Model name: model_name=MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 a1: a1=[1, -1, 0] a2: a2=[1, 1, -2] a3: a3=[1, 1, 1] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.623951092362404 cohesive_energy=4.187902403425222 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=60.0 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: 0.019731308974927392 Energy: 0.4586029107258628 Energy: -1.0268075406914188 Energy: 0.4584827972235425 Energy: 0.019731308974927392 Energy: 0.4586029107251267 Energy: 0.3830186408235792 Energy: 0.45068041501051975 Energy: 0.022798268693241763 Energy: 0.22408804268096638 Energy: 0.022671769408285785 Energy: 0.45068041501051975 Energy: 0.022798268693241763 Energy: 0.22408701182411445 Energy: 0.019731308974927392 Energy: 0.4586029107261176 Energy: 0.49823404995121295 Energy: 0.4584827972232878 Energy: 0.019731308974927392 Energy: 0.4586029107253815 Energy: 0.3830249855889642 Energy: 0.45068041501051975 Energy: 0.022798268693241763 Energy: 0.22408723948300216 Energy: 0.022671769408285785 Energy: 0.45068041501051975 Energy: 0.022798268693241763 Energy: 0.2240860750415289 Energy: 0.019731308974927392 Energy: 0.4586029107261176 Energy: 0.38303332516776517 Energy: 0.4584827972232878 Energy: 0.019731308974927392 Energy: 0.4586029107253815 Energy: 0.3830308096055283 Energy: 0.45068041501051975 Energy: 0.022798268693241763 Energy: 0.2240706648823408 Energy: 0.022671769408285785 Energy: 0.45068041501051975 Energy: 0.022798268693241763 Energy: 0.22408677916382316 minimum gb energy = -1.0268075406914188 eV minimum distance = 2.41984514691636 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: -2.8716136093118267 Energy: -2.083967779966716 Energy: -1.877301603455303 Energy: -1.9905348487296686 Energy: -2.871613540576908 Energy: -2.083967779963672 Energy: -2.2811501165143055 Energy: -2.7451718740969016 Energy: -2.276994736290444 Energy: -2.041216520419055 Energy: -3.887530335077515 Energy: -2.7451724285916037 Energy: -2.276994735560297 Energy: -2.0412165203764436 Energy: -2.7490012439323688 Energy: -2.4613927523414785 Energy: -2.1541567498599354 Energy: -3.253907799614243 Energy: -2.7490012439445435 Energy: -2.461392752314141 Energy: -2.1541567500728815 Energy: -2.329410987252726 Energy: -2.663365780575437 Energy: -2.3788669410786762 Energy: -2.308203902648596 Energy: -2.3294109872922943 Energy: -2.663365780475051 Energy: -2.3788669410878076 Energy: -2.8346884208805645 Energy: -2.6300583022829644 Energy: -2.8494356326282184 Energy: -2.5973012733050327 Energy: -2.8346884214160273 Energy: -2.6300576827984323 Energy: -2.8494444829577987 Energy: -2.3892600311614056 Energy: -3.4825880061193484 Energy: -2.203763291984628 Energy: -2.5154931268700453 Energy: -2.3892600420011605 Energy: -3.4825880064205608 Energy: -2.203763291987672 Energy: -2.3317899617875377 Energy: -2.5112052774673552 Energy: -2.397302604705216 Energy: -2.5679551068445416 Energy: -2.331789962444692 Energy: -2.5112052774034934 Energy: -3.5725693273488996 Energy: -2.4180828756328956 Energy: -3.1293616249423897 Energy: -2.104752688471906 Energy: -2.1799951386055585 Energy: -2.4180828756420265 Energy: -3.129079352253426 Energy: -2.104752687936443 Energy: -2.384219663032428 Energy: -2.7106589144791013 Energy: -2.649812925171174 Energy: -2.404955898661932 Energy: -2.384219662907693 Energy: -2.710658914418283 Energy: -2.64981292729471 Energy: -2.6053377311919803 Energy: -2.4575287989018078 Energy: -2.4300015261989505 Energy: -3.193563554689815 Energy: -2.605337731268072 Energy: -2.4575287984728176 Energy: -2.4300015260164414 Energy: -2.10396557477079 Energy: -2.7966376829038424 Energy: -2.073879598857112 Energy: -2.9005161847464325 Energy: -2.1039655745182766 Energy: -2.7966376824444703 Energy: -2.0738795988175998 Energy: -3.4207684275619066 Energy: -2.345420643033839 Energy: -2.3342939247349754 Energy: -2.4175357469431336 Energy: -3.420768427406735 Energy: -2.345420643009545 Energy: -2.334293924741063 Energy: -2.763641730051444 Energy: -2.5090654902437977 Energy: -2.254213731028258 Energy: -3.214261123752505 Energy: -2.763641729768494 Energy: -2.509065490201242 Energy: -2.254213731028258 Energy: -2.206031010019397 Energy: -2.1096649734626127 Energy: -2.261264074923978 Energy: -2.1947906219922855 Energy: -2.2060310100224405 Energy: -2.109664973465656 Energy: -2.2612640749483273 Energy: -2.3394451496012345 Energy: -3.531340966556648 Energy: -2.2055861322693273 Energy: -2.2553600418251203 Energy: -2.339445149631671 Energy: -3.5309226306910606 Energy: -2.2055861319924652 Energy: -2.6934401498043745 Energy: -2.1312086551595035 Energy: -2.0180678814478905 Energy: -2.1435312282479724 Energy: -2.6934401498013867 Energy: -2.13120865515646 Energy: -2.018067881444847 Energy: -2.9842503057043257 Energy: -3.3575493188171643 Energy: -2.2551427928020016 Energy: -2.180576335165531 Energy: -2.984248335083743 Energy: -3.3575493239952086 Energy: -2.2551427927350964 Energy: -2.3208677883315145 Energy: -2.2893793612955826 Energy: -2.2504795395197017 Energy: -2.9129467962923816 Energy: -2.3208677883376017 Energy: -2.289379361368575 Energy: -2.2504795395197017 Energy: -2.269803767789871 Energy: -2.760937958111287 Energy: -2.121190390941588 Energy: -2.629116111432225 Energy: -2.2698037677989458 Energy: -2.7609377321953317 Energy: -2.121190390664725 Energy: -2.3948816939845634 Energy: -2.337914956107055 Energy: -2.571857336122464 Energy: -2.4940959413124446 Energy: -2.394881694005869 Energy: -2.3379149561100987 Energy: -2.5718573369043534 Energy: -2.447716930357891 Energy: -2.4833820937992335 Energy: -2.34743186346788 Energy: -3.220017906167232 Energy: -2.447716930528281 Energy: -2.48338209379619 Energy: -2.347431863480055 Energy: -2.614744235090851 Energy: -2.2200166324876505 Energy: -2.354140674829841 Energy: -2.670234828040534 Energy: -2.6147442032986907 Energy: -2.2200166324906943 Energy: -2.354141054714111 Energy: -2.343571962076341 Energy: -2.8452322603689555 Energy: -2.245752692018053 Energy: -2.386057888181196 Energy: -2.3435719621493334 Energy: -2.845232137252699 Energy: -2.245752692316221 Energy: -2.2222781906592366 Energy: -2.4426899285789876 Energy: -2.376054342612968 Energy: -2.9626550630871655 Energy: -2.22227819066228 Energy: -2.4426899285789876 Energy: -2.376054342923256 Energy: -2.2717344147444827 Energy: -2.1012288515434334 Energy: -2.1088136476290864 Energy: -2.6992833016465996 Energy: -2.271734414747526 Energy: -2.1012288515403896 Energy: -2.108813647635174 Energy: -2.1133059351580004 Energy: -1.9943676223910822 Energy: -2.172007783177922 Energy: -2.475814359625754 Energy: -2.113305935154957 Energy: -1.9943676223910822 Energy: -2.1720077831870532 Energy: -2.4389447977652408 Energy: -2.3085422807072375 Energy: -2.2653161106234925 Energy: -3.351748742210307 Energy: -2.4389447996727873 Energy: -2.3085422777561577 Energy: -2.265316110526151 Energy: -2.5793118460093005 Energy: -3.089918275833896 Energy: -2.0918158733143257 Energy: -2.17267306017152 Energy: -2.579312024872891 Energy: -3.089918286874422 Energy: -2.091815873311282 Energy: -2.3179126220621646 Energy: -2.179622822953152 Energy: -2.280107289879268 Energy: -2.249530015288905 Energy: -2.317912622056077 Energy: -2.1796228229470644 Energy: -2.280107288075206 Energy: -2.9820249744945824 Energy: -2.4318545225774506 Energy: -2.580763105476782 Energy: -2.2883748021734944 Energy: -2.982024974506757 Energy: -2.431854522583538 Energy: -2.580762490002026 Energy: -2.273607375208366 Energy: -3.2970414352718747 Energy: -2.043580120852077 Energy: -2.449661332413423 Energy: -2.273607375208366 Energy: -3.297040346370919 Energy: -2.043580117359502 Energy: -2.398869468988761 Energy: -2.635991331141238 Energy: -2.2854115087563445 Energy: -2.7961108535651356 Energy: -2.398869468918812 Energy: -2.6359913304749525 Energy: -2.2854115088354243 Energy: -2.524170901610836 Energy: -2.2126251751473034 Energy: -2.1862674851053328 Energy: -3.072204821922479 Energy: -2.524170901696003 Energy: -2.2126251751564343 Energy: -2.1862674851053328 Energy: -2.3408066604292586 Energy: -2.999073815577733 Energy: -2.2366531005985557 Energy: -2.4531020482538524 Energy: -2.3408066604383895 Energy: -2.9990738917207045 Energy: -2.236653101450449 Energy: -2.6457413965747745 Energy: -3.0671556741019588 Energy: -2.44953308488401 Energy: -2.408317759370438 Energy: -2.6457413963922654 Energy: -3.067155673739929 Energy: -2.4496608035396075 Energy: -2.3893785764077444 Energy: -2.1106977265019795 Energy: -2.2186028161944975 Energy: -3.3202415995866574 Energy: -2.389378576422963 Energy: -2.110697726498936 Energy: -2.218602816188411 Energy: -2.2512641651137013 Energy: -2.6663680268530983 Energy: -2.277157738657577 Energy: -2.9793766864559332 Energy: -2.251264165107614 Energy: -2.6663680268257606 Energy: -2.277157724790706 Energy: -2.7373399587742533 Energy: -2.6832158870103004 Energy: -2.3301407499586104 Energy: -2.3642936250247293 Energy: -2.737339950663446 Energy: -2.68321588703465 Energy: -2.330140749955567 Energy: -2.173006462977394 Energy: -2.1904604374413106 Energy: -2.213375362691956 Energy: -3.169823769636136 Energy: -2.1730064631356094 Energy: -2.190460437602569 Energy: -2.2133753626949995 Energy: -2.6707093719249193 Energy: -2.0899695466781556 Energy: -2.0440643414580295 Energy: -2.513194846927526 Energy: -2.670709371915789 Energy: -2.089969546693374 Energy: -2.0440643404540637 Energy: -2.2688422961446784 Energy: -2.118835134971706 Energy: -2.347031828751263 Energy: -2.35849262303594 Energy: -2.268842297379852 Energy: -2.11883513497475 Energy: -2.347031826551691 Energy: -1.8886243159550087 Energy: -2.749556586795269 Energy: -2.02099650694779 Energy: -2.82735866948361 Energy: -1.888624315958052 Energy: -2.7495565847326064 Energy: -2.0209965069690954 Energy: -2.367579409729762 Energy: -2.7933066049992137 Energy: -1.9647750396194712 Energy: -2.5221781161067933 Energy: -2.3675855531021046 Energy: -2.7933066051087296 Energy: -1.9647750396772454 Energy: -2.2466392926324 Energy: -2.4981727219007532 Energy: -2.0441187582658693 Energy: -2.3996525558563864 Energy: -2.246639294357382 Energy: -2.4981727218581975 Energy: -2.044118757906883 Energy: -2.273013236959512 Energy: -2.7720825223183065 Energy: -2.049550968535657 Energy: -2.979450739932536 Energy: -2.273013236965544 Energy: -2.7720825231823194 Energy: -2.0495509697343066 Energy: -2.544133598333027 Energy: -3.965050318205615 Energy: -2.265385535960042 Energy: -2.324042274564676 Energy: -2.5441335983269395 Energy: -3.9651074921611293 Energy: -2.2653855359569985 Energy: -2.1364429305244674 Energy: -2.141561755660873 Energy: -2.2250232901313263 Energy: -2.4046626806744746 Energy: -2.1364429305183803 Energy: -2.1415617557369093 Energy: -2.22502324759072 minimum gb energy = -3.9651074921611293 eV minimum distance = 2.20558646101403 Angstroms sigma value = 401 ======================================== theta = 27.79577249602797 ======================================== Energy: -2.3478811847682444 Energy: -2.465223401637555 Energy: -2.5336968443471544 Energy: -2.5414377248320195 Energy: -2.347881189198838 Energy: -2.4652255109238905 Energy: -2.480464953864156 Energy: -2.754862904789419 Energy: -2.7013097744021946 Energy: -2.777731680502532 Energy: -2.6025826028703642 Energy: -2.754863034344871 Energy: -2.7013097705758904 Energy: -2.777727260865993 Energy: -2.4900730949389422 Energy: -2.6175768987690033 Energy: -2.594918623445522 Energy: -2.228553344640891 Energy: -2.4906337915183903 Energy: -2.6175768986550545 Energy: -2.5949186295233995 Energy: -2.602719385800617 Energy: -2.6670931806491907 Energy: -2.7543108579645534 Energy: -2.4565705389367682 Energy: -2.6027193858040714 Energy: -2.667093201092936 Energy: -2.6723039323825786 Energy: -2.691171508852315 Energy: -2.5809059044200664 Energy: -2.4924560111183713 Energy: -2.4795257733042457 Energy: -2.6908874681822477 Energy: -2.5809058335506116 Energy: -2.600751373211386 Energy: -2.497075336413447 Energy: -2.743894718715216 Energy: -2.2895095493273168 Energy: -2.684932301634881 Energy: -2.4970753350390353 Energy: -2.743894715064984 Energy: -2.2895095363116753 Energy: -2.466169645033368 Energy: -2.5198110988434004 Energy: -2.5546035218436205 Energy: -2.660681027351339 Energy: -2.4661696548546326 Energy: -2.519811180321516 Energy: -2.492938954340726 Energy: -2.4888197678271085 Energy: -2.86890455395261 Energy: -2.8565485280880636 Energy: -2.872848650007377 Energy: -2.4888197354935078 Energy: -2.868904554197781 Energy: -2.8562108632787964 Energy: -2.5867734481108497 Energy: -2.7013530604945277 Energy: -2.3851288802291823 Energy: -3.1645791885816505 Energy: -2.586773421879311 Energy: -2.7013529566353616 Energy: -2.385092332325212 Energy: -2.730983706979484 Energy: -2.5772727707493512 Energy: -2.733297762313251 Energy: -2.390260607303172 Energy: -2.7309837068655365 Energy: -2.5772727701208784 Energy: -2.7126595454941818 Energy: -2.5548128023304257 Energy: -2.5912258006413835 Energy: -2.460782290623609 Energy: -2.4035674737294634 Energy: -2.5548128153667333 Energy: -2.5912258006552027 Energy: -2.4607822870735694 Energy: -3.079933993932446 Energy: -2.4075715103372537 Energy: -2.7051391655443098 Energy: -2.382684294618219 Energy: -3.0799332645559 Energy: -2.4075715102924033 Energy: -2.7051369467352653 Energy: -2.7653370970651396 Energy: -2.029008559045877 Energy: -2.525876103813284 Energy: -2.2673700211208416 Energy: -2.7653409418897263 Energy: -2.029008559042422 Energy: -2.2535583074088197 Energy: -1.702306161351692 Energy: -2.4652196517590625 Energy: -2.480464939201231 Energy: -2.5414377248112907 Energy: -1.7003978259991834 Energy: -2.465218936537826 Energy: -2.4804649402648926 Energy: -2.7548630091631736 Energy: -2.7013097689113947 Energy: -2.667384389433715 Energy: -2.5409378509466203 Energy: -2.7548630163772017 Energy: -2.7013097706656546 Energy: -2.7777301984877725 Energy: -2.490633186109822 Energy: -2.6175768989865973 Energy: -2.59491859676152 Energy: -2.2285533482531195 Energy: -2.4906328898098384 Energy: -2.6175768988726493 Energy: -2.5949186685426837 Energy: -2.602719385931839 Energy: -2.9128035024916024 Energy: -2.6723006481421447 Energy: -2.456570615386786 Energy: -2.6027193859042006 Energy: -2.9128034480013922 Energy: -2.6723019486976862 Energy: -2.6912361570926904 Energy: -2.798048624814357 Energy: -2.5018734021137616 Energy: -2.4795257797689434 Energy: -2.6912371688212664 Energy: -2.7980485104812054 Energy: -2.6007515233902376 Energy: -2.584836739418105 Energy: -2.743894721367366 Energy: -2.407625501669321 Energy: -2.6849322915027405 Energy: -2.5848367394111955 Energy: -2.7438947222790127 Energy: -2.407626974080284 Energy: -2.6134907007870765 Energy: -2.519810931922732 Energy: -2.5546062667655307 Energy: -2.660680950953081 Energy: -2.613889958297198 Energy: -2.519811502079587 Energy: -2.758401723718479 Energy: -2.554025688278628 Energy: -2.8689045537730196 Energy: -2.8366532375638154 Energy: -2.8591844058043105 Energy: -2.554025391857723 Energy: -2.868904553835145 Energy: -2.8366383104665163 Energy: -2.586773424047967 Energy: -2.701353351821755 Energy: -2.385291689825551 Energy: -3.1645791955332334 Energy: -2.586773429473187 Energy: -2.7013527948325553 Energy: -2.3852899848320916 Energy: -2.730983706319917 Energy: -2.577272771091258 Energy: -2.712659533939324 Energy: -2.390260993849302 Energy: -2.730983706233545 Energy: -2.577272769202258 Energy: -2.7126595869584498 Energy: -2.554812821461885 Energy: -2.6629982146202447 Energy: -2.4607822859754216 Energy: -2.403567484769796 Energy: -2.554812831911685 Energy: -2.6629982147515303 Energy: -2.4607822782675353 Energy: -2.336516969873874 Energy: -2.407571509912493 Energy: -2.704742767575062 Energy: -2.382684300105564 Energy: -2.336516969663252 Energy: -2.40757150999541 Energy: -2.7051355431977178 Energy: -2.8838674244351608 Energy: -2.029008559042422 Energy: -2.2535584208579627 Energy: -2.267369528581312 Energy: -2.8835207450923956 Energy: -2.029008559076908 Energy: -2.2535584448586583 Energy: -2.347881750946781 Energy: -2.465220433180899 Energy: -2.480464943656071 Energy: -2.541437723747629 Energy: -2.3478817299884476 Energy: -2.4652204929685615 Energy: -2.4804649458558212 Energy: -2.7548630282152335 Energy: -2.7013097548217284 Energy: -2.7777347979051514 Energy: -2.6025826029152146 Energy: -2.754862902403106 Energy: -2.701309753827164 Energy: -2.7777342499775215 Energy: -2.4906328531560744 Energy: -2.6175768988311905 Energy: -2.594918629544066 Energy: -2.228553343515105 Energy: -2.490632088313739 Energy: -2.6175768987586383 Energy: -2.594918656942913 Energy: -2.6027193864049685 Energy: -2.6670931697158964 Energy: -2.6722990598853613 Energy: -2.4565706708370745 Energy: -2.6027193863427804 Energy: -2.667093196033808 Energy: -2.672299095188897 Energy: -2.691273974710479 Energy: -2.5809064059970437 Energy: -2.600747225967417 Energy: -2.4795257721094246 Energy: -2.6914606785026005 Energy: -2.580906773135451 Energy: -2.6007484461913584 Energy: -2.4970753352048063 Energy: -2.743894745305937 Energy: -2.3131996495631104 Energy: -2.684932214317149 Energy: -2.4970753372595147 Energy: -2.743894740381422 Energy: -2.313194702477236 Energy: -2.4661696643755118 Energy: -2.5198112381200506 Energy: -2.5546006203852003 Energy: -2.660680980389362 Energy: -2.4661696733783485 Energy: -2.519811028008495 Energy: -2.5546011081211355 Energy: -2.4888199171184966 Energy: -2.868904553458752 Energy: -2.822787243186024 Energy: -2.872875671171543 Energy: -2.488819971871214 Energy: -2.868904553589974 Energy: -2.836599480236208 Energy: -2.5867733875461547 Energy: -2.7013529906023637 Energy: -2.3851890271961045 Energy: -3.1645791880394865 Energy: -2.5867734068365382 Energy: -2.7013534980223497 Energy: -2.3852122296670943 Energy: -2.73098370694839 Energy: -2.577272774686212 Energy: -2.7126595569109075 Energy: -2.3902609269995625 Energy: -2.73098370662382 Energy: -2.5772727725624063 Energy: -2.7126596328222163 Energy: -2.5548127587665377 Energy: -2.591225788036684 Energy: -2.4607822883893107 Energy: -2.4035674687808277 Energy: -2.5548127706218433 Energy: -2.5912257877293254 Energy: -2.4607822809507787 Energy: -3.0799331392756355 Energy: -2.407571509884854 Energy: -2.7051383965441906 Energy: -2.3826843240303157 Energy: -3.0799332790115956 Energy: -2.4075715098158192 Energy: -2.7051417281091754 Energy: -2.765305199211424 Energy: -2.0290085590596334 Energy: -2.2535583444700698 Energy: -2.2673694658859014 Energy: -2.765304988916822 Energy: -2.0290085590838176 Energy: -2.253558320669631 Energy: -0.9353129218569443 Energy: -2.465212416016892 Energy: -2.4804649336689724 Energy: -2.5414377230569682 Energy: -1.6994388774877598 Energy: -2.4652162049768562 Energy: -2.480464934076522 Energy: -2.7548630048741045 Energy: -2.7013097501666303 Energy: -2.7777325970051683 Energy: -2.540937850704842 Energy: -2.7548630895741733 Energy: -2.701309748736941 Energy: -2.777734584730505 minimum gb energy = -3.1645791955332334 eV minimum distance = 2.24528915606675 Angstroms sigma value = 311 ======================================== theta = 32.20422750397202 ======================================== Energy: -0.7715422775560238 Energy: -0.8462069503574012 Energy: -0.9964591578001061 Energy: -1.068705414226576 Energy: -0.7715422775237101 Energy: -0.8462069503649811 Energy: -1.2178916613831168 Energy: -1.2184357142281113 Energy: -1.0466538694162741 Energy: -0.820502150084185 Energy: -0.9439169347256638 Energy: -1.2184357085266846 Energy: -1.0466537794083843 Energy: -0.8205021500885734 Energy: -1.1848779870342594 Energy: -1.2466460587472377 Energy: -0.7788638217640698 Energy: -0.8869700898982069 Energy: -1.1848779870370518 Energy: -1.2466460781443756 Energy: -0.9348196243106889 Energy: -1.129283292090659 Energy: -0.9676870358871207 Energy: -1.1178959181995742 Energy: -1.116891833654931 Energy: -1.129283302494254 Energy: -0.9676870358895143 Energy: -1.1180880012022931 Energy: -0.8993792963861335 Energy: -0.9152967516512421 Energy: -0.9695177614059081 Energy: -1.2522531877967278 Energy: -0.8993792963853356 Energy: -0.9152967513777182 Energy: -0.8462398025795017 Energy: -0.9064817726772937 Energy: -1.0792490338261556 Energy: -1.131926214242014 Energy: -1.223611204786428 Energy: -0.9064817726780916 Energy: -1.0792490338273524 Energy: -1.1319222709383294 Energy: -1.197776054218078 Energy: -1.0837047493882739 Energy: -0.898347791799031 Energy: -0.7675083344622217 Energy: -1.1977760542196734 Energy: -1.0837047493914653 Energy: -1.0991418947847642 Energy: -0.9677596874103226 Energy: -0.8429090748862252 Energy: -0.8664945119976775 Energy: -1.1578654148772645 Energy: -0.9677596874091258 Energy: -0.8429090571383188 Energy: -0.8664945106279539 Energy: -1.137624524178144 Energy: -1.136136518098377 Energy: -0.793213741164677 Energy: -1.3133537679530563 Energy: -1.1376245236669276 Energy: -1.1361365181247065 Energy: -0.7932137341357778 Energy: -0.9097237301108271 Energy: -0.9923390031357812 Energy: -0.8204288336813857 Energy: -1.1461800604986303 Energy: -0.9097237301359237 Energy: -0.9923390031365791 Energy: -0.8204288336813857 Energy: -1.1918005796157207 Energy: -1.1718125062935612 Energy: -0.9238248676855568 Energy: -1.327191751537554 Energy: -1.1918004010170655 Energy: -1.1718125113254672 Energy: -0.9238248676891472 Energy: -1.0127548550825054 Energy: -1.0798282666921355 Energy: -1.207707840711978 Energy: -0.9908221462523801 Energy: -1.0127548550709364 Energy: -1.0798282666941301 Energy: -1.2077117213158541 Energy: -0.64334424423625 Energy: -1.2152272771587258 Energy: -1.1918208805868422 Energy: -0.8468381573491457 Energy: -0.643344244223883 Energy: -1.2152272772153383 Energy: -1.1918208796437613 Energy: -1.1201678683470624 Energy: -1.1623374476148973 Energy: -1.114416557478928 Energy: -0.91750639862197 Energy: -1.1201678683626208 Energy: -1.162337447596546 Energy: -1.1144165717177703 Energy: -1.0044492655840283 Energy: -1.209182694172918 Energy: -0.97265679787864 Energy: -1.2540597858097768 Energy: -1.004449271040219 Energy: -1.2091826940604549 Energy: -0.9726567981095143 Energy: -1.091122233407265 Energy: -1.1942149098180947 Energy: -0.9089146285435327 Energy: -0.8867386256465059 Energy: -1.0911222337980397 Energy: -1.1942154943023102 Energy: -0.9089146281918173 Energy: -1.104593728207959 Energy: -1.3035506412760998 Energy: -0.7744035661093522 Energy: -0.9986507586660102 Energy: -1.1045937288587302 Energy: -1.3035502152560619 Energy: -0.7744035570778743 Energy: -0.9791574345136895 Energy: -0.8954052299070107 Energy: -0.8971911840240165 Energy: -1.068645367936173 Energy: -0.9791574345332009 Energy: -0.8954052298990319 Energy: -0.8971911832420686 Energy: -1.1583842560752347 Energy: -0.9264180890361441 Energy: -1.1145540535241072 Energy: -1.0420563145212423 Energy: -1.1583842559982767 Energy: -0.9264180890441229 Energy: -0.6576194390663929 Energy: -1.1238060032226156 Energy: -0.9115772361252877 Energy: -0.9907056308679277 Energy: -0.9770662768040956 Energy: -1.1238060032222166 Energy: -0.9115772361212984 Energy: -0.990709974240889 Energy: -1.1560602467586871 Energy: -1.117395239545432 Energy: -1.1128481256290694 Energy: -1.1734903027787786 Energy: -1.1560602516007725 Energy: -1.117395239539847 Energy: -1.1128481256035379 Energy: -0.7822998164254543 Energy: -0.9565745124776343 Energy: -1.0859709561864574 Energy: -1.3799659855341455 Energy: -0.7822998176321224 Energy: -0.9565745124760385 Energy: -1.0859709435574245 Energy: -1.14504343922313 Energy: -1.1512256662878984 Energy: -1.0564031814305752 Energy: -0.9759370779807989 Energy: -1.1450434391936088 Energy: -1.1512256662867015 Energy: -0.8535743144599462 Energy: -0.9737973210973127 Energy: -0.9995414306989847 Energy: -1.0925614581483725 Energy: -0.9526197620367541 Energy: -0.9737973210969136 Energy: -0.999541429730408 Energy: -1.092561448094498 Energy: -1.1371657956690517 Energy: -1.1727729616717826 Energy: -0.8886632902885477 Energy: -1.0262056777508635 Energy: -1.1371657954246137 Energy: -1.1727729616079527 Energy: -1.0577008694611523 Energy: -1.0004979743766402 Energy: -1.0303042662061062 Energy: -0.7476766924880961 Energy: -1.359063224828265 Energy: -1.000497970184528 Energy: -1.0303042547147254 Energy: -0.7476766924896917 Energy: -0.7660951208533824 Energy: -1.0924107494793243 Energy: -1.1812597508418952 Energy: -1.1318763001802612 Energy: -0.7660951208529836 Energy: -1.092410749431887 Energy: -0.8171170788582984 Energy: -0.8484444147654809 Energy: -0.9590384282753133 Energy: -0.8627781477330116 Energy: -0.8996087864249961 Energy: -0.8484444147666778 Energy: -0.9590384282725208 Energy: -0.8627781477218416 Energy: -1.2277819650402375 Energy: -1.2177373081393117 Energy: -1.0906715624235113 Energy: -1.0400439864191706 Energy: -1.227781965126371 Energy: -1.2177373081349236 Energy: -1.0016298637946341 Energy: -0.8108814702353366 Energy: -1.2163373935844055 Energy: -0.9690641666135099 Energy: -0.9161940712245982 Energy: -0.8108814702333418 Energy: -1.2163373956208574 Energy: -0.9809848451954991 Energy: -0.9471139857497883 Energy: -1.0212913954255745 Energy: -1.1129444845085827 Energy: -1.1680640834692275 Energy: -0.9471139857497883 Energy: -1.0212913954183938 Energy: -0.7744822499423313 Energy: -1.0959017722839262 Energy: -1.2200454912442342 Energy: -1.2580716338331006 Energy: -1.1827156324486237 Energy: -1.0959017720506583 Energy: -1.2200454922511086 Energy: -1.2580764040965384 Energy: -1.1537004512631541 Energy: -1.0555058465753446 Energy: -0.99576089818986 Energy: -0.8650210613260404 Energy: -1.1537004512599627 Energy: -1.0555058467077183 Energy: -0.8101246619806025 Energy: -1.1127037842389866 Energy: -0.6057093388147378 Energy: -0.8887425669449601 Energy: -1.331893853316941 Energy: -1.1127037842238272 Energy: -0.605709338826307 Energy: -0.8887425667671078 Energy: -0.9439730182239611 Energy: -1.1014158639724165 Energy: -0.9691313695863224 Energy: -1.1149800939513892 Energy: -0.943973018225158 Energy: -1.1014158639732146 Energy: -0.9691313701202419 Energy: -0.9371479665146764 Energy: -0.8338672490542032 Energy: -0.7342544931361296 Energy: -0.9140915714067558 Energy: -0.937147966516671 Energy: -0.8338672681136248 Energy: -0.7342544931381243 minimum gb energy = -1.3799659855341455 eV minimum distance = 2.22838953646988 Angstroms sigma value = 39 ======================================== theta = 38.21321070173819 ======================================== Energy: -0.682345717951641 Energy: -0.15870759812994553 Energy: -1.438214359214769 Energy: -0.2106240940092749 Energy: -0.6826449702162565 Energy: -0.15870759816709754 Energy: -0.390936012840954 Energy: -0.11223416039419136 Energy: -0.3639964747108283 Energy: -0.2232880926180464 Energy: -0.3661332171190646 Energy: -0.11223311956280613 Energy: -0.36399632799784803 Energy: -0.22328809262040053 Energy: -0.6769924116632712 Energy: -0.12786892059084393 Energy: -0.5921448539126636 Energy: -0.1136477975252865 Energy: -0.675741082700106 Energy: -0.12786892083605553 Energy: -0.591990922041384 Energy: -0.03959423827521303 Energy: -0.06367281414627035 Energy: -0.27447160006128457 Energy: -0.152945730797782 Energy: -0.0395885603707616 Energy: -0.0636728141448579 Energy: -0.2744729985475478 Energy: -0.26700752240088776 Energy: -0.05066173717542748 Energy: -1.4520761645023454 Energy: -0.05217117111357318 Energy: -0.26700757279488885 Energy: -0.050661733590775464 Energy: -0.8249965366258669 Energy: -0.3066484323030098 Energy: -0.9197456724124359 Energy: -1.3599140168858495 Energy: -1.3082312551343807 Energy: -0.30644917675575173 Energy: -1.0117540841394597 Energy: -1.1643953516653123 Energy: -0.24102962726368501 Energy: -0.16274214540835166 Energy: -1.6795709692355918 Energy: -1.6260805987187001 Energy: -0.24102962726227256 Energy: -0.16274214541070578 Energy: -0.2774131278198863 Energy: -0.09300482809916377 Energy: -0.41401861476674007 Energy: 0.00324984869564059 Energy: -0.41506914512422205 Energy: -0.09326774236116987 Energy: -0.4140186240975358 Energy: 0.0032498487125901085 Energy: -0.2409642332149138 Energy: -0.3009572373480231 Energy: -1.755245996222625 Energy: -1.3595545546788785 Energy: -0.24096423321303054 Energy: -0.3009741543070569 Energy: -1.7552201931055553 Energy: -0.021949570764410318 Energy: -1.7597625248460023 Energy: -1.3646324350807026 Energy: -0.13072264313085222 Energy: -0.021949350605098904 Energy: -2.12949297389724 Energy: -1.3659301084241489 Energy: -0.26850731616774287 Energy: -0.054184502229451405 Energy: -1.2496272581663534 Energy: -0.05038348811539543 Energy: -0.268507370819797 Energy: -0.054184502231334676 Energy: -1.8240996969081409 Energy: -0.20051077336308062 Energy: -1.1209313339364373 Energy: -0.2743197197844575 Energy: -0.06301954318676528 Energy: -0.20051685527433616 Energy: -1.1218107335012983 Energy: -0.27431697394049703 Energy: -0.23052987212570153 Energy: -0.11368024413829453 Energy: -1.4056852546145122 Energy: -0.1268533531385888 Energy: -0.23052996136808537 Energy: -0.11368024370959155 Energy: -1.6302113754207639 Energy: -1.184140138949671 Energy: -0.3649632689155168 Energy: -0.26558360845638507 Energy: -0.3639391390502372 Energy: -1.1698092310240693 Energy: -0.36491356410300757 Energy: -0.2655835738043351 Energy: -0.6834778391353409 Energy: -0.15870759828805545 Energy: -1.6114570164057285 Energy: -0.2106244200616895 Energy: -0.6833941068848747 Energy: -0.15870759832007122 Energy: -0.3909360130343753 Energy: -0.11223713869643648 Energy: -0.3639963471074889 Energy: -0.22328809261851723 Energy: -0.3661365043458503 Energy: -0.11223524122139034 Energy: -0.3639962810422024 Energy: -0.22328809261945887 Energy: -0.69714125628479 Energy: -0.12786892019223062 Energy: -0.5917259439903887 Energy: -0.11364780241868962 Energy: -0.6970683784524484 Energy: -0.1278689210012277 Energy: -0.32237497784826125 Energy: -0.041616997551722774 Energy: -0.06367281412178771 Energy: -0.27454232990717464 Energy: -0.15294574261998578 Energy: -0.04162193307919237 Energy: -0.06367281412367098 Energy: -0.27452136069527916 Energy: -0.26700732651474257 Energy: -0.050661733381817 Energy: -0.8248171213965245 Energy: -0.05217117110556924 Energy: -0.2670073516336298 Energy: -0.05066173237049572 Energy: -0.8261130290082268 Energy: -0.2747388947247858 Energy: -0.9601656797162387 Energy: -1.3722269911022793 Energy: -1.5435441989161407 Energy: -0.30381045305136445 Energy: -0.1301570870101413 Energy: -1.4386287239586186 Energy: -0.24102962726650992 Energy: -0.16274214540552676 Energy: -0.2774131276490643 Energy: -0.34261494033340234 Energy: -0.24102962726415583 Energy: -0.16274214541211823 Energy: -0.2774131276640877 Energy: -0.09314722772809261 Energy: -0.4140186206112424 Energy: 0.003249848606227598 Energy: -0.41506914502303854 Energy: -0.09329429198341377 Energy: -0.4140186139252992 Energy: 0.00324984857138692 Energy: -0.2409642332116181 Energy: -0.3009759722775601 Energy: -1.9562327300295135 Energy: -1.32320120926702 Energy: -0.24096423321255972 Energy: -0.3009662614162041 Energy: -1.9917671790126699 Energy: -0.02190377782058729 Energy: -2.1521093346380766 Energy: -1.399224348003804 Energy: -0.9529632641007528 Energy: -0.021906572050887023 Energy: -2.1504042896357234 Energy: -1.2670003702847938 Energy: -0.26850745870074066 Energy: -0.05418450223604288 Energy: -0.18931022730983116 Energy: -0.050383509452913526 Energy: -0.2685075015056376 Energy: -0.05418450223557206 Energy: -0.18931031281090835 Energy: -0.20050678139075453 Energy: -1.6932131222670124 Energy: -0.27432862969566046 Energy: -0.06301954309593984 Energy: -0.20050596613970179 Energy: -1.4166655779688737 Energy: -0.27431723373232036 Energy: -0.23052975717046967 Energy: -0.11368024221114281 Energy: -1.5222512837218667 Energy: -0.12685335318519997 Energy: -0.23052976533277583 Energy: -0.11368024184172035 Energy: -0.666734294896455 Energy: -1.1877672918067366 Energy: -0.36502295261969886 Energy: -0.2655834162423788 Energy: -0.36393920442281913 Energy: -1.201701017487758 Energy: -0.364908604220492 Energy: -0.26558345415151846 Energy: -0.6822058779869091 Energy: -0.15870759812476654 Energy: -0.3909360123378614 Energy: -0.21062360715613346 Energy: -0.6815526604831476 Energy: -0.15870759811393767 Energy: -0.3909360134800279 Energy: -0.11223644482251438 Energy: -0.36399631829386336 Energy: -0.22328809262087138 Energy: -0.3661336967732403 Energy: -0.11223753698765741 Energy: -0.36399622780855756 Energy: -0.22328809261992968 minimum gb energy = -2.1521093346380766 eV minimum distance = 2.27956364396031 Angstroms sigma value = 21 ======================================== theta = 46.82644889274107 ======================================== Energy: -0.5082911118912729 Energy: -0.6941174063365555 Energy: -1.1350524835209947 Energy: -0.8147426428199817 Energy: -0.5082911118907012 Energy: -0.6941174063325547 Energy: -0.7944593623084499 Energy: -0.5245977301711028 Energy: -0.8845094613893828 Energy: -0.5959655756878419 Energy: -0.6549697202466626 Energy: -0.5245977301699597 Energy: -0.8845094613396577 Energy: -0.5959655756878419 Energy: -0.637624969579157 Energy: -0.9574662867744919 Energy: -0.9200622779610405 Energy: -0.6721172128445414 Energy: -0.637624969579157 Energy: -0.9574662867739203 Energy: -0.9200622779604689 Energy: -0.6492266386399531 Energy: -0.7702961963609481 Energy: -0.7053731230273244 Energy: -0.7445953270253909 Energy: -0.6492266386405247 Energy: -0.7702961963603766 Energy: -0.7053731230273244 Energy: -1.030106233114486 Energy: -0.782565873664352 Energy: -0.8749979504216349 Energy: -0.9293553830518271 Energy: -1.0301062331407516 Energy: -0.7825658736649236 Energy: -0.8079913873668958 Energy: -0.6501159654509069 Energy: -0.7949541732639268 Energy: -0.6658146654116766 Energy: -0.7273612332048232 Energy: -0.6501159654520499 Energy: -0.7949541732622121 Energy: -0.6658146653985308 Energy: -0.5819578327847357 Energy: -0.7288387932754798 Energy: -0.6435541817323039 Energy: -0.7864540783585068 Energy: -0.5819578327853072 Energy: -0.7288387932783376 Energy: -0.6435541817317325 Energy: -0.573217341538604 Energy: -0.7114720352353775 Energy: -1.0582857309631066 Energy: -0.7342705124402618 Energy: -0.5732173414974783 Energy: -0.7114720352205431 Energy: -1.0582857309568192 Energy: -0.599009699664984 Energy: -1.0579989203147817 Energy: -0.723559131583258 Energy: -0.8128011965666042 Energy: -0.5990096996638409 Energy: -1.057991724024515 Energy: -0.7235591315838295 Energy: -1.0589693932172468 Energy: -0.7903269679734969 Energy: -0.7604511858283859 Energy: -0.7339758411363587 Energy: -1.058969393230964 Energy: -0.7903269679729252 Energy: -0.7604511858289574 Energy: -0.6698658135062732 Energy: -0.906340992712993 Energy: -0.8322892898682619 Energy: -0.9320129249799505 Energy: -0.6698658135062732 Energy: -0.9063409927147076 Energy: -0.7734998361584209 Energy: -0.9650118044791388 Energy: -0.8528120871156067 Energy: -0.7556418430798337 Energy: -0.8059385041975622 Energy: -0.9650118044677077 Energy: -0.8528120871167498 Energy: -0.7556418430821199 Energy: -0.9065644602885924 Energy: -1.0725865786374835 Energy: -1.303515736116671 Energy: -0.7088469136301858 Energy: -0.9065644602885924 Energy: -1.0725865790065514 Energy: -0.7077941009768596 Energy: -0.5223368749874896 Energy: -0.8735072984600948 Energy: -0.8019624180105023 Energy: -0.9749405264276544 Energy: -0.5223368749869182 Energy: -0.8735072984595232 Energy: -0.8019624180190758 Energy: -0.678407071971104 Energy: -0.8898331203113513 Energy: -0.9907000083506439 Energy: -0.6978173785418215 Energy: -0.6784070719716756 Energy: -0.8898331203107798 Energy: -0.9907000083500722 Energy: -1.1045620735940203 Energy: -0.8076509044576521 Energy: -0.6466548469665943 Energy: -0.4983060322283829 Energy: -1.1045620736351462 Energy: -0.8076509044565091 Energy: -0.6466548469677373 Energy: -0.7033556391637884 Energy: -0.9848768813669205 Energy: -0.581372934379691 Energy: -0.7032205989462161 Energy: -0.7033556391643339 Energy: -0.9848768813657773 Energy: -0.5813729343791194 Energy: -0.8788662968715639 Energy: -0.5496557242914332 Energy: -0.6896212920563185 Energy: -0.7627158801045316 Energy: -0.8788663751596728 Energy: -0.549655724289147 Energy: -0.68962129205689 Energy: -0.581148494539495 Energy: -1.1513125719726354 Energy: -0.5795611786294087 Energy: -1.0598545361319618 Energy: -0.5811484945389235 Energy: -1.1513125719726354 Energy: -0.5795611786231216 Energy: -0.7518148174710382 Energy: -0.5965698168652187 Energy: -0.7680183237796665 Energy: -0.5964410545098363 Energy: -0.751814817473896 Energy: -0.5965698168640756 Energy: -0.7680183237802382 Energy: -0.5808841369189656 Energy: -0.7956963661880316 Energy: -0.5798803204893285 Energy: -1.1519801334397994 Energy: -0.5808841369183939 Energy: -0.7956963661891748 Energy: -0.5798803204899 Energy: -0.8943065346171315 Energy: -0.7649952083537207 Energy: -0.6833861830642736 Energy: -0.6644649024604623 Energy: -0.89430653461656 Energy: -0.7649952083531492 Energy: -0.6833861830642736 Energy: -0.7039799258877673 Energy: -0.7026764884931161 Energy: -0.5106744417439788 Energy: -0.9810441838648719 Energy: -0.7039799258877673 Energy: -0.7026764884931161 Energy: -0.5106744417428357 Energy: -1.1061826648678548 Energy: -0.4980241939194352 Energy: -0.7017460122819311 Energy: -0.7331677745130244 Energy: -1.1061826642142834 Energy: -0.4980241939188636 Energy: -0.7017460122819311 Energy: -0.6785170429398881 Energy: -0.7020326827354184 Energy: -0.7792997428544217 Energy: -0.8884574072022692 Energy: -0.6785170429410313 Energy: -0.7020326827377047 Energy: -0.7792997428584226 minimum gb energy = -1.303515736116671 eV minimum distance = 2.33384414664421 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: -3.654875124289777 Energy: -3.864998958173723 Energy: -3.01063928188913 Energy: -3.94974859324221 Energy: -3.654967044005548 Energy: -3.858742530538044 Energy: -3.939604344662354 Energy: -3.9498251450556796 Energy: -3.5930356698544648 Energy: -3.9895295872928966 Energy: -3.836934123173443 Energy: -3.949519748563799 Energy: -3.5934812686200943 Energy: -3.9882188795156925 Energy: -3.8778568559582918 Energy: -3.955311603827806 Energy: -3.654416127019755 Energy: -3.865152055792104 Energy: -3.878289603690524 Energy: -3.6974370773816267 Energy: -3.7043704389100194 Energy: -3.894029984742484 Energy: -3.650845918697261 Energy: -3.257689961420155 Energy: -3.8285186968766696 Energy: -3.893663786797253 Energy: -3.610470749201029 Energy: -3.2579484569205586 Energy: -3.2478917212620426 Energy: -4.207841859759122 Energy: -3.7368139382754113 Energy: -3.8725480982903253 Energy: -3.247891721223765 Energy: -4.207839972400025 Energy: -3.7368139140401633 Energy: -3.9928866172830215 Energy: -3.6314941176184825 Energy: -3.6324177198012473 Energy: -3.779674049641806 Energy: -3.9989723585122117 Energy: -3.631467123780589 Energy: -3.632923898341854 Energy: -4.45568145723039 Energy: -3.697959542595228 Energy: -3.994212631890536 Energy: -3.7414035408457362 Energy: -4.453811345314863 Energy: -3.697963837406015 Energy: -3.875349363732356 Energy: -3.095785205929153 Energy: -4.090746904110877 Energy: -3.647114735908677 Energy: -3.986685575241566 Energy: -3.095785197183307 Energy: -4.090743968216113 Energy: -3.6469579406921215 Energy: -3.5642740013786542 Energy: -3.6246510950192627 Energy: -3.622454035777703 Energy: -3.6016948939760107 Energy: -3.564546210655513 Energy: -3.6246507738333507 Energy: -3.6224511491983375 Energy: -3.763283438464036 Energy: -4.403208654270678 Energy: -3.302485192855684 Energy: -3.9624221231377805 Energy: -3.763281734206599 Energy: -4.403208725487348 Energy: -3.302488310050602 Energy: -3.773932985643097 Energy: -3.381065346101369 Energy: -3.587426567157499 Energy: -4.219335530377674 Energy: -3.7739329858567583 Energy: -3.381224021710293 Energy: -3.5874563833120567 Energy: -3.584346542405935 Energy: -4.433088657562182 Energy: -3.825789629386936 Energy: -3.5366437987363573 Energy: -3.5843466523237213 Energy: -4.443594098589409 Energy: -3.833511386588667 Energy: -3.7458769104360616 Energy: -3.638740000759717 Energy: -3.4208256827248404 Energy: -4.308896553722008 Energy: -3.745871841415312 Energy: -3.6387154539194744 Energy: -3.421333207048375 Energy: -3.5939201695936056 Energy: -3.8678447373279172 Energy: -3.4104857986602917 Energy: -3.6843214552577086 Energy: -3.5939199923395035 Energy: -3.8678471254258593 Energy: -3.410075739127339 Energy: -3.764676037224271 Energy: -3.509317981522317 Energy: -3.5625233463817074 Energy: -4.088520724281466 Energy: -3.7646760183806656 Energy: -3.5093197351333156 Energy: -3.56252946061895 Energy: -3.8924191016832377 Energy: -4.452461199400845 Energy: -3.600240059214704 Energy: -3.6711118501623585 Energy: -3.8924190443362265 Energy: -4.451923241493915 Energy: -3.5881076742514044 Energy: -3.8789818259232036 Energy: -3.5094621914948188 Energy: -3.350725558793112 Energy: -3.952585711985541 Energy: -3.8789844863284935 Energy: -3.5094622054250837 Energy: -3.4285344266747617 Energy: -4.125964176919357 Energy: -3.6865425399021388 Energy: -3.4380431786964656 Energy: -3.6298941135172313 Energy: -4.1259641170343935 Energy: -3.6865423810133984 Energy: -3.4415103541945453 Energy: -3.6948791671002836 Energy: -3.7955589448108897 Energy: -3.5481200334223937 Energy: -4.025217292284494 Energy: -3.6948791654199917 Energy: -3.795559306196448 Energy: -3.549010431944189 Energy: -3.7965492989872573 Energy: -3.901019203173257 Energy: -4.358542181860519 Energy: -4.035265248073895 Energy: -3.7965492108783527 Energy: -3.9010409131065624 Energy: -4.345934185468007 Energy: -3.430260838411024 Energy: -3.9560660770999148 Energy: -3.29140078817668 Energy: -3.85058112955247 Energy: -3.430258667948535 Energy: -3.9560647650664857 Energy: -3.2913636575918406 Energy: -3.9497371017281795 Energy: -3.299768188802031 Energy: -3.4850243764866438 Energy: -3.8310615132744372 Energy: -3.949745216223415 Energy: -3.2997681889741663 Energy: -3.485024376068949 Energy: -3.533025231093707 Energy: -3.6762907124266486 Energy: -3.6368811122212126 Energy: -3.5819670181517713 Energy: -3.5358612139130803 Energy: -3.676288978835728 Energy: -3.6377503214507168 Energy: -3.6020424440247107 Energy: -3.986772868701878 Energy: -3.502398138861903 Energy: -3.7351587285458097 Energy: -3.6020207154869217 Energy: -3.987042201544921 Energy: -3.5023981366809798 Energy: -4.212643300988824 Energy: -3.652637308382299 Energy: -3.724493016815813 Energy: -4.404680807412265 Energy: -4.21294637755128 Energy: -3.6526322124384834 Energy: -3.7364650363307725 Energy: -3.311792335722619 Energy: -3.7139516647266393 Energy: -3.5510683539030667 Energy: -3.439679856184861 Energy: -3.3117702765994435 Energy: -3.7140003763987828 Energy: -3.551068357368858 Energy: -4.165247798550533 Energy: -3.5210804229723482 Energy: -3.602574080869198 Energy: -3.435945671887016 Energy: -4.165777101087476 Energy: -3.5223700458462415 Energy: -3.602674537756866 Energy: -3.1386676462941367 Energy: -4.1564052800441615 Energy: -3.53021589888156 Energy: -3.661788865152515 Energy: -3.1388745535292033 Energy: -4.0672391331938 Energy: -3.5302159005459024 Energy: -3.628289936788843 Energy: -3.6060380397748997 Energy: -3.623039417073914 Energy: -3.7004397759367533 Energy: -3.632184905169525 Energy: -3.6053200398593854 Energy: -3.623680912135051 Energy: -3.362252260941588 Energy: -3.5013847686683177 Energy: -3.6284960863681763 Energy: -3.8179657721574447 Energy: -3.362252267490621 Energy: -3.5013872989859376 Energy: -3.6284960908574995 Energy: -4.326027767196552 Energy: -3.5471339623448785 Energy: -3.3437670890759934 Energy: -3.76502665481054 Energy: -4.325906535843347 Energy: -3.5470886123910836 Energy: -3.3437661983609344 Energy: -3.8117278685807414 Energy: -4.022299206223084 Energy: -3.3334977211329706 Energy: -3.7422208570052717 Energy: -3.811371191710526 Energy: -4.02229930992335 Energy: -3.3336039633495393 Energy: -3.542574950016353 Energy: -3.485974899310612 Energy: -3.9158122372129656 Energy: -3.81936753539932 Energy: -3.66163106886164 Energy: -3.485975007286598 Energy: -3.915828895967981 Energy: -3.3526507616597856 Energy: -4.179342798700937 Energy: -3.841238538202545 Energy: -3.575383926887342 Energy: -3.352650750831901 Energy: -4.155967983559967 Energy: -3.8415482276335307 Energy: -3.676696476229792 Energy: -3.9062086776319043 Energy: -3.5625292510692788 Energy: -3.6345243288542592 Energy: -3.6766971282944394 Energy: -3.9062091024767294 Energy: -3.5625292567096127 Energy: -3.0243289458839238 Energy: -3.495272515790577 Energy: -3.795684670306393 Energy: -3.8841180583876582 Energy: -3.0243290742626514 Energy: -3.495272515755546 Energy: -3.795644131056756 Energy: -3.815315339601602 Energy: -3.9306282013505514 Energy: -3.6262299274666487 Energy: -3.854094725727441 Energy: -3.815315008850402 Energy: -3.9313049867879144 Energy: -3.575774622896268 Energy: -4.166619361869473 Energy: -3.6339327260622443 Energy: -4.294219196283819 Energy: -3.465537471323348 Energy: -4.1721974194623135 Energy: -3.633932726422522 Energy: -4.293903853237668 Energy: -3.6697831548632127 Energy: -4.005532748102314 Energy: -3.7769907567385976 Energy: -3.784978441976599 Energy: -3.669789951687874 Energy: -4.005494314720896 Energy: -3.7756291539232767 Energy: -3.519990334424416 Energy: -3.866450598908742 Energy: -3.488574785665874 Energy: -4.035031245373079 Energy: -3.5203114317187647 Energy: -3.8802065376266466 Energy: -3.488573028687854 Energy: -3.679563712571728 Energy: -3.959212499635098 Energy: -3.551241548619016 Energy: -3.185743814179966 Energy: -3.6755332548675166 Energy: -3.959282009214106 Energy: -3.5612126957586163 Energy: -4.047810155629516 Energy: -3.8747238437794405 Energy: -3.3089058287170885 Energy: -3.7673219458930753 Energy: -4.047810564238865 Energy: -3.8738317124510764 Energy: -3.3093661709034463 Energy: -4.141351105306701 Energy: -3.72303568169529 Energy: -3.6163349637595825 Energy: -3.7623108122201003 Energy: -4.141376508548136 Energy: -3.7232037271809633 Energy: -3.61629032102382 Energy: -3.624342324936969 Energy: -3.9724457395330552 Energy: -3.205710051487479 Energy: -3.5902359414632454 Energy: -3.6242339149457283 Energy: -4.003771209733853 Energy: -3.2057055222829183 Energy: -3.920042209575277 Energy: -3.7459757356077312 Energy: -3.589806059304293 Energy: -4.114481746058413 Energy: -3.9202781532899307 Energy: -3.745975923259263 Energy: -3.4615473950018845 minimum gb energy = -4.45568145723039 eV minimum distance = 2.2029024104325 Angstroms sigma value = 365 ======================================== theta = 59.99999999999999 ======================================== Energy: -0.6181625631077088 Energy: -0.7746016166432446 Energy: -1.6378218869095422 Energy: -0.7746016166439637 Energy: -0.6181625631069896 Energy: -0.7746016166432446 Energy: -0.652506132668942 Energy: -0.6181625631077088 Energy: -0.7746016166418062 Energy: -0.7458909218240849 Energy: -0.7746016166432446 Energy: -0.6181625631077088 Energy: -0.7746016166432446 Energy: -0.8385551645280668 Energy: -0.6181625631062705 Energy: -0.7746016166461214 Energy: -1.0643002490893503 Energy: -0.7746016166439637 Energy: -0.6181625631077088 Energy: -0.774601616644683 Energy: -0.6525061326782914 Energy: -0.6181625631077088 Energy: -0.7746016166425255 Energy: -1.9754143143667642 Energy: -0.7746016166418062 Energy: -0.6181625631062705 Energy: -0.7746016166425255 Energy: -0.8385551645467657 Energy: -0.6181625631077088 Energy: -0.7746016166425255 Energy: -0.748659354011118 Energy: -0.774601616644683 Energy: -0.6181625631077088 Energy: -0.7746016166439637 Energy: -0.6525061326667844 Energy: -0.6181625631077088 Energy: -0.7746016166454021 Energy: -1.0643002492094225 Energy: -0.7746016166439637 Energy: -0.6181625631077088 Energy: -0.7746016166439637 Energy: -0.6525061326782914 Energy: -0.6181625631069896 Energy: -0.7746016166439637 Energy: -1.5171594726764452 Energy: -0.7746016166432446 Energy: -0.6181625631062705 Energy: -0.7746016166432446 Energy: -0.652506132676853 Energy: -0.6181625631077088 Energy: -0.7746016166418062 Energy: -0.7452871620799122 Energy: -0.7746016166439637 Energy: -0.6181625631069896 Energy: -0.7746016166439637 Energy: -0.8520619795914876 Energy: -0.6181625631062705 Energy: -0.7746016166461214 Energy: -0.6525061326754146 Energy: -0.774601616644683 Energy: -0.6181625631069896 Energy: -0.7746016166439637 Energy: -0.6525061326725379 Energy: -0.6181625631077088 Energy: -0.7746016166425255 Energy: -1.5171607758268737 Energy: -0.7746016166425255 Energy: -0.6181625631055513 Energy: -0.7746016166425255 Energy: -0.8520619795023407 Energy: -0.6181625631077088 Energy: -0.7746016166425255 Energy: -0.8153351220209943 Energy: -0.7746016166439637 Energy: -0.6181625631069896 Energy: -0.774601616644683 Energy: -0.8385551646560498 Energy: -0.6181625631077088 Energy: -0.7746016166454021 Energy: -0.6525061326797298 Energy: -0.7746016166432446 Energy: -0.6181625631077088 Energy: -0.7746016166439637 Energy: -0.6525061326725379 Energy: -0.6181625631077088 Energy: -0.7746016166439637 Energy: -0.6525061326754146 Energy: -0.7746016166432446 Energy: -0.6181625631062705 Energy: -0.7746016166439637 Energy: -0.6525061326718188 Energy: -0.6181625631069896 Energy: -0.7746016166425255 Energy: -2.5047331669590402 Energy: -0.7746016166439637 Energy: -0.6181625631077088 Energy: -0.7746016166439637 Energy: -0.8763868600375736 Energy: -0.6181625631069896 Energy: -0.7746016166461214 Energy: -0.8385551646819078 Energy: -0.7746016166439637 Energy: -0.6181625631069896 Energy: -0.7746016166439637 Energy: -0.6525061326746954 Energy: -0.6181625631069896 Energy: -0.7746016166432446 Energy: -0.6525061326732571 Energy: -0.7746016166432446 Energy: -0.6181625631062705 Energy: -0.7746016166432446 Energy: -0.6525061326639076 Energy: -0.6181625631077088 Energy: -0.7746016166425255 Energy: -0.8520619795440211 Energy: -0.7746016166439637 Energy: -0.6181625631069896 Energy: -0.774601616644683 Energy: -0.8959846315104454 Energy: -0.618162563108428 Energy: -0.7746016166454021 Energy: -0.8385551646287206 Energy: -0.7746016166432446 Energy: -0.6181625631069896 Energy: -0.7746016166432446 Energy: -0.6525061326811681 Energy: -0.6181625631069896 Energy: -0.7746016166439637 Energy: -0.6525061326862024 Energy: -0.7746016166432446 Energy: -0.6181625631069896 Energy: -0.7746016166432446 Energy: -0.8385551644914209 Energy: -0.6181625631069896 Energy: -0.7746016166425255 Energy: -0.838555164701326 Energy: -0.774601616644683 Energy: -0.6181625631091472 Energy: -0.7746016166439637 Energy: -0.8959846565393473 minimum gb energy = -2.5047331669590402 eV minimum distance = 2.3416730233929 Angstroms sigma value = 23