Model name: model_name=EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 a1: a1=[-1, 1, 0] a2: a2=[0, 0, 1] a3: a3=[1, 1, 0] Species: species=Fe Lattice type: short_name=bcc Lattice constant (meters) and cohesive energy (J): a=2.866965785622597 cohesive_energy=4.00485122546085 mass=55.845 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: 0.0122879656551077 Energy: 0.012570246058708066 Energy: -0.25043984358399807 Energy: 0.012570246059206674 Energy: 0.0122879656551077 Energy: 0.012570246059677583 Energy: 0.012570246059206674 Energy: -1.569793668545428 Energy: 0.012570246058708066 Energy: -2.227605524879989 Energy: 0.012570246059206674 Energy: -1.945035885540391 Energy: -0.2504398435844967 Energy: 0.012570246059206674 Energy: 0.0122879656551077 Energy: 0.012570246059677583 Energy: -0.2504398435844967 Energy: 0.012570246059206674 Energy: 0.012570246059206674 Energy: -2.228188193906578 Energy: 0.012570246059677583 Energy: -2.2276551219475946 Energy: 0.012570246059206674 Energy: -2.223180679341347 Energy: 0.0122879656551077 Energy: 0.012570246059206674 Energy: -0.2504398435844967 Energy: 0.012570246059206674 Energy: 0.0122879656551077 Energy: 0.012570246059206674 Energy: 0.012570246059206674 Energy: -2.231777448453189 Energy: 0.012570246058708066 Energy: -2.2299706239604475 Energy: 0.012570246058708066 Energy: -2.0241621825359863 minimum gb energy = -2.231777448453189 eV minimum distance = 2.37326152668638 Angstroms sigma value = 1 ======================================== theta = 20.049975724151484 ======================================== Energy: -0.2798202737165503 Energy: -1.8311831479999587 Energy: -1.136488129835596 Energy: -1.8311826433582585 Energy: -0.27982232195624734 Energy: -1.8311833894985436 Energy: -0.9664971215237729 Energy: -1.566091874644243 Energy: -1.0670924309149157 Energy: -1.5660918746430426 Energy: -0.9664971215213723 Energy: -1.5660918746430426 Energy: -1.2581410504419668 Energy: -2.069948934314836 Energy: -0.9135112877313043 Energy: -2.069948934314836 Energy: -1.2581410642466713 Energy: -2.0699489343136355 Energy: -1.1057666507593271 Energy: -1.7904484361335775 Energy: -0.8687560370687353 Energy: -1.7904484361383786 Energy: -1.1057666507593271 Energy: -1.7904484361323776 Energy: -1.0483043226468838 Energy: -1.8300940378814579 Energy: -1.7833105605635438 Energy: -1.8300940378898591 Energy: -1.048304322648084 Energy: -1.8300940378862585 Energy: -0.9668720809763948 Energy: -2.098672797391361 Energy: -1.1377030916229476 Energy: -2.0986727973877604 Energy: -0.9668720715756967 Energy: -2.098672797391361 Energy: -0.9484550959806991 Energy: -2.0899681141408983 Energy: -1.080169712692211 Energy: -2.0899681141396984 Energy: -0.9484550960335082 Energy: -2.0899681141408983 Energy: -1.0929690522474003 Energy: -1.7213528410405892 Energy: -0.8040874509998365 Energy: -1.7213528410417895 Energy: -1.0929690522702042 Energy: -1.7213528410405892 Energy: -1.0239834655540492 Energy: -2.091767073332315 Energy: -0.8901029356008783 Energy: -2.091767073332315 Energy: -1.0426779163841269 Energy: -2.091767073333515 Energy: -0.9033177989358161 Energy: -2.0870708101267175 Energy: -1.172583837765383 Energy: -2.087070810127918 Energy: -0.9033329775847421 Energy: -2.087070810127918 Energy: -1.1674867148553083 Energy: -1.2877792371967787 Energy: -1.047093146716547 Energy: -1.287779237197979 Energy: -1.1674867055650295 Energy: -1.2877792371967787 Energy: -0.960048169452257 Energy: -1.7491751114319167 Energy: -0.9717031011549532 Energy: -1.7491751116262961 Energy: -0.9600481694642591 Energy: -1.7491751113671599 Energy: -1.0758133735098074 Energy: -1.287779237197979 Energy: -1.1456160185714306 Energy: -1.2877792371967787 Energy: -1.0758133771532081 Energy: -1.2877792371991792 Energy: -1.1793543774053552 Energy: -2.087153793344826 Energy: -0.9193544172753794 Energy: -2.087153793344826 Energy: -1.1793543772242328 Energy: -2.087153793342426 Energy: -0.8791216523358456 Energy: -2.095052814090156 Energy: -1.0950226162696635 Energy: -2.095052814090156 Energy: -0.8791143637392048 Energy: -2.095052814090156 Energy: -0.9141316418474902 Energy: -1.7315760554212678 Energy: -1.0918806739174574 Energy: -1.7315760554212678 Energy: -0.9141366100229207 Energy: -1.7315760554200677 Energy: -1.0715935618991765 Energy: -2.089504048787966 Energy: -0.9667726795694678 Energy: -2.089504048787966 Energy: -1.0715935618523682 Energy: -2.089504048787966 Energy: -1.1216799705766287 Energy: -2.0922231644767577 Energy: -0.9406726380945514 Energy: -2.0922231644743574 Energy: -1.1216799593896367 Energy: -2.0922231644743574 Energy: -1.0253790246938186 Energy: -1.6930984754159173 Energy: -1.0517333062651968 Energy: -1.6930984754159173 Energy: -1.0253790246470103 Energy: -1.6930984754183176 Energy: -0.8737133238844395 Energy: -1.7914446933214871 Energy: -1.1526713713366692 Energy: -1.7914446930396013 Energy: -0.8737132114806969 Energy: -1.7914446933934995 Energy: -0.9280230884329714 Energy: -2.0707928795126844 Energy: -1.2059043725853327 Energy: -2.0707928795126844 Energy: -0.928025035039609 Energy: -2.0707928795114845 Energy: -1.049575341938423 Energy: -1.5563116057196709 Energy: -0.9701043404611456 Energy: -1.5563116057184705 Energy: -1.0495753419300218 Energy: -1.5563116057184705 Energy: -1.171205570383123 Energy: -1.8311828919649227 Energy: -0.27982315346314834 Energy: -1.8311827904110227 Energy: -1.1734871987897786 Energy: -1.831181092337891 minimum gb energy = -2.098672797391361 eV minimum distance = 2.29702572978608 Angstroms sigma value = 33 ======================================== theta = 22.84350731792459 ======================================== Energy: -0.7915092950563553 Energy: -1.207016184827315 Energy: -1.1028882537444191 Energy: -1.207016184827315 Energy: -0.791509292547276 Energy: -1.207016184827315 Energy: -1.0784405024281751 Energy: -1.602967302578419 Energy: -1.5012798000384187 Energy: -1.6029673025791016 Energy: -1.0784405008457651 Energy: -1.6029673025777362 Energy: -1.0399823817037779 Energy: -1.1060566644307819 Energy: -1.0240467043948311 Energy: -1.1060566644314644 Energy: -1.0399823817037779 Energy: -1.1060566644307819 Energy: -1.4138811175585262 Energy: -1.440003449675916 Energy: -1.384379668864221 Energy: -1.4400034496765985 Energy: -1.4138811175803405 Energy: -1.4400034496779637 Energy: -1.186692075673503 Energy: -1.3822913609117764 Energy: -1.2372200052178517 Energy: -1.3822913609117764 Energy: -1.1866920759266824 Energy: -1.3822913609117764 Energy: -1.1758336528835842 Energy: -1.409285318052825 Energy: -1.1525018300766023 Energy: -1.4092853180535077 Energy: -1.1758327485332307 Energy: -1.409285318052142 Energy: -1.1541776479659336 Energy: -1.3107536728537001 Energy: -1.1842677338484584 Energy: -1.3107536728537001 Energy: -1.1541776479666164 Energy: -1.3107536728537001 Energy: -1.2249446499324017 Energy: -1.420052870516529 Energy: -1.2200996554685974 Energy: -1.420052870516529 Energy: -1.2249446499330845 Energy: -1.4200528705172115 Energy: -1.3779228026221353 Energy: -1.4265000348395154 Energy: -1.1544967991008448 Energy: -1.4265000348388326 Energy: -1.3779228137352484 Energy: -1.4265000348381496 Energy: -0.8194736967743207 Energy: -1.1882722917894009 Energy: -1.0786244627462633 Energy: -1.1882722917900836 Energy: -0.8194736967749723 Energy: -1.1882722917894009 Energy: -1.1241527262530755 Energy: -1.1041357931972284 Energy: -1.4174909480706652 Energy: -1.104135793195863 Energy: 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Energy: -1.0073449676935031 Energy: -1.3087145494789452 Energy: -1.2811094699109629 Energy: -1.3933498927795516 Energy: -1.4143641555104451 Energy: -1.393349892782965 Energy: -1.2811094668573262 Energy: -1.3933498927815997 Energy: -1.3573151473539689 Energy: -1.404251065378204 Energy: -0.9966241244002546 Energy: -1.4042510653775213 Energy: -1.3573151473491902 Energy: -1.404251065378204 Energy: -1.1031018208722074 Energy: -1.1583362884164585 Energy: -1.2030380011918154 Energy: -1.158336288415776 Energy: -1.1031018291234531 Energy: -1.1583362884164585 Energy: -1.1433431358953012 Energy: -1.1793833360005623 Energy: -1.1609079003422123 Energy: -1.1793833359998793 Energy: -1.1443775458175154 Energy: -1.1793833359991968 Energy: -1.3726172380650246 Energy: -1.4047821800127565 Energy: -0.9883797017210527 Energy: -1.404782180013439 Energy: -1.3726171514733663 Energy: -1.404782180013439 Energy: -1.299775516842061 Energy: -1.440447443256591 Energy: -1.3780672454219463 Energy: -1.440447443258639 Energy: -1.299775966815223 Energy: -1.4404474432572736 Energy: -1.0061750675625827 Energy: -1.34842250784006 Energy: -1.1672303891782434 Energy: -1.34842250784006 Energy: -1.0061750675612173 Energy: -1.34842250784006 Energy: -1.0937998173892298 Energy: -1.4362789565243 Energy: -1.4340793290175602 Energy: -1.4362789565236174 Energy: -1.0937998174124408 Energy: -1.4362789565243 Energy: -0.7778008906755309 Energy: -1.1858086456036225 Energy: -1.0921836869354167 Energy: -1.185808645604305 Energy: -0.7778008906762135 Energy: -1.1858086456036225 Energy: -1.433841465005879 Energy: -1.5550776627515188 Energy: -0.9794363620543864 Energy: -1.5550776627037624 Energy: -1.4338412091791553 Energy: -1.5550776627201464 Energy: -1.2037931940613378 Energy: -1.3006665919380278 Energy: -1.0375960295778857 Energy: -1.3006665919373452 Energy: -1.2037931940599724 Energy: -1.3006665919387106 Energy: -1.3244521683098707 Energy: -1.409993023053383 Energy: -1.4360059386965214 Energy: -1.409993023053383 Energy: -1.3244521683146493 Energy: -1.409993023053383 Energy: -1.4274745200104095 Energy: -1.4015054853852222 Energy: -1.0164668678934154 Energy: -1.4015054853872702 Energy: -1.4274745200097267 Energy: -1.4015054853859048 Energy: -0.9339412781329319 Energy: -1.3859217965257753 Energy: -1.1562091099573346 Energy: -1.3859217965244097 Energy: -0.933941260726982 Energy: -1.3859217965244097 Energy: -1.0182457184307165 Energy: -1.2860094900219305 Energy: -1.354029007673649 Energy: -1.286009490020596 Energy: -1.0182457184307165 Energy: -1.286009490021248 Energy: -1.3152529646675093 Energy: -1.1918353457853406 Energy: -0.7413442928273845 Energy: -1.191835345784658 Energy: -1.3152529646654614 Energy: -1.191835345784658 Energy: -1.3115205782285517 Energy: -1.2068731738170186 Energy: -1.2013025181420653 Energy: -1.2068731738279415 Energy: -1.3115205592756602 Energy: -1.2068731738347684 Energy: -0.9481464475101407 Energy: -1.314219981854886 Energy: -1.1312120052509655 Energy: -1.3142199818542344 Energy: -0.9481464475101407 Energy: -1.3142199818535516 minimum gb energy = -1.6029673025791016 eV minimum distance = 2.30534742149183 Angstroms sigma value = 51 ======================================== theta = 26.525352016609688 ======================================== Energy: -0.8109685976817597 Energy: -0.5761411769440629 Energy: -1.5805660285829446 Energy: -0.5761411769424811 Energy: -0.8109685976928318 Energy: -0.5761411769472262 Energy: -1.4990426933720082 Energy: -0.9127742860114972 Energy: -1.3798078692055809 Energy: -0.9127742860114972 Energy: -1.4864306260453766 Energy: -0.9127742860114972 Energy: -1.3397994637479254 Energy: -0.5751861110752472 Energy: -1.2932623936305014 Energy: -0.5751861110973917 Energy: -1.3397994637574158 Energy: -0.5751861114468143 Energy: -1.4955715584824705 Energy: -0.8150000831607792 Energy: -1.3917760636024745 Energy: -0.8150000831607792 Energy: -1.4955715590358305 Energy: -0.8150000831607792 Energy: -1.3897101635609739 Energy: -0.8838706828391859 Energy: 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Energy: -1.3758738859522521 Energy: -0.5636033018049468 Energy: -0.889081265815704 Energy: -0.5636033018176007 Energy: -0.918454519934795 Energy: -0.8353280027829646 Energy: -1.37193010516903 Energy: -0.8353280027829646 Energy: -0.9184545191332081 Energy: -0.8353280027829646 minimum gb energy = -1.5805660285829446 eV minimum distance = 2.28389739901301 Angstroms sigma value = 19 ======================================== theta = 31.586338096527925 ======================================== Energy: 0.16444405369547427 Energy: -0.4584454310130262 Energy: -1.2324681837332894 Energy: -0.4584454310130262 Energy: 0.16444405369547427 Energy: -0.4584454310130262 Energy: -0.9481596698252869 Energy: -0.7295451786565945 Energy: -0.493032818085946 Energy: -0.7295451786575329 Energy: -0.9456990517313384 Energy: -0.7295451786565945 Energy: -0.26578479233024066 Energy: -0.4799537530066518 Energy: -0.3205751950129866 Energy: -0.4799537530066518 Energy: -0.26578479232836416 Energy: -0.47995375300759 Energy: -0.9151607452437807 Energy: -0.7884174504316989 Energy: -0.47651169898374995 Energy: -0.788417450432637 Energy: -0.9151607457539526 Energy: -0.788417450432637 Energy: -0.5979225658863629 Energy: -0.6141162189674038 Energy: -0.5066068861725587 Energy: -0.6141162189598978 Energy: -0.5979225658882394 Energy: -0.6141162189786413 Energy: -0.5229053985751574 Energy: -0.6011425014371254 Energy: -0.6179234947052376 Energy: -0.6011425014399402 Energy: -0.5229053986192337 Energy: -0.6011425014436719 Energy: -0.45985968491933255 Energy: -0.7886807223564258 Energy: -0.497484105104775 Energy: -0.7886807223564258 Energy: -0.45985968492590024 Energy: -0.7886807223564258 Energy: -0.27971844040750016 Energy: -0.4782867938249176 Energy: -0.2919866510598498 Energy: -0.4782867938249176 Energy: -0.2797184404065619 Energy: -0.47828679382585587 Energy: -0.4335253688344884 Energy: -0.7285540291159457 Energy: -0.5724359557731522 Energy: -0.7285540291168839 Energy: -0.43352536875478004 Energy: 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Energy: -0.6011425014333724 Energy: -0.6095312815447645 Energy: -0.7886807223564258 Energy: -0.45985968494278867 Energy: -0.7886807223564258 Energy: -0.6094005917442578 Energy: -0.7886807223564258 Energy: -0.29198665121365835 Energy: -0.4782867938249176 Energy: -0.27971844040750016 Energy: -0.47828679382585587 Energy: -0.29198665115550837 Energy: -0.4782867938249176 Energy: -0.5881924656448196 Energy: -0.7285540291168839 Energy: -0.4335253686985065 Energy: -0.7285540291159457 Energy: -0.5881022323749288 Energy: -0.7285540291159457 Energy: 0.16444405369265955 Energy: -0.4584454310130262 Energy: -0.6209979524715307 Energy: -0.4584454310130262 Energy: 0.16444405369453602 Energy: -0.4584454310130262 Energy: -0.2739015101547721 Energy: -0.7295451786575329 Energy: -0.49303280529580296 Energy: -0.7295451786565945 Energy: -0.27390151018479597 Energy: -0.7295451786575329 Energy: -0.26578479233211716 Energy: -0.47995375300759 Energy: -0.32057519557194736 Energy: -0.47995375300759 Energy: 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Energy: -1.5454734239721373 Energy: -0.9038485262850063 Energy: -1.5454734239714578 Energy: -0.40197610813972007 Energy: -1.545473423971902 Energy: -1.0977056011106465 Energy: -1.6065445166403187 Energy: -1.0927182354926945 Energy: -1.6065567992135992 Energy: -1.0977056011094977 Energy: -1.6065383479034476 Energy: 0.3925584836749074 Energy: -0.7849319384348638 Energy: 0.3926574598925649 Energy: -0.7849319384357778 Energy: 0.39255848367673557 Energy: -0.7849319384348638 Energy: -0.7743791665359232 Energy: -1.6096489460600834 Energy: -1.0963016056733275 Energy: -1.6096483073025312 Energy: -0.7743743122447557 Energy: -1.609649361922223 Energy: -1.0909641945569124 Energy: -1.5454859803506031 Energy: -0.45293976863258806 Energy: -1.5454859803510472 Energy: -1.0909641945670194 Energy: -1.5454859803510472 minimum gb energy = -2.2008710090737575 eV minimum distance = 2.27662329100933 Angstroms sigma value = 9 ======================================== theta = 44.00342734889962 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Energy: -1.4027819182928558 Energy: -1.342901021465713 Energy: -1.0053912446272897 Energy: -1.8169366904441948 Energy: -1.2044534018940525 Energy: -1.8169366904448407 Energy: -1.005391244628552 Energy: -1.8169366904448407 Energy: -1.466570116202509 Energy: -1.5406481462864168 Energy: -1.232281284006877 Energy: -1.5406481462877084 Energy: -1.4665701161921771 Energy: -1.5406481462877084 Energy: -0.9116700612132002 Energy: -1.5144769929458575 Energy: -1.3522720592372464 Energy: -1.5144769931827289 Energy: -0.9116700612125546 Energy: -1.5144769924101231 Energy: -1.1237534578895179 Energy: -1.456585176293101 Energy: -1.2420661506415143 Energy: -1.4565851762937467 Energy: -1.123753457890809 Energy: -1.456585176293101 Energy: -1.00564585457213 Energy: -1.5431995402613465 Energy: -1.314268958606194 Energy: -1.5431995402600551 Energy: -1.005645849873829 Energy: -1.543199540260701 Energy: -1.0422992858874698 Energy: -1.5360522090074653 Energy: -1.6377938508924632 Energy: -1.5360522090074653 Energy: -1.0422992868188703 Energy: -1.5360522090074653 Energy: -1.3518789998045433 Energy: -1.338139675710012 Energy: -1.3009832639802603 Energy: -1.3381396757106578 Energy: -1.3518789998264693 Energy: -1.3381396757106578 Energy: -0.9603364172097363 Energy: -1.9859773724310072 Energy: -1.2443984697042048 Energy: -1.9859773724303615 Energy: -0.9603364172084446 Energy: -1.9859773724290701 Energy: -1.353517484869825 Energy: -1.3065688310230306 Energy: -0.8974597642646168 Energy: -1.3065688310230306 Energy: -1.353517484860139 Energy: -1.3065688310230306 Energy: -1.0276634177113013 Energy: -1.7935243511152203 Energy: -1.283279392213445 Energy: -1.7935243511152203 Energy: -1.0276634177106554 Energy: -1.7935243511152203 Energy: -1.353035381799069 Energy: -1.3355173917140215 Energy: -1.377704466249412 Energy: -1.3355173917140215 Energy: -1.3530353817977776 Energy: -1.335517391713376 Energy: -1.184800270813607 Energy: -1.5169584645361966 Energy: -1.6747147202896553 Energy: -1.5169584645355507 Energy: -1.1848002193911504 Energy: -1.5169584645361966 Energy: -0.9072782985219768 Energy: -1.5424265402211503 Energy: -1.344436119840009 Energy: -1.5424265402211503 Energy: -0.9072782985219768 Energy: -1.5424265402217963 minimum gb energy = -2.3661938925856565 eV minimum distance = 2.25813616326202 Angstroms sigma value = 57 ======================================== theta = 50.47880364135782 ======================================== Energy: -0.4463425412791274 Energy: -0.6963758297529531 Energy: -1.275375003648197 Energy: -0.696375829785292 Energy: -0.4463425412761875 Energy: -0.6963758297426634 Energy: -0.6656693387015089 Energy: -1.281033574931155 Energy: -0.9829654169129053 Energy: -1.281033574929685 Energy: -0.6656567071711689 Energy: -1.281033574932625 Energy: -0.6454623710533642 Energy: -1.0814918047119064 Energy: -0.9431368289243428 Energy: -1.0814918043945305 Energy: -0.6454623135788209 Energy: -1.0814918049411184 Energy: -0.8960503477750634 Energy: -1.1464803473306409 Energy: 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Energy: -0.9682669674428147 Energy: -1.1855983654379267 Energy: -0.5177140913201059 Energy: -1.1855983655128608 Energy: -0.630557232998879 Energy: -1.281033574931155 Energy: -1.4324725215234653 Energy: -1.281033574929685 Energy: -0.6305621927046497 Energy: -1.281033574931155 Energy: -0.44634254127177764 Energy: -0.6963758297617727 Energy: -1.0682464182128246 Energy: -0.6963758296971283 Energy: -0.44634254126295797 Energy: -0.6963758298117176 Energy: -0.6656689906658924 Energy: -1.281033574929685 Energy: -0.982965416939331 Energy: -1.2810335749282151 Energy: -0.6655482084075544 Energy: -1.2810335749355646 Energy: -0.645462512798051 Energy: -1.0814918046149231 Energy: -0.9431368289243428 Energy: -1.0814918043445858 Energy: -0.6454624980580521 Energy: -1.0814918046972068 Energy: -0.9292448352597296 Energy: -1.1464803473658864 Energy: -1.5131603375557816 Energy: -1.146480347379116 Energy: -0.898291310079336 Energy: -1.146480347299772 Energy: -0.6946259003054016 Energy: -0.7571733430095275 Energy: -0.955008899751371 Energy: -0.7571733430080575 Energy: -0.6752224883645845 Energy: -0.7571733430095275 Energy: -0.7816463371235063 Energy: -1.1785826069139516 Energy: -0.6196822453322954 Energy: -1.1785826069124816 Energy: -0.7816463351752201 Energy: -1.1785826069139516 Energy: -0.7974410538455271 Energy: -1.1438122454205943 Energy: -0.6542732847156643 Energy: -1.1438122452046118 Energy: -0.7973150531203596 Energy: -1.1438122455469768 Energy: -0.6758743062290234 Energy: -0.7661565458036611 Energy: -0.8423768014304198 Energy: -0.7661565451454238 Energy: -0.6755920236576615 Energy: -0.7661565459667589 minimum gb energy = -1.5132387598392456 eV minimum distance = 2.30560482433053 Angstroms sigma value = 11 ======================================== theta = 55.8767054592047 ======================================== Energy: -0.9035070833863221 Energy: -2.079487015664864 Energy: -2.0946661570549905 Energy: -2.07948701566271 Energy: -0.9035070835703518 Energy: -2.0794870156616336 Energy: 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-0.8541132895513507 Energy: -0.4872910067891888 minimum gb energy = -2.0658583584153867 eV minimum distance = 2.27572198311599 Angstroms sigma value = 57 ======================================== theta = 86.6277133165661 ======================================== Energy: -2.095666608060048 Energy: -0.34151621515981834 Energy: -2.006858990965142 Energy: -0.3415067483980835 Energy: -2.1480790409836135 Energy: -0.3415149652099224 Energy: -0.6879495196448545 Energy: -1.1679792495802315 Energy: -2.1495272443854456 Energy: -1.1679792495837786 Energy: -0.6879495196366044 Energy: -1.167979249603853 Energy: -1.8321139822798969 Energy: -0.43753539441336825 Energy: -2.0513235183409764 Energy: -0.437621598111105 Energy: -1.848890087472337 Energy: -0.4375791680547078 Energy: -0.9547677245171509 Energy: -1.1481529671391157 Energy: -2.0656588659193917 Energy: -1.148359559770412 Energy: -0.9556538215294018 Energy: -1.148114027962032 Energy: -1.8848540654287793 Energy: -1.0518982987360805 Energy: 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Energy: -0.587981275387986 Energy: -1.2828654042933365 Energy: -0.5879812754668569 Energy: -0.7891445250595225 Energy: -0.5879812754117342 Energy: -0.6859925003406351 Energy: -0.879043645844035 Energy: -0.19194500143309348 Energy: -0.8790436458379064 Energy: -0.6859925003406351 Energy: -0.8790436464964182 Energy: -0.7830416368577201 Energy: -1.2663094044120375 Energy: -0.9382464705949927 Energy: -1.2663094044112715 Energy: -0.7830416368546557 Energy: -1.2663094044112715 Energy: -0.5044715768281652 Energy: -0.6348805195636461 Energy: -1.125301647864018 Energy: -0.6348805195559853 Energy: -0.5044715768159079 Energy: -0.6348805195736051 Energy: -0.9092681860518416 Energy: -0.8184288606215513 Energy: -1.7062254996443826 Energy: -0.8184288606330077 Energy: -0.9092681860686603 Energy: -0.8184288606169549 Energy: -0.8066292247416978 Energy: -1.4454957093710348 Energy: -0.8398011565004033 Energy: -1.445495709371801 Energy: -0.8066292297113348 Energy: -1.4454957093457543 Energy: 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Energy: -0.8634602563851737 Energy: -1.309930757537225 Energy: -0.7788174372349009 Energy: -0.8750113251715963 Energy: -0.7788174372349009 Energy: -1.309930757537225 Energy: -0.7788174372349009 Energy: -0.5524951574280113 Energy: -0.785186140839973 Energy: -0.7469952565219997 Energy: -0.7857226193428477 Energy: -0.5524951574272453 Energy: -0.7861545034291926 Energy: -0.544332564612824 Energy: -0.7616142664235086 Energy: -1.309318946548417 Energy: -0.76161426641738 Energy: -0.544332564612824 Energy: -0.761614266428105 Energy: -0.4190078765838523 Energy: -0.8901516786172614 Energy: -1.4423890356121791 Energy: -0.8901516726920148 Energy: -0.4190078765800219 Energy: -0.8901516800668158 Energy: -0.5340088084441461 Energy: -0.5443080720767904 Energy: -0.8757969692631571 Energy: -0.5443353499261998 Energy: -0.5340088085283796 Energy: -0.5443753933130988 Energy: -1.3440334302296648 Energy: -0.7595545831718639 Energy: -0.7963704404986296 Energy: -0.7595545824566627 Energy: -1.3440334302334953 Energy: -0.7595545816074677 Energy: -1.317804750694015 Energy: -1.2128828969412673 Energy: -0.9360946829323272 Energy: -1.212871043053997 Energy: -1.317804750684056 Energy: -1.2128542732719367 Energy: -0.7178105752607324 Energy: -1.2828599493813324 Energy: -0.19888333694837837 Energy: -1.2949391696829728 Energy: -0.7178105752614636 Energy: -1.310547519189444 Energy: -1.3620987156454403 Energy: -1.2005484815099667 Energy: -0.662237368840111 Energy: -1.200548439448132 Energy: -1.362098715646206 Energy: -1.2005484547345096 Energy: -0.3966501658132842 Energy: -0.9727417852305233 Energy: -0.6853353719979309 Energy: -0.9854046376558653 Energy: -0.3966501658132842 Energy: -0.9818279778026783 minimum gb energy = -2.1805092382222786 eV minimum distance = 2.24962142284372 Angstroms sigma value = 81 ======================================== theta = 109.47122063449069 ======================================== Energy: -0.1960177080842268 Energy: -0.4100975964943212 Energy: -1.6493621156003793 Energy: 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-2.01866653012533 Energy: -1.9803657539187696 Energy: -2.2342868319647082 Energy: -1.9456445092162966 Energy: -0.788498566586384 Energy: -3.4640718218686715 Energy: -2.4933867239413643 Energy: -3.41935448614376 Energy: -0.7884985665924752 Energy: -3.5102342220252596 Energy: -2.4971506111557495 Energy: -1.9562194020571566 Energy: -2.0844071731545295 Energy: -1.76653891169996 Energy: -2.6141020360507903 Energy: -1.8295787610349556 Energy: -2.028240278231373 Energy: -1.3926573081513616 Energy: -1.7960131845474996 Energy: -1.3926488354622506 Energy: -1.9570964996991098 Energy: -1.3926472942405275 Energy: -2.6045644188981623 Energy: -1.447405724964645 Energy: -0.8516010079182678 Energy: -1.4474058299069037 Energy: -2.501231820991891 Energy: -1.4474057696034237 minimum gb energy = -3.597102243279255 eV minimum distance = 2.28511256314499 Angstroms sigma value = 41 ======================================== theta = 129.5211963586422 ======================================== Energy: 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Energy: -0.016400940140185588 Energy: 0.0038510265401054808 Energy: -1.8291396195725613 Energy: 0.003851026364669434 Energy: -0.016400940140185588 Energy: 0.0038510263760450766 Energy: -0.07690351077040407 Energy: -1.006434112448025 Energy: -0.6972880070895684 Energy: -0.45643566254214446 Energy: -0.07690351077040407 Energy: -1.0064345398149985 Energy: -2.1485145879626093 Energy: -0.7606606946189627 Energy: -0.7846708089232657 Energy: -0.7684396005884192 Energy: -2.480425075247847 Energy: -0.7612908933638735 Energy: -0.9627183707678663 Energy: -2.0210728411962715 Energy: -0.9857635167238438 Energy: -1.0384501183154748 Energy: -0.9626980795158139 Energy: -0.18246605279241582 Energy: -0.778945572349505 Energy: -0.76265656607189 Energy: -2.276201335487368 Energy: -0.7626564567729063 Energy: -0.7723063674177716 Energy: -0.7626566592815048 Energy: -0.7524341396648913 Energy: -0.999193623111757 Energy: -0.16094167598402467 Energy: -0.9992136935290507 Energy: -0.7524341396291393 Energy: 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-0.1609425365461788 Energy: -0.9991978370450751 Energy: -0.016400940140185588 Energy: 0.0038510255134906707 Energy: -2.2072121274747936 Energy: 0.0038510254988648445 Energy: -0.016400940140185588 Energy: 0.003851025835111111 Energy: -0.07690351077040407 Energy: -1.0064351427650153 Energy: -0.6972880070863182 Energy: -1.0064351523991504 Energy: -0.07690351076877897 Energy: -1.0064342602251197 Energy: -2.1934356859363806 Energy: -0.7599328027778525 Energy: -0.7893417454532159 Energy: -0.7606182090481157 Energy: -2.252015507279712 Energy: -0.7607012246217808 Energy: -0.9627126379849725 Energy: -0.18246605279241582 Energy: -0.9857628184801428 Energy: -0.18246605279404093 Energy: -0.9715151712771071 Energy: -0.18246605279241582 Energy: -0.7594720738877024 Energy: -0.7626553942235497 Energy: -2.112300946655514 Energy: -0.7626561688224104 Energy: -0.7810127076612654 Energy: -0.7626545977249518 minimum gb energy = -2.480425075247847 eV minimum distance = 2.30634327082721 Angstroms sigma value = 9 ======================================== theta = 148.41366190347208 ======================================== Energy: -2.886852408851459 Energy: -2.6868910826275645 Energy: -2.0241520039322127 Energy: -3.0286245264195575 Energy: -2.8206564246161827 Energy: -2.8133092440146714 Energy: -2.5593662511049575 Energy: -3.365066518454705 Energy: -3.771846769462408 Energy: -2.870504199163784 Energy: -2.5282888277041136 Energy: -2.927534662040249 Energy: -0.7293276580247716 Energy: -4.015581378273357 Energy: -2.9915162949863814 Energy: -3.897943385071108 Energy: -0.7293276574703763 Energy: -3.9924389911632785 Energy: -0.7079752237593705 Energy: -2.3979399989120775 Energy: -3.011496428706811 Energy: -2.2412736782697835 Energy: -0.7079752237593705 Energy: -2.8435698246102357 Energy: -1.6123462414013736 Energy: -0.7168514701429615 Energy: -0.7584938380906595 Energy: -0.7168514697464048 Energy: -1.6123452487879562 Energy: -0.7168514699944412 Energy: -1.004747290664625 Energy: -2.892434646410276 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-1.758992181809836 Energy: -1.370389329056345 Energy: -2.183448172209094 Energy: -1.2712667565257592 Energy: -1.665919502724671 Energy: -1.40803004947385 minimum gb energy = -2.81166051591991 eV minimum distance = 2.29867601394728 Angstroms sigma value = 101 ======================================== theta = 159.95002427584853 ======================================== Energy: -1.3049495062110945 Energy: -1.0141938074112784 Energy: -2.046411413297661 Energy: -1.036516005200733 Energy: -1.1957201958428545 Energy: -1.224913881269588 Energy: -1.3340889411129573 Energy: -1.2973894651677016 Energy: -1.212470730771571 Energy: -1.2763429517774734 Energy: -1.4606543774422283 Energy: -1.1604281269576815 Energy: -0.6347515040935068 Energy: -1.0130643070460827 Energy: -1.235273979987031 Energy: -0.9071374579375459 Energy: -0.6347515123865036 Energy: -1.0122463732280724 Energy: -0.9617401530176745 Energy: -1.1525694702241571 Energy: -0.9842409173562628 Energy: -1.0168141135618536 Energy: 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Energy: -1.4609285199394142 Energy: -1.141631127347077 Energy: -1.2158481647014001 Energy: -1.391868235665597 Energy: -0.9702522665610656 Energy: -1.3842678250429334 Energy: -1.2384170261460812 Energy: -1.301547901824695 Energy: -1.5132130735139975 Energy: -1.247311657357998 Energy: -1.7641802775008995 Energy: -1.37583525015898 Energy: -1.3870893280829921 Energy: -1.3177234843887333 Energy: -1.2030957099317863 Energy: -0.9179694288248014 Energy: -0.696435638162479 Energy: -0.9262425554844506 Energy: -1.2490252177543433 Energy: -0.8483594663713702 Energy: -1.1312666873947446 Energy: -1.235272831866699 Energy: -1.269603574262037 Energy: -1.220729301954866 Energy: -1.131266686334362 Energy: -1.1784698008644192 Energy: -1.1415259212143058 Energy: -1.2774883210967982 Energy: -1.247079852978237 Energy: -1.097304912680519 Energy: -1.298979736965122 Energy: -1.1949542637035067 Energy: -0.6961799319667509 Energy: -1.1841808606981112 Energy: -0.6258308568326253 Energy: -1.1024951642944227 Energy: -0.7778239971878969 Energy: -1.085961241557892 Energy: -1.4011112896851912 Energy: -1.1024197589462503 Energy: -1.1069616462741696 Energy: -1.0830771387148947 Energy: -1.4295007475397625 Energy: -1.0581098874513433 Energy: -1.4370892223763727 Energy: -1.1133291569247905 Energy: -0.7492343872042472 Energy: -1.1142618445708237 Energy: -1.4370868211639138 Energy: -1.09691578423534 Energy: -1.0217691764396315 Energy: -1.0759105476835689 Energy: -0.80477029452803 Energy: -1.1111928470417551 Energy: -1.1553105835564843 Energy: -1.1349413794329093 Energy: -1.4357181946968078 Energy: -1.1338669830032844 Energy: -1.3740835632831068 Energy: -1.2404277445341292 Energy: -1.3779787194354929 Energy: -1.2188070678463565 Energy: -0.7642106572490278 Energy: -1.0994701346588185 Energy: -1.4979356698823627 Energy: -1.0907638247310152 Energy: -0.7869097789918493 Energy: -1.1597189175098797 Energy: -1.6611913877078053 Energy: -1.1634637167068071 Energy: -0.9521246979811667 Energy: 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Energy: -1.425121049847607 Energy: -1.5381254651080902 Energy: -1.2935571819409106 Energy: -0.7638751649946286 Energy: -0.9551193371601582 Energy: -1.17404315847279 Energy: -0.8937218619213535 Energy: -0.6661795348869575 Energy: -0.9754579596509318 Energy: -1.3835717196885606 Energy: -1.1545766566392084 Energy: -1.3217003126641786 Energy: -1.1838530743787308 Energy: -1.3501074141205844 Energy: -1.337702859362073 Energy: -1.131884325054824 Energy: -0.9851939058673856 Energy: -0.6721597411086973 Energy: -1.1546840823188655 Energy: -1.2011914149281395 Energy: -1.0420011936698825 Energy: -0.7207595059595826 Energy: -1.2551208937778562 Energy: -1.3388779419327683 Energy: -1.277660180962044 Energy: -0.7207650135497762 Energy: -1.172845384182759 Energy: -1.4139037490752457 Energy: -0.9941656625915751 Energy: -0.9106902267846909 Energy: -1.0215851654867394 Energy: -1.5703559650270398 Energy: -0.9925771943794919 minimum gb energy = -2.046411413297661 eV minimum distance = 2.29825860900377 Angstroms sigma value = 33 ======================================== theta = 180.0 ======================================== Energy: 0.01390431831350941 Energy: -4.863713881266557 Energy: -3.5360933027931467 Energy: -4.835992340425196 Energy: 0.01390431831350941 Energy: -4.881250023293704 Energy: 0.014209847205943715 Energy: 0.07246085516518758 Energy: 0.014209847205943715 Energy: 0.07246085516726382 Energy: 0.014209847205943715 Energy: 0.07246085516655869 Energy: -2.114798533292036 Energy: -4.853155595683235 Energy: 0.01390431831350941 Energy: -4.839430500694916 Energy: -2.1147985331948833 Energy: -4.874024719488881 Energy: 0.014209847205943715 Energy: 0.07246085516655869 Energy: 0.014209847205943715 Energy: 0.07246085516726382 Energy: 0.014209847205943715 Energy: 0.07246085516655869 minimum gb energy = -4.881250023293704 eV minimum distance = 2.37626936818558 Angstroms sigma value = 1