Model name: model_name=EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_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=3.9946083426475534 cohesive_energy=3.2851228778493895 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: -6.30324146298057e-20 eV ======================================== theta = 0.0 ======================================== Energy: 0.010392947530788548 Energy: 0.4514237387219673 Energy: 0.010392947530788548 Energy: 0.4514237387219673 Energy: 0.010392947530788548 Energy: 0.4514237387219673 Energy: 0.4514237387219673 Energy: 0.12763359238368124 Energy: 0.4514237387219673 Energy: 0.12763359238368124 Energy: 0.4514237387219673 Energy: 0.12763359238368124 Energy: 0.010392947530788548 Energy: 0.4514237387219673 Energy: 0.010392947530788548 Energy: 0.4514237387219673 Energy: 0.010392947530788548 Energy: 0.4514237387219673 Energy: 0.4514237387219673 Energy: 0.12763359238368124 Energy: 0.4514237387219673 Energy: 0.36029822556741437 Energy: 0.4514237387219673 Energy: 0.36029822556741437 Energy: 0.010392947530788548 Energy: 0.4514237387219673 Energy: 0.010392947530788548 Energy: 0.4514237387219673 Energy: 0.010392947530788548 Energy: 0.4514237387219673 Energy: 0.4514237387219673 Energy: 0.12763359238368124 Energy: 0.4514237387219673 Energy: 0.36029822556764274 Energy: 0.4514237387219673 Energy: 0.12763359238368124 minimum gb energy = 0.010392947530788548 eV minimum distance = 2.78678448222162 Angstroms sigma value = 1 ======================================== theta = 20.049975724151484 ======================================== Energy: 0.5061577890832292 Energy: 0.46341753584646844 Energy: 0.5061577890832292 Energy: 0.46341753584646844 Energy: 0.5061577890832292 Energy: 0.46341753584646844 Energy: 0.5354266684344486 Energy: 0.42389689337868425 Energy: 0.5354266684344486 Energy: 0.42389689337868425 Energy: 0.5354266684344486 Energy: 0.42389689337868425 Energy: 0.4932798246183317 Energy: 0.4895962989268257 Energy: 0.4932798246183317 Energy: 0.48959629892620754 Energy: 0.4932798246183317 Energy: 0.48959629892620754 Energy: 0.5286123060993925 Energy: 0.4519102472786615 Energy: 0.5286123060993925 Energy: 0.45191024727927975 Energy: 0.5286123060993925 Energy: 0.45191024727927975 Energy: 0.479248377850125 Energy: 0.5059863400442666 Energy: 0.479248377850125 Energy: 0.5059863400442666 Energy: 0.479248377850125 Energy: 0.5059863400442666 Energy: 0.49970823086664984 Energy: 0.44612611220531406 Energy: 0.49970823086664984 Energy: 0.44612611220593235 Energy: 0.49970823086664984 Energy: 0.44612611220593235 Energy: 0.44876793238021634 Energy: 0.49693627661270157 Energy: 0.4487679323795981 Energy: 0.49693627661270157 Energy: 0.44876793238021634 Energy: 0.49693627661270157 Energy: 0.454394032615671 Energy: 0.5410786328900729 Energy: 0.454394032615671 Energy: 0.5410786328894546 Energy: 0.454394032615671 Energy: 0.5410786328900729 Energy: 0.5075322707005864 Energy: 0.49934779376277005 Energy: 0.5075322707005864 Energy: 0.49934779376277005 Energy: 0.5075322707005864 Energy: 0.49934779376277005 Energy: 0.42013393432866175 Energy: 0.5327572864145319 Energy: 0.42013393432866175 Energy: 0.5327572864151502 Energy: 0.42013393432866175 Energy: 0.5327572864151502 Energy: 0.493338452365382 Energy: 0.44041752847174825 Energy: 0.493338452365382 Energy: 0.44041752847174825 Energy: 0.493338452365382 Energy: 0.44041752847174825 Energy: 0.40195957347406797 Energy: 0.5203747541766172 Energy: 0.40195957347344974 Energy: 0.5203747541766172 Energy: 0.40195957347406797 Energy: 0.5203747541766172 Energy: 0.5468838103964623 Energy: 0.39862412374774203 Energy: 0.5468838103970804 Energy: 0.39862412374774203 Energy: 0.5468838103970804 Energy: 0.39862412374774203 Energy: 0.44881394621312043 Energy: 0.45638595669536436 Energy: 0.44881394621312043 Energy: 0.45638595669536436 Energy: 0.44881394621312043 Energy: 0.45638595669536436 Energy: 0.5631018533652404 Energy: 0.42380206894313294 Energy: 0.5631018533652404 Energy: 0.42380206894251476 Energy: 0.5631018533652404 Energy: 0.42380206894313294 Energy: 0.560412286699893 Energy: 0.49580287930451167 Energy: 0.560412286699893 Energy: 0.49580287930451167 Energy: 0.560412286699893 Energy: 0.49580287930451167 Energy: 0.5014135056579302 Energy: 0.48495687125819403 Energy: 0.5014135056579302 Energy: 0.48495687125819403 Energy: 0.5014135056579302 Energy: 0.48495687125819403 Energy: 0.49076345037587027 Energy: 0.46121754382600194 Energy: 0.49076345037587027 Energy: 0.46121754382600194 Energy: 0.49076345037587027 Energy: 0.46121754382600194 Energy: 0.4383642598617286 Energy: 0.45221084499307107 Energy: 0.4383642598617286 Energy: 0.4522108449936893 Energy: 0.4383642598617286 Energy: 0.4522108449936893 Energy: 0.48767098754957516 Energy: 0.4412897220893766 Energy: 0.48767098754957516 Energy: 0.4412897220893766 Energy: 0.48767098754957516 Energy: 0.4412897220893766 Energy: 0.4281570079591059 Energy: 0.5275123484093778 Energy: 0.4281570079591059 Energy: 0.527512348409996 Energy: 0.4281570079591059 Energy: 0.527512348409996 Energy: 0.5023319747065763 Energy: 0.49749156894672497 Energy: 0.5023319747065763 Energy: 0.49749156894672497 Energy: 0.5023319747065763 Energy: 0.49749156894672497 Energy: 0.39684195828827107 Energy: 0.5494910994948948 Energy: 0.39684195828827107 Energy: 0.5494910994948948 Energy: 0.39684195828827107 Energy: 0.5494910994948948 minimum gb energy = 0.39684195828827107 eV minimum distance = 2.59687847016732 Angstroms sigma value = 33 ======================================== theta = 22.84350731792459 ======================================== Energy: 0.5580675363483009 Energy: 0.5283503109892954 Energy: 0.5364468623752373 Energy: 0.5283503109892954 Energy: 0.5580675363483009 Energy: 0.5283503109892954 Energy: 0.5348447118322084 Energy: 0.4635961040322031 Energy: 0.5348447118322084 Energy: 0.4635961040322031 Energy: 0.5348447118322084 Energy: 0.4635961040322031 Energy: 0.44626683649340737 Energy: 0.4625655907612341 Energy: 0.44626683649340737 Energy: 0.4625655907612341 Energy: 0.44626683649340737 Energy: 0.4625655907612341 Energy: 0.5340800614232488 Energy: 0.5324991907527126 Energy: 0.5340800614232488 Energy: 0.5324991907527126 Energy: 0.5340800614236004 Energy: 0.5324991907527126 Energy: 0.5032966470081784 Energy: 0.48593185542099315 Energy: 0.5032966470081784 Energy: 0.4859318554213448 Energy: 0.5032966470081784 Energy: 0.4859318554213448 Energy: 0.45654462050117434 Energy: 0.44171732025565946 Energy: 0.45654462050117434 Energy: 0.44171732025530774 Energy: 0.45654462050117434 Energy: 0.44171732025565946 Energy: 0.5322634383203612 Energy: 0.5202372092371935 Energy: 0.5322634383200096 Energy: 0.5202372092368418 Energy: 0.5322634383200096 Energy: 0.5202372092368418 Energy: 0.4071044890537805 Energy: 0.5596888859570694 Energy: 0.4071044890537805 Energy: 0.5596888859570694 Energy: 0.4071044890537805 Energy: 0.5596888859567178 Energy: 0.4324605740876876 Energy: 0.4435747194030244 Energy: 0.4324605740880393 Energy: 0.4435747194030244 Energy: 0.4324605740876876 Energy: 0.443574719403376 Energy: 0.42866270570445 Energy: 0.5358165529293561 Energy: 0.428662118697653 Energy: 0.5358165529293561 Energy: 0.42866270570445 Energy: 0.5358165529290045 Energy: 0.5608658856353477 Energy: 0.43024122547711935 Energy: 0.5608658856353477 Energy: 0.43024122547711935 Energy: 0.5608658856353477 Energy: 0.43024122547711935 Energy: 0.44237749883040883 Energy: 0.47145471713225334 Energy: 0.44237738229470314 Energy: 0.47145471713225334 Energy: 0.44237749883040883 Energy: 0.47145471713225334 Energy: 0.5539593634777957 Energy: 0.42795928039949527 Energy: 0.5539412964758773 Energy: 0.42795928039949527 Energy: 0.553959363476389 Energy: 0.42795928039949527 Energy: 0.5592292161284863 Energy: 0.5099575532402699 Energy: 0.5592301801680347 Energy: 0.5099575532356985 Energy: 0.5592292161284863 Energy: 0.5099575532434348 Energy: 0.5051578290310507 Energy: 0.46275217082687176 Energy: 0.5051578290310507 Energy: 0.46275217082687176 Energy: 0.5051578290310507 Energy: 0.46275217082687176 Energy: 0.44195350977705933 Energy: 0.46198413018595674 Energy: 0.44195350977705933 Energy: 0.46198413018630835 Energy: 0.44195350977705933 Energy: 0.46198413018595674 Energy: 0.5460192315396998 Energy: 0.5110240312324066 Energy: 0.5460192315396998 Energy: 0.5110240312324066 Energy: 0.5460192315396998 Energy: 0.5110240312324066 Energy: 0.4979598507516377 Energy: 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Energy: 0.4286945617119468 Energy: 0.5753691305975747 Energy: 0.4286945617119468 Energy: 0.5753691305975747 Energy: 0.4998326348441057 Energy: 0.4437812074698733 Energy: 0.4998326348441057 Energy: 0.4437812074698733 Energy: 0.4998326348441057 Energy: 0.4437812074702249 Energy: 0.4280583404501713 Energy: 0.5433530830261235 Energy: 0.4280583404501713 Energy: 0.5433530830261235 Energy: 0.4280583404501713 Energy: 0.5433530830261235 Energy: 0.5320356719314446 Energy: 0.5114346866109759 Energy: 0.5320356719314446 Energy: 0.5114346866109759 Energy: 0.5320356719314446 Energy: 0.5114346866109759 Energy: 0.4656934599541023 Energy: 0.5046894239528857 Energy: 0.4656934599541023 Energy: 0.504689423952534 Energy: 0.4656934599537506 Energy: 0.5046894239528857 Energy: 0.46212468451606314 Energy: 0.4415479502318441 Energy: 0.46212468451606314 Energy: 0.4415479502318441 Energy: 0.4621246845157115 Energy: 0.4415479502318441 Energy: 0.5323034370465722 Energy: 0.5346526804027144 Energy: 0.5323034370465722 Energy: 0.5346526804027144 Energy: 0.5323034370465722 Energy: 0.5346526804027144 Energy: 0.44191639508620967 Energy: 0.4978800515192622 Energy: 0.44191332652354254 Energy: 0.49788005151891057 Energy: 0.44191639508620967 Energy: 0.4978800515192622 Energy: 0.47261964825560593 Energy: 0.46043418910237915 Energy: 0.47262766750679297 Energy: 0.46043418910237915 Energy: 0.47261964825560593 Energy: 0.46043418910237915 Energy: 0.5591933784582878 Energy: 0.5121590673586823 Energy: 0.5591939228496068 Energy: 0.5121590671790851 Energy: 0.5591933784582878 Energy: 0.5121590675091245 Energy: 0.576109995532725 Energy: 0.4215558005812532 Energy: 0.5761099955330767 Energy: 0.4215558005812532 Energy: 0.5761099955330767 Energy: 0.4215558005812532 Energy: 0.44238318880307775 Energy: 0.43003946247372843 Energy: 0.44238318880307775 Energy: 0.43003946247372843 Energy: 0.44238318880307775 Energy: 0.43003946247372843 minimum gb energy = 0.4062766316893127 eV minimum distance = 2.63921498578865 Angstroms sigma value = 51 ======================================== theta = 26.525352016609688 ======================================== Energy: 0.49395567994116535 Energy: 0.4986636755856815 Energy: 0.49395567994116535 Energy: 0.4986636755856815 Energy: 0.49395567994116535 Energy: 0.4986636755856815 Energy: 0.5250555077495209 Energy: 0.4530725898022824 Energy: 0.5250555077495209 Energy: 0.4530725898022824 Energy: 0.5250555077495209 Energy: 0.4530725898022824 Energy: 0.46979517507420837 Energy: 0.48527150240977257 Energy: 0.46979517507420837 Energy: 0.48527150240977257 Energy: 0.46979517507420837 Energy: 0.48527150240977257 Energy: 0.48424099256996644 Energy: 0.41078361265938373 Energy: 0.48424099256996644 Energy: 0.41078361265938373 Energy: 0.48424099256996644 Energy: 0.41078361265938373 Energy: 0.4916033261817119 Energy: 0.477796604059625 Energy: 0.4916033261817119 Energy: 0.477796604059625 Energy: 0.4916033261817119 Energy: 0.477796604059625 Energy: 0.5016898748790963 Energy: 0.4774177527956969 Energy: 0.5016898748790963 Energy: 0.4774177527956969 Energy: 0.5016898748790963 Energy: 0.4774177527956969 Energy: 0.46001907915215334 Energy: 0.47743389302307837 Energy: 0.46001907915215334 Energy: 0.47743389302307837 Energy: 0.46001907915215334 Energy: 0.47743389302307837 Energy: 0.4466296402604383 Energy: 0.4774900210888684 Energy: 0.4466296402604383 Energy: 0.4774900210888684 Energy: 0.4466296402604383 Energy: 0.4774900210888684 Energy: 0.5492486118065364 Energy: 0.40918769537563054 Energy: 0.5492486118065364 Energy: 0.40918769537563054 Energy: 0.5492486118065364 Energy: 0.40918769537563054 Energy: 0.42263055825035434 Energy: 0.5486492138989966 Energy: 0.42263055825035434 Energy: 0.5486492138989966 Energy: 0.42263055825035434 Energy: 0.5486492138989966 Energy: 0.5046356433729764 Energy: 0.4143966545068842 Energy: 0.5046356433729764 Energy: 0.4143966545068842 Energy: 0.5046356433721616 Energy: 0.4143966545068842 Energy: 0.49535457805637795 Energy: 0.4995583183979818 Energy: 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Energy: 0.47961119930433355 Energy: 0.4836885884646939 Energy: 0.47961119930433355 minimum gb energy = 0.40918769537563054 eV minimum distance = 2.51224449907778 Angstroms sigma value = 19 ======================================== theta = 31.586338096527925 ======================================== Energy: 0.4037971740676866 Energy: 0.40007254570581813 Energy: 0.4037971740676866 Energy: 0.40007254570581813 Energy: 0.4037971740676866 Energy: 0.40007254570581813 Energy: 0.44389853883848207 Energy: 0.4935125252943317 Energy: 0.44389853883848207 Energy: 0.4935125252943317 Energy: 0.44389853883848207 Energy: 0.4935125252943317 Energy: 0.37773192162145613 Energy: 0.49258167921205065 Energy: 0.37773192162193947 Energy: 0.49258167921205065 Energy: 0.37773192162193947 Energy: 0.49258167921205065 Energy: 0.42278246085463644 Energy: 0.3779022669871812 Energy: 0.42278246085511967 Energy: 0.3779022669871812 Energy: 0.42278246085511967 Energy: 0.3779022669871812 Energy: 0.39396411393054787 Energy: 0.40253584459119524 Energy: 0.39396411393054787 Energy: 0.40253584459119524 Energy: 0.3939641139310311 Energy: 0.40253584459119524 Energy: 0.3939164094201826 Energy: 0.4024675995730977 Energy: 0.39391640941969924 Energy: 0.4024675995730977 Energy: 0.3939164094201826 Energy: 0.4024675995730977 Energy: 0.42291104554356757 Energy: 0.377882709844483 Energy: 0.42291104554356757 Energy: 0.377882709844483 Energy: 0.42291104554356757 Energy: 0.377882709844483 Energy: 0.3776642075020135 Energy: 0.4929797861922482 Energy: 0.3776642075020135 Energy: 0.4929797861922482 Energy: 0.3776642075020135 Energy: 0.4929797861922482 Energy: 0.4439344256358786 Energy: 0.4934317269339527 Energy: 0.4439344256358786 Energy: 0.4934317269339527 Energy: 0.44393442563539537 Energy: 0.4934317269339527 Energy: 0.4037971740676866 Energy: 0.40007254570581813 Energy: 0.4037971740676866 Energy: 0.40007254570581813 Energy: 0.4037971740676866 Energy: 0.40007254570581813 Energy: 0.44389853883848207 Energy: 0.4935125252943317 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======================================== Energy: 0.26262152892166163 Energy: 0.2522552830429246 Energy: 0.1891580558140128 Energy: 0.2522552830429246 Energy: 0.26262152892166163 Energy: 0.2522552830429246 Energy: 0.2927784435683652 Energy: 0.24869842372390338 Energy: 0.2927784435683652 Energy: 0.24869842372390338 Energy: 0.2927784435683652 Energy: 0.24869842372390338 Energy: 0.27002254698391154 Energy: 0.3451228191751936 Energy: 0.27002254698391154 Energy: 0.3451228191592928 Energy: 0.27002254698391154 Energy: 0.3451228191676218 Energy: 0.2538327280903532 Energy: 0.19280119276141897 Energy: 0.2538327280903532 Energy: 0.19280119276141897 Energy: 0.2538327280903532 Energy: 0.19280119276141897 Energy: 0.2320696139211286 Energy: 0.29339272341168104 Energy: 0.2320696139211286 Energy: 0.29339272341168104 Energy: 0.2320696139211286 Energy: 0.29339272341168104 Energy: 0.1889967359356404 Energy: 0.26948382287016504 Energy: 0.1889967359356404 Energy: 0.26948382287016504 Energy: 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Energy: 0.34307361904810835 Energy: 0.39674512530697104 Energy: 0.336166218453719 Energy: 0.34079136222899 Energy: 0.336166218453719 Energy: 0.34079136222899 Energy: 0.336166218453719 Energy: 0.34079136222899 Energy: 0.3322343583719175 Energy: 0.3522589815581148 Energy: 0.3322343583719175 Energy: 0.3522589815581148 Energy: 0.3322343583719175 Energy: 0.35225898155842156 minimum gb energy = 0.3091728256431492 eV minimum distance = 2.60927770570425 Angstroms sigma value = 67 ======================================== theta = 70.52877936550931 ======================================== Energy: 0.39090004721990035 Energy: 0.33680057006303393 Energy: 0.39090004721990035 Energy: 0.33680057006282427 Energy: 0.39090004721990035 Energy: 0.33680057006303393 Energy: 0.3594986784919024 Energy: 0.29865968949115707 Energy: 0.3594986784919024 Energy: 0.29865968949115707 Energy: 0.3594986784919024 Energy: 0.29865968949115707 Energy: 0.4268870795853498 Energy: 0.40069198277706486 Energy: 0.5190266093140462 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0.4990007167436994 Energy: 0.49640444647234455 Energy: 0.4990007167436994 Energy: 0.49640444647234455 Energy: 0.508286077272953 Energy: 0.4909321399932795 Energy: 0.508286077272953 Energy: 0.49093213999244245 Energy: 0.508286077272953 Energy: 0.4909321399932795 Energy: 0.48470190514179845 Energy: 0.483381445204972 Energy: 0.48470190514179845 Energy: 0.483381445204972 Energy: 0.48470190514179845 Energy: 0.483381445204972 Energy: 0.5077267912169354 Energy: 0.49093291847858844 Energy: 0.5077267912169354 Energy: 0.49093291847858844 Energy: 0.5077267912169354 Energy: 0.49093291847858844 minimum gb energy = 0.483381445204972 eV minimum distance = 2.5758270529108 Angstroms sigma value = 9 ======================================== theta = 148.41366190347208 ======================================== Energy: 0.5389284159641723 Energy: 0.4991339148900893 Energy: 0.5389284159641723 Energy: 0.4991339148894057 Energy: 0.5389284159641723 Energy: 0.4991339148900893 Energy: 0.5139541742717355 Energy: 0.5101354616639877 Energy: 0.5139541742717355 Energy: 0.5101354616639877 Energy: 0.5139541742717355 Energy: 0.5101354616639877 Energy: 0.5083416607696352 Energy: 0.49481480435494946 Energy: 0.5083416607696352 Energy: 0.49481480435494946 Energy: 0.5083416607696352 Energy: 0.49481480435494946 Energy: 0.5010323084234835 Energy: 0.5404688119966826 Energy: 0.5010323084228001 Energy: 0.5404688119966826 Energy: 0.5010323084234835 Energy: 0.5404688119966826 Energy: 0.5209232892420571 Energy: 0.5133792444173665 Energy: 0.5209232892420571 Energy: 0.5133792444173665 Energy: 0.5209232892420571 Energy: 0.51337924441805 Energy: 0.5177137186817595 Energy: 0.5119582816575743 Energy: 0.5177137186817595 Energy: 0.5119582816575743 Energy: 0.5177137186817595 Energy: 0.5119582816575743 Energy: 0.4912988479324535 Energy: 0.5239393720116873 Energy: 0.4912988479324535 Energy: 0.5239393720116873 Energy: 0.4912988479317701 Energy: 0.5239393720116873 Energy: 0.5071987140916595 Energy: 0.5346591329343039 Energy: 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0.5161069805693367 Energy: 0.5103386016561615 Energy: 0.5161069805693367 Energy: 0.5160875064763336 Energy: 0.5192986323963955 Energy: 0.5160875064763336 Energy: 0.5192986323963955 Energy: 0.5442142914695326 Energy: 0.5192986323957121 Energy: 0.5249236846998219 Energy: 0.521465500542596 Energy: 0.5249236847005054 Energy: 0.521465500542596 Energy: 0.5249236847005054 Energy: 0.521465500542596 Energy: 0.521490746501511 Energy: 0.5297523923151016 Energy: 0.521490746501511 Energy: 0.5297523923151016 Energy: 0.521490746501511 Energy: 0.5297523923151016 Energy: 0.5601632445183607 Energy: 0.5092280800372302 Energy: 0.5601632445183607 Energy: 0.5092280800372302 Energy: 0.5601632445183607 Energy: 0.5092280800372302 Energy: 0.4914649113404476 Energy: 0.5143173780139808 Energy: 0.4914649113404476 Energy: 0.5143173780146643 Energy: 0.4914649113404476 Energy: 0.5143173780139808 Energy: 0.5146462393112856 Energy: 0.49824310630882634 Energy: 0.5146462393112856 Energy: 0.49824310630882634 Energy: 0.5146462393112856 Energy: 0.49824310630882634 Energy: 0.5358114033677914 Energy: 0.5202971639020071 Energy: 0.5358114033677914 Energy: 0.5202971639020071 Energy: 0.5358114033677914 Energy: 0.5202971639020071 minimum gb energy = 0.4912988479317701 eV minimum distance = 2.54211205003586 Angstroms sigma value = 27 ======================================== theta = 153.4746479833903 ======================================== Energy: 0.5459942934498646 Energy: 0.4885338189762608 Energy: 0.5459942934498646 Energy: 0.4885338189768369 Energy: 0.5459942934498646 Energy: 0.4885338189768369 Energy: 0.533631451433085 Energy: 0.5096541642387118 Energy: 0.5336314514336612 Energy: 0.5096541642387118 Energy: 0.5336314514336612 Energy: 0.5096541642387118 Energy: 0.5012909001252934 Energy: 0.49969190700667226 Energy: 0.5012909001252934 Energy: 0.49969190700667226 Energy: 0.5012909001252934 Energy: 0.49969190700667226 Energy: 0.5100840991235024 Energy: 0.49755294455435123 Energy: 0.5100840991235024 Energy: 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Energy: 0.5188249336871453 Energy: 0.5108134004185838 Energy: 0.5022679341518473 Energy: 0.5108134004185838 Energy: 0.5022679341518473 Energy: 0.5108134004185838 Energy: 0.5022679341518473 Energy: 0.4976284621187045 Energy: 0.4994407203792445 Energy: 0.4976284621187045 Energy: 0.4994407203792445 Energy: 0.4976284621187045 Energy: 0.4994407203792445 Energy: 0.4771450045056964 Energy: 0.5042063068786745 Energy: 0.4771450045056964 Energy: 0.5042063068786745 Energy: 0.47714500450627256 Energy: 0.5042063068786745 Energy: 0.5459942934498646 Energy: 0.48853381897798914 Energy: 0.5459942934498646 Energy: 0.48853381897741305 Energy: 0.5459942934498646 Energy: 0.48853381897798914 Energy: 0.533631451433085 Energy: 0.5096541642387118 Energy: 0.533631451433085 Energy: 0.5096541642387118 Energy: 0.533631451433085 Energy: 0.5096541642387118 Energy: 0.5012909001252934 Energy: 0.49969190700667226 Energy: 0.5012909001252934 Energy: 0.49969190700667226 Energy: 0.5012909001252934 Energy: 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Energy: 0.48223365541933516 Energy: 0.49893708827962385 Energy: 0.4769941900005408 Energy: 0.49893708827962385 Energy: 0.47699419000004345 Energy: 0.49893708827962385 Energy: 0.4769941900005408 Energy: 0.49779994428155117 Energy: 0.4762928218050451 Energy: 0.49779994428155117 Energy: 0.4762928218050451 Energy: 0.49779994428155117 Energy: 0.4762928218050451 Energy: 0.48027352630654707 Energy: 0.4883490329399532 Energy: 0.48027352630704434 Energy: 0.4883490329399532 Energy: 0.48027352630654707 Energy: 0.4883490329399532 Energy: 0.4949182970440583 Energy: 0.4995438206052255 Energy: 0.4949182970440583 Energy: 0.4995438206052255 Energy: 0.4949182970440583 Energy: 0.4995438206052255 Energy: 0.4834324979819714 Energy: 0.4904094891851755 Energy: 0.4834324979819714 Energy: 0.4904094891851755 Energy: 0.4834324979819714 Energy: 0.4904094891851755 Energy: 0.4798234530974556 Energy: 0.4910195185597758 Energy: 0.4798234530974556 Energy: 0.4910195185597758 Energy: 0.4798234530974556 Energy: 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Energy: 0.4760378064976735 Energy: 0.48752077017655554 Energy: 0.47603780649717614 Energy: 0.48752077017605827 Energy: 0.4760378064976735 Energy: 0.48752077017605827 Energy: 0.49918111463673687 Energy: 0.48686181672225987 Energy: 0.49918111463673687 Energy: 0.48686181672225987 Energy: 0.49918111463673687 Energy: 0.48686181672225987 Energy: 0.4914849345351143 Energy: 0.4941427856911431 Energy: 0.4914849345351143 Energy: 0.4941427856911431 Energy: 0.4914849345351143 Energy: 0.4941427856911431 minimum gb energy = 0.47072770597484975 eV minimum distance = 2.52048048694036 Angstroms sigma value = 101 ======================================== theta = 159.95002427584853 ======================================== Energy: 0.4707538071257404 Energy: 0.4835262404945186 Energy: 0.4707538071257404 Energy: 0.4835262404940815 Energy: 0.4707538071257404 Energy: 0.4835262404945186 Energy: 0.484881829212441 Energy: 0.4673154250023829 Energy: 0.484881829212441 Energy: 0.4673154250023829 Energy: 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Energy: 0.4768024444174695 Energy: 0.44799865964382235 Energy: 0.5128170993513566 Energy: 0.44799865964382235 Energy: 0.5128170993513566 Energy: 0.44799865964382235 Energy: 0.5128170993513566 Energy: 0.4901138915074339 Energy: 0.45334660329885035 Energy: 0.49011389150787105 Energy: 0.45334660329885035 Energy: 0.4901138915074339 Energy: 0.45334660329885035 Energy: 0.49038251542369615 Energy: 0.455168377392953 Energy: 0.49038251542369615 Energy: 0.455168377392953 Energy: 0.49038251542369615 Energy: 0.455168377392953 Energy: 0.44904468099611206 Energy: 0.47531972860503474 Energy: 0.44904468099611206 Energy: 0.47531972860503474 Energy: 0.44904468099611206 Energy: 0.47531972860503474 Energy: 0.4859090204766054 Energy: 0.4676090130258996 Energy: 0.4859090204766054 Energy: 0.4676090130258996 Energy: 0.4859090204766054 Energy: 0.4676090130258996 Energy: 0.46510839998033676 Energy: 0.45480682273186973 Energy: 0.46510839998033676 Energy: 0.45480682273186973 Energy: 0.46510839998033676 Energy: 0.45480682273186973 Energy: 0.4747767351222306 Energy: 0.48082874976679885 Energy: 0.4747767351222306 Energy: 0.48082874976679885 Energy: 0.4747767351222306 Energy: 0.48082874976679885 Energy: 0.4698432777107849 Energy: 0.4782214101495876 Energy: 0.4698432777107849 Energy: 0.4782214101495876 Energy: 0.46984327771034773 Energy: 0.4782214101495876 Energy: 0.4859297525562909 Energy: 0.45842318399236504 Energy: 0.4859297525562909 Energy: 0.45842318399236504 Energy: 0.4859297525562909 Energy: 0.45842318399236504 Energy: 0.44888385167546696 Energy: 0.48342664613335695 Energy: 0.44888385167546696 Energy: 0.48342664613335695 Energy: 0.44888385167546696 Energy: 0.48342664613335695 Energy: 0.44747778710578867 Energy: 0.46588958545741166 Energy: 0.44747778710578867 Energy: 0.46588958545741166 Energy: 0.44747778710578867 Energy: 0.46588958545741166 Energy: 0.4956593494649941 Energy: 0.4532295018858512 Energy: 0.4956593494649941 Energy: 0.4532295018858512 Energy: 0.4956593494649941 Energy: 0.4532295018858512 Energy: 0.4908701104747313 Energy: 0.4551768953089426 Energy: 0.4908701104747313 Energy: 0.45517689530937977 Energy: 0.4908701104747313 Energy: 0.45517689530937977 minimum gb energy = 0.4474471965680574 eV minimum distance = 2.55301146697614 Angstroms sigma value = 33 ======================================== theta = 180.0 ======================================== Energy: 0.011756732610330337 Energy: 0.3237981080573341 Energy: 0.011756732610330337 Energy: 0.3237981080573341 Energy: 0.011756732610330337 Energy: 0.3237981080573341 Energy: 0.011973452162525338 Energy: 0.11940797055821688 Energy: 0.011973452162525338 Energy: 0.11940797055821688 Energy: 0.01197345216288856 Energy: 0.11940797055821688 Energy: 0.38204048257837103 Energy: 0.11968802759516596 Energy: 0.38204048257837103 Energy: 0.11968802759516596 Energy: 0.38204048257837103 Energy: 0.11968802759516596 Energy: 0.011973452162525338 Energy: 0.11940797055821688 Energy: 0.01197345216288856 Energy: 0.11940797055821688 Energy: 0.01197345216288856 Energy: 0.11940797055821688 minimum gb energy = 0.011756732610330337 eV minimum distance = 2.81287437804843 Angstroms sigma value = 1