216561 Energy: 0.42812224527873993 Energy: 0.4145064542110987 Energy: 0.42812224527873993 Energy: 0.4145064542110987 Energy: 0.42812224527873993 Energy: 0.4145064542110987 Energy: 0.3870421032899814 Energy: 0.404658640095665 Energy: 0.3870421032899814 Energy: 0.404658640095665 Energy: 0.38704210328949684 Energy: 0.404658640095665 Energy: 0.4085855666812171 Energy: 0.4104987410685341 Energy: 0.4085855666812171 Energy: 0.41049874106804957 Energy: 0.4085855666812171 Energy: 0.4104987410685341 Energy: 0.4249200136556353 Energy: 0.41800418971497433 Energy: 0.4249200136556353 Energy: 0.41800418971594333 Energy: 0.4249200136556353 Energy: 0.4180041897154588 minimum gb energy = 0.38117485455992706 eV minimum distance = 2.50702953958625 Angstroms sigma value = 101 ======================================== theta = 159.95002427584853 ======================================== Energy: 0.4103431081960301 Energy: 0.4115902396152763 Energy: 0.4103431081960301 Energy: 0.4115902396152763 Energy: 0.4103431081960301 Energy: 0.4115902396152763 Energy: 0.4428165725574462 Energy: 0.4270127383750563 Energy: 0.4428165725574462 Energy: 0.4329055852561402 Energy: 0.4428165725574462 Energy: 0.4329055852561402 Energy: 0.40596636062464414 Energy: 0.3717861844698982 Energy: 0.40596636062464414 Energy: 0.3717861844698982 Energy: 0.40596636062464414 Energy: 0.3717861844703242 Energy: 0.3503238200758685 Energy: 0.561548394349554 Energy: 0.3503238200754426 Energy: 0.5176852325612923 Energy: 0.3503238200762944 Energy: 0.5176852325604404 Energy: 0.3845736215878581 Energy: 0.41803343183234276 Energy: 0.38457362158826464 Energy: 0.41803343183234276 Energy: 0.3845736215878581 Energy: 0.41803343183234276 Energy: 0.40711375656985715 Energy: 0.37325029462950016 Energy: 0.4071137565702831 Energy: 0.37325029462950016 Energy: 0.40711375656985715 Energy: 0.37325029462950016 Energy: 0.3845595835496089 Energy: 0.38605079106250817 Energy: 0.38455958354918296 Energy: 0.38605079106293416 Energy: 0.38455958354918296 Energy: 0.38605079106250817 Energy: 0.35036443284075147 Energy: 0.506745438913712 Energy: 0.35036443284075147 Energy: 0.4780242803487923 Energy: 0.35036443284117746 Energy: 0.4780242803487923 Energy: 0.4083334568932882 Energy: 0.3952836985649384 Energy: 0.4083334568932882 Energy: 0.3952836985645125 Energy: 0.4083334568932882 Energy: 0.3952836985649384 Energy: 0.3835379679163309 Energy: 0.39481149948022354 Energy: 0.3835379679163309 Energy: 0.39131663234199565 Energy: 0.38353796791590494 Energy: 0.38697983167610916 Energy: 0.3554053554074282 Energy: 0.3649691295487294 Energy: 0.3554053554074282 Energy: 0.3649691295487294 Energy: 0.3554053554074282 Energy: 0.3649691295487294 Energy: 0.40767697835177547 Energy: 0.39702510111313916 Energy: 0.40767697835134953 Energy: 0.39702510111313916 Energy: 0.40767697835177547 Energy: 0.39702510111313916 Energy: 0.39339572248897037 Energy: 0.4238472329838455 Energy: 0.39339572248897037 Energy: 0.42384723298427146 Energy: 0.39339572248897037 Energy: 0.42384723298341964 Energy: 0.4116338573914928 Energy: 0.5114445928836531 Energy: 0.41163385739106684 Energy: 0.46495912579076537 Energy: 0.4116338573914928 Energy: 0.5114445928849308 Energy: 0.37823964327334303 Energy: 0.41658051074321983 Energy: 0.3782396432737689 Energy: 0.41658051074321983 Energy: 0.3782396432737689 Energy: 0.41658051074321983 Energy: 0.4558846662828262 Energy: 0.37505007664922113 Energy: 0.4558846662828262 Energy: 0.37505007664922113 Energy: 0.4558846662828262 Energy: 0.37505007664922113 Energy: 0.38479639774249036 Energy: 0.44674901551557467 Energy: 0.3847963977420645 Energy: 0.44674901551557467 Energy: 0.38479639774249036 Energy: 0.44674901551557467 Energy: 0.35047201322655736 Energy: 0.4147243759532854 Energy: 0.3504720132261314 Energy: 0.4147243759532854 Energy: 0.35047201322655736 Energy: 0.4147243759532854 Energy: 0.4087971787842011 Energy: 0.39525396456931927 Energy: 0.4087971787842011 Energy: 0.3952539645680415 Energy: 0.4087971787842011 Energy: 0.39525396456889333 Energy: 0.4256457265475313 Energy: 0.388969467793733 Energy: 0.4256457265475313 Energy: 0.3889694677941588 Energy: 0.42564572654667937 Energy: 0.3889694677941588 Energy: 0.35556532766659993 Energy: 0.3632830144119015 Energy: 0.35556532766659993 Energy: 0.3632830144119015 Energy: 0.35556532766617405 Energy: 0.3632830144123273 Energy: 0.42923335881528235 Energy: 0.3976497578965935 Energy: 0.4292333588148564 Energy: 0.39764975789744533 Energy: 0.4292333588157082 Energy: 0.3976497578965935 Energy: 0.3661977424707367 Energy: 0.4206185637486173 Energy: 0.3661977424698849 Energy: 0.4206185637486173 Energy: 0.3661977424707367 Energy: 0.4206185637486173 Energy: 0.3500693930108185 Energy: 0.3773664281613822 Energy: 0.3500693930104119 Energy: 0.3773664281613822 Energy: 0.3500693930108185 Energy: 0.3773664281613822 Energy: 0.41052744158959764 Energy: 0.4284162054792462 Energy: 0.4105274415900236 Energy: 0.4284162054792462 Energy: 0.41052744158959764 Energy: 0.4284162054788203 Energy: 0.44606173710788705 Energy: 0.3979931897965901 Energy: 0.44606173710788705 Energy: 0.3979931897970161 Energy: 0.44606173710788705 Energy: 0.3979931897970161 Energy: 0.4082220766617928 Energy: 0.3522151480896889 Energy: 0.4082220766622187 Energy: 0.3522151480905407 Energy: 0.4082220766617928 Energy: 0.3522151480905407 Energy: 0.411553847423063 Energy: 0.41494976559981606 Energy: 0.411553847422637 Energy: 0.41494976559981606 Energy: 0.411553847422637 Energy: 0.41494976559981606 Energy: 0.3774136088013108 Energy: 0.39609454864483934 Energy: 0.3774136088008848 Energy: 0.39609454864483934 Energy: 0.37741360880173663 Energy: 0.39609454864483934 Energy: 0.42215532771995734 Energy: 0.35938207626604446 Energy: 0.42215532771995734 Energy: 0.35938207626604446 Energy: 0.42215532771995734 Energy: 0.35938207626647045 Energy: 0.35112421870344374 Energy: 0.3620710371223166 Energy: 0.3511242187025919 Energy: 0.3620710371218907 Energy: 0.35112421870386973 Energy: 0.3620710371223166 Energy: 0.43293279232491516 Energy: 0.3973935213615254 Energy: 0.43293279232491516 Energy: 0.3973935213615254 Energy: 0.43293279232491516 Energy: 0.39739352136195133 Energy: 0.43107052941484936 Energy: 0.396176817918497 Energy: 0.4310705294152752 Energy: 0.39617681791807113 Energy: 0.43107052941484936 Energy: 0.396176817918497 minimum gb energy = 0.3500693930104119 eV minimum distance = 2.54116096396065 Angstroms sigma value = 33 ======================================== theta = 180.0 ======================================== Energy: 0.011721036058202686 Energy: 0.27401477941499675 Energy: 0.011721036058202686 Energy: 0.27401477941499675 Energy: 0.011721036058202686 Energy: 0.27401477941535063 Energy: 0.012235588597421947 Energy: 0.16711936634429475 Energy: 0.012235588597421947 Energy: 0.1671193663436067 Energy: 0.012235588597421947 Energy: 0.1671193663439409 Energy: 0.2740012230361426 Energy: 0.16681232887788 Energy: 0.2740012230361426 Energy: 0.16681232887823388 Energy: 0.2740012230364769 Energy: 0.16681232887823388 Energy: 0.012235588597087732 Energy: 0.1671193663439409 Energy: 0.012235588596733854 Energy: 0.1671193663436067 Energy: 0.012235588596733854 Energy: 0.16711936634429475 minimum gb energy = 0.011721036058202686 eV minimum distance = 2.8258222550003 Angstroms sigma value = 1