Model name: model_name=MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000 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=3.611098557710648 cohesive_energy=4.242432836367695 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: 0.020127269412851135 Energy: 0.472765821651932 Energy: 0.6951579750458956 Energy: 0.4727984002081058 Energy: 0.020127269415331734 Energy: 0.47276582165267333 Energy: 0.6951579750458956 Energy: 0.48709138266911045 Energy: 0.020710166947938636 Energy: 0.24329042598619385 Energy: 0.02100612181225599 Energy: 0.48709138266911045 Energy: 0.02071016695044775 Energy: 0.24329042598619385 Energy: 0.020127269412851135 Energy: 0.47276582165218867 Energy: 0.6951579750458956 Energy: 0.4727984002081058 Energy: 0.020127269415331734 Energy: 0.47276582165292996 Energy: 0.6951579750458956 Energy: 0.48709138267161955 Energy: 0.020710166947938636 Energy: 0.24329042598619385 Energy: 0.02100612181225599 Energy: 0.48709138266911045 Energy: 0.02071016695044775 Energy: 0.24329042598619385 Energy: 0.020127269412851135 Energy: 0.4727658216524453 Energy: 0.6951579750458956 Energy: 0.4727984002081058 Energy: 0.020127269415331734 Energy: 0.47276582165267333 Energy: 0.6951579750458956 Energy: 0.48709138266911045 Energy: 0.02071016695044775 Energy: 0.24329042598619385 Energy: 0.02100612181225599 Energy: 0.48709138266911045 Energy: 0.02071016695044775 Energy: 0.24329042598619385 minimum gb energy = 0.020127269412851135 eV minimum distance = 2.52963429548995 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: 0.9041764555972394 Energy: 0.8800607721715548 Energy: 0.8816896318059716 Energy: 0.8926264067069347 Energy: 0.9041764555941739 Energy: 0.8800607721715548 Energy: 0.8816896318090371 Energy: 0.8595929068101552 Energy: 0.8741823959805639 Energy: 0.8911115288958517 Energy: 0.9351176047769197 Energy: 0.8595929068070899 Energy: 0.8741823959805639 Energy: 0.8911115288958517 Energy: 0.9015123389669822 Energy: 0.535438978061754 Energy: 0.8564828750528107 Energy: 0.5987658958973007 Energy: 0.9015123389700476 Energy: 0.5354389780648194 Energy: 0.8564828750558762 Energy: 1.0107804168144305 Energy: 0.8107066624842745 Energy: 0.8685894879299509 Energy: 0.9168617977270254 Energy: 1.0107804168144305 Energy: 0.8107066624873398 Energy: 0.8685894879268856 Energy: 0.9795266920032716 Energy: 0.8690821439473213 Energy: 0.8929717861098058 Energy: 0.8485333444443862 Energy: 0.9795266920032716 Energy: 0.8690821439503866 Energy: 0.8929717861128711 Energy: 0.9758824829069789 Energy: 0.900043389621133 Energy: 0.8660698939243937 Energy: 0.8933023981959637 Energy: 0.9758824829069789 Energy: 0.9000433896241985 Energy: 0.8660698939243937 Energy: 0.9329203186120875 Energy: 0.8395443317071379 Energy: 0.8009144172283439 Energy: 0.8614169164080117 Energy: 0.932920318609022 Energy: 0.8395443317071379 Energy: 0.8009144172344747 Energy: 0.932303403880275 Energy: 0.8769303799560432 Energy: 0.8466384542648421 Energy: 0.8918464006962221 Energy: 0.9323034038864056 Energy: 0.8769303799499125 Energy: 0.8466384542679075 Energy: 0.8936724612070416 Energy: 0.9397144393545173 Energy: 0.8342393841050272 Energy: 0.6604585064307609 Energy: 0.8936724612039763 Energy: 0.9397144393514519 Energy: 0.8342393841080925 Energy: 0.9719989983447512 Energy: 0.8335469192845701 Energy: 0.8806658276315927 Energy: 0.9153961175397081 Energy: 0.9719989983447512 Energy: 0.8335469192845701 Energy: 0.8806658276315927 Energy: 0.9484638358554054 Energy: 0.9239206455335337 Energy: 0.8723360310880613 Energy: 0.913431253059597 Energy: 0.9484638358523401 Energy: 0.9239206455304684 Energy: 0.8723360310911268 Energy: 0.9305482213474763 Energy: 0.9098894009253631 Energy: 0.8771544699407912 Energy: 0.8516148285520627 Energy: 0.9305482213413454 Energy: 0.9098894009222978 Energy: 0.8771544699438567 Energy: 0.9657156171806439 Energy: 0.9597846832899676 Energy: 0.8883636388671788 Energy: 0.5973328341914301 Energy: 0.9657156171837092 Energy: 0.9597846832930329 Energy: 0.8883636388641135 Energy: 0.8637237294928805 Energy: 0.9259722173919537 Energy: 0.9316635110432769 Energy: 0.9247621752166312 Energy: 0.8637237294928805 Energy: 0.9259722173950191 Energy: 0.9316635110463424 Energy: 0.9575499605250706 Energy: 0.9584301141329442 Energy: 0.9043252575936356 Energy: 0.9500671201125548 Energy: 0.9575499605281359 Energy: 0.958430114139075 Energy: 0.9043252575936356 Energy: 0.9726852090033059 Energy: 0.8556604122771715 Energy: 0.9061022083920669 Energy: 0.8907432242115904 Energy: 0.9726852090033059 Energy: 0.8556604122771715 Energy: 0.9061022083920669 Energy: 0.9228537010059908 Energy: 0.9082399595432203 Energy: 0.8911837891318398 Energy: 0.9992075538088224 Energy: 0.9228537010029256 Energy: 0.9082399595432203 Energy: 0.8911837891318398 Energy: 0.8752518907630903 Energy: 0.8779294208373347 Energy: 0.8918632958361205 Energy: 0.589888448637784 Energy: 0.8752518907661556 Energy: 0.8779294208465309 Energy: 0.8918632958422512 Energy: 0.991367848649435 Energy: 0.9088691759258958 Energy: 0.8755621599926963 Energy: 0.9385397211066779 Energy: 0.9913678486525004 Energy: 0.9088691759228303 Energy: 0.8755621599957616 Energy: 1.0035662864001607 Energy: 0.48858553801768034 Energy: 0.8385132158284274 Energy: 0.8842867427120656 Energy: 1.0035662864001607 Energy: 0.48858553801768034 Energy: 0.8385132158314929 Energy: 0.9127305395582189 Energy: 0.8738605582677986 Energy: 0.807760692705468 Energy: 0.8669348215198522 Energy: 0.9127305395582189 Energy: 0.8738605582677986 Energy: 0.8077606927024026 Energy: 0.9323290610539035 Energy: 0.8557802356214467 Energy: 0.8545240945813821 Energy: 0.892098047918239 Energy: 0.9323290610539035 Energy: 0.8557802356214467 Energy: 0.8545240945783167 Energy: 0.9380127538596639 Energy: 0.8773225673949435 Energy: 0.861471114576118 Energy: 0.8690973583238824 Energy: 0.9380127538535332 Energy: 0.8773225673949435 Energy: 0.8614711145822488 Energy: 0.9387950968758125 Energy: 0.908764896671717 Energy: 0.8632057628807869 Energy: 0.8570089133441855 Energy: 0.938795096878878 Energy: 0.908764896671717 Energy: 0.8632057628838522 Energy: 0.980425562949572 Energy: 0.8708147885655181 Energy: 0.8910784443083739 Energy: 0.8766984107226484 Energy: 0.9804255629465066 Energy: 0.8708147885685834 Energy: 0.8910784443083739 Energy: 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0.8527842974887229 Energy: 0.9010029496360041 Energy: 1.0016345898454893 Energy: 0.8614808885518799 Energy: 0.8527842974795268 Energy: 0.9818622923011334 Energy: 0.8828234180842929 Energy: 0.8532539315431432 Energy: 0.897485999416265 Energy: 0.9818622923041989 Energy: 0.8828234180812276 Energy: 0.8532539315431432 Energy: 0.9554640484584775 Energy: 0.8552268220793986 Energy: 0.9570394070727032 Energy: 0.8777453261551728 Energy: 0.9554640484615429 Energy: 0.8552268220824639 Energy: 0.9570394070788338 Energy: 0.9596571261742852 Energy: 0.9065818004309831 Energy: 0.8427537389252129 Energy: 0.8863754566584616 Energy: 0.9596571261742852 Energy: 0.906581800437114 Energy: 0.8427537389221474 Energy: 0.9638039642465382 Energy: 0.6461588240278074 Energy: 0.8358838429845196 Energy: 0.871882201590914 Energy: 0.9638039642465382 Energy: 0.6461588240247422 Energy: 0.8358838429845196 Energy: 0.9928689213571139 Energy: 0.8070533979472554 Energy: 0.8343304918155795 Energy: 0.9108917758423943 Energy: 0.9928689213601235 Energy: 0.8070533979472554 Energy: 0.8343304918155795 Energy: 0.9526794699422775 Energy: 0.9337099295736753 Energy: 0.9062928082734035 Energy: 0.9119751170156953 Energy: 0.952679469939212 Energy: 0.9337099295736753 Energy: 0.9062928082734035 Energy: 0.9062768538067044 Energy: 0.6002416509437496 Energy: 0.9261107874221438 Energy: 0.894241993612027 Energy: 0.9062768538067044 Energy: 0.6002416509437496 Energy: 0.9261107874252091 Energy: 0.9584447215057253 Energy: 0.9634821584860424 Energy: 0.8175011054041191 Energy: 0.541854134078633 Energy: 0.95844472150266 Energy: 0.9634821584860424 Energy: 0.8175011054041191 Energy: 0.9730072906650448 Energy: 0.8731078270929734 Energy: 0.8862191150289809 Energy: 0.906657009418143 Energy: 0.9730072906619793 Energy: 0.8731078270929734 Energy: 0.8862191150228501 Energy: 0.9338071116526653 Energy: 0.936040467140879 Energy: 0.8867630107892668 Energy: 0.9294314038830279 Energy: 0.9338071116496001 Energy: 0.9360404671378135 Energy: 0.8867630107892668 Energy: 0.9591266511307089 Energy: 0.9171976834698962 Energy: 0.9098177216666854 Energy: 0.8939675959560873 Energy: 0.9591266511307089 Energy: 0.917197683476027 Energy: 0.9098177216666854 Energy: 0.9519524508581872 Energy: 0.5896725130632806 Energy: 0.8387906825625022 Energy: 0.9708274657182889 Energy: 0.9519524508581872 Energy: 0.5896725130571498 Energy: 0.8387906825655677 Energy: 0.8865563321865854 Energy: 0.9085638794278323 Energy: 0.8595115317540521 Energy: 0.8901839635301178 Energy: 0.88655633218352 Energy: 0.9085638794308977 Energy: 0.8595115317540521 Energy: 0.9352585855694531 Energy: 0.9119585372190042 Energy: 0.8720043107529561 Energy: 0.9074519894507249 Energy: 0.9352585855725183 Energy: 0.9119585372190042 Energy: 0.8720043107529561 Energy: 0.9888716452966699 Energy: 0.8514932665090164 Energy: 0.840477946489948 Energy: 0.8993018996405254 Energy: 0.9888716452997353 Energy: 0.8514932665090164 Energy: 0.840477946489948 Energy: 0.9353915335166674 Energy: 0.8786497946582256 Energy: 0.8195863215026288 Energy: 0.8975191172166027 Energy: 0.935391533522798 Energy: 0.8786497946551602 Energy: 0.8195863215026288 minimum gb energy = 0.48858553801768034 eV minimum distance = 2.2728736276486 Angstroms sigma value = 401 ======================================== theta = 27.79577249602797 ======================================== Energy: 0.8901928096161279 Energy: 0.9776152197367491 Energy: 0.903257931160825 Energy: 0.9845732525504501 Energy: 0.8901928096230869 Energy: 0.9776152197367491 Energy: 0.9032579311643045 Energy: 0.9297266264005364 Energy: 0.8458654237840465 Energy: 0.8238266100253806 Energy: 1.0124450175187905 Energy: 0.9297266264005364 Energy: 0.8458654237770875 Energy: 0.8238266100253806 Energy: 1.0006488170921122 Energy: 0.6953868307848534 Energy: 0.8331711699528231 Energy: 0.857158887720318 Energy: 1.0006488170921122 Energy: 0.695386830788333 Energy: 0.8331711699528231 Energy: 1.0427133621236748 Energy: 0.7499630829623397 Energy: 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0.96054683000669 Energy: 0.9079190674824503 Energy: 0.9728295245408027 Energy: 0.6848930122059467 Energy: 0.9605468300101694 Energy: 0.9079190674790341 Energy: 0.9728295245408027 Energy: 1.042399868985681 Energy: 0.8942589442238028 Energy: 0.9722540887182737 Energy: 0.7162023499239538 Energy: 1.042399868985681 Energy: 0.8942589442203234 Energy: 0.9722540887182737 Energy: 0.9993403984501914 Energy: 0.8795928881847035 Energy: 0.9038825506030929 Energy: 0.8626789834742873 Energy: 0.999340398446712 Energy: 0.8795928881847035 Energy: 0.9038825506030929 Energy: 0.9772947292738833 Energy: 0.9933058769409985 Energy: 0.904129192710106 Energy: 0.860699480727726 Energy: 0.9772947292704038 Energy: 0.9933058769409985 Energy: 0.904129192696188 Energy: 1.0515127116433445 Energy: 0.9776152197367491 Energy: 0.8893066343151443 Energy: 0.9845732525504501 Energy: 1.0515127116433445 Energy: 0.9776152197367491 Energy: 0.8893066343151443 Energy: 0.9297266263970568 Energy: 0.845865423780567 Energy: 0.8297487892180434 Energy: 0.9842369125287914 Energy: 0.9297266263970568 Energy: 0.845865423780567 Energy: 0.8297487892215231 minimum gb energy = 0.6848930031041159 eV minimum distance = 2.29884718153045 Angstroms sigma value = 311 ======================================== theta = 32.20422750397202 ======================================== Energy: 0.9213199259412689 Energy: 1.0188642013236489 Energy: 0.9306717670798543 Energy: 1.0082127871214897 Energy: 0.9213199259424742 Energy: 1.0188642013248541 Energy: 0.9306717670798543 Energy: 1.0319689291304197 Energy: 0.9593638458266751 Energy: 0.958514604768931 Energy: 0.9432285052077142 Energy: 1.0319689291296161 Energy: 0.9593638458274787 Energy: 0.9585146047697345 Energy: 0.8789879276635654 Energy: 0.8910332867174792 Energy: 0.8985207893083867 Energy: 0.9050641400419311 Energy: 0.878987927664369 Energy: 0.891033286717881 Energy: 0.8985207893075833 Energy: 0.8834847615020501 Energy: 0.8766357457954569 Energy: 0.8787831034728056 Energy: 0.8840306456798473 Energy: 0.8834847615020501 Energy: 0.8766357457954569 Energy: 0.878783103472404 Energy: 0.9225583152446878 Energy: 0.8952821552189117 Energy: 0.8131795212304346 Energy: 0.8361556471268802 Energy: 0.9225583152454914 Energy: 0.8952821552185098 Energy: 0.8131795212316398 Energy: 0.9626461475995834 Energy: 0.8996367878050986 Energy: 0.8568730980754705 Energy: 0.9583495009703247 Energy: 0.9626461475991815 Energy: 0.8996367878063039 Energy: 0.8568730980746669 Energy: 0.9585530305304409 Energy: 0.8190856061634386 Energy: 0.8380727121998386 Energy: 0.8452977624639763 Energy: 0.958553030530039 Energy: 0.8190856061638404 Energy: 0.8380727121986331 Energy: 0.8573110056397863 Energy: 0.8713093951749932 Energy: 0.9528139632941608 Energy: 0.9275888668816058 Energy: 0.857311005640188 Energy: 0.8713093951729843 Energy: 0.9528139632949643 Energy: 0.9375340205191153 Energy: 0.8636158062834292 Energy: 0.9852434681348282 Energy: 0.8521463639436729 Energy: 0.9375340205203206 Energy: 0.8636158062842327 Energy: 0.9852434681344265 Energy: 0.9170448513383739 Energy: 0.8757905470542529 Energy: 0.9399771026846487 Energy: 0.943375953591004 Energy: 0.9170448513379721 Energy: 0.8757905470534493 Energy: 0.9399771026834435 Energy: 1.061019557868774 Energy: 0.894100408667975 Energy: 0.9050456729913029 Energy: 0.8984036434797189 Energy: 1.0610195578691755 Energy: 0.8941004086671714 Energy: 0.90504567299291 Energy: 0.9194681624021164 Energy: 0.8855591514754784 Energy: 0.9229680897032365 Energy: 0.9226996649925295 Energy: 0.9194681624005092 Energy: 0.885559151476282 Energy: 0.9229680897040401 Energy: 0.9456951651608039 Energy: 0.9318963227867757 Energy: 0.9036788092037895 Energy: 0.881703613279813 Energy: 0.945695165160402 Energy: 0.9318963227851685 Energy: 0.9036788092062001 Energy: 0.9090273599669513 Energy: 0.8497784363369802 Energy: 0.9188387014902307 Energy: 0.8512475793774105 Energy: 0.909027359967353 Energy: 0.8497784363365783 Energy: 0.9188387014878201 Energy: 0.9476122528022168 Energy: 0.8814784344371639 Energy: 0.9767717615633532 Energy: 0.9111757151892124 Energy: 0.9476122528010114 Energy: 0.8814784344371639 Energy: 0.976771761562148 Energy: 0.9135400088985419 Energy: 0.9260774984224815 Energy: 0.9217804566981068 Energy: 0.90450450655224 Energy: 0.9135400089001491 Energy: 0.9260774984232485 Energy: 0.9217804566981068 Energy: 0.9224403057410846 Energy: 0.9215117321972921 Energy: 0.8534730528210873 Energy: 0.8793862419632635 Energy: 0.9224403057418882 Energy: 0.9215117321968904 Energy: 0.8534730528202837 Energy: 0.9275161621774471 Energy: 0.9371793913910613 Energy: 0.9450070735017052 Energy: 0.8760692956029399 Energy: 0.9275161621766436 Energy: 0.9371793913922666 Energy: 0.9450070735009016 Energy: 0.9375437847318224 Energy: 0.8607029460073949 Energy: 0.9581043671050916 Energy: 0.8486239991433644 Energy: 0.937543784734233 Energy: 0.8607029460086004 Energy: 0.9581043671046899 Energy: 0.8570638749884893 Energy: 0.9299180147896154 Energy: 0.9354405627985541 Energy: 0.8436584466832494 Energy: 0.8570638749872842 Energy: 0.9299180147888119 Energy: 0.9354405628009649 Energy: 0.9899126898465969 Energy: 0.8402711881082406 Energy: 1.0392908459226695 Energy: 0.9425862108061344 Energy: 0.9899126898457934 Energy: 0.8402711881094459 Energy: 1.0392908459246784 Energy: 0.9399579862159684 Energy: 0.9004265262313569 Energy: 0.8982282443491547 Energy: 0.8988816823926379 Energy: 0.9399579862151649 Energy: 0.9004265262301514 Energy: 0.8982282443495563 Energy: 0.887590384902304 Energy: 0.874028877609781 Energy: 0.8913291623528082 Energy: 0.8944056135514951 Energy: 0.8875903849027058 Energy: 0.8740288776093793 Energy: 0.8913291623507993 Energy: 0.9359823129361178 Energy: 0.9270743589384015 Energy: 0.9102028839481365 Energy: 0.8817531058726669 Energy: 0.935982312937323 Energy: 0.9270743589400087 Energy: 0.910202883947333 Energy: 0.8789708321417644 Energy: 0.9160926747494984 Energy: 0.9055738168369981 Energy: 0.8384320930772813 Energy: 0.8789708321413627 Energy: 0.9160926747490965 Energy: 0.9055738168378017 Energy: 0.9560795269483359 Energy: 0.9426807231791932 Energy: 0.9659263886564746 Energy: 0.9577287016671567 Energy: 0.9560795269471306 Energy: 0.9426807231787914 Energy: 0.965926388655671 Energy: 0.9213293206333543 Energy: 1.010753258097433 Energy: 0.9041075493308288 Energy: 1.0086425913784984 Energy: 0.9213293206333543 Energy: 1.010753258097433 Energy: 0.9041075493312307 Energy: 1.0489540798710335 Energy: 0.9269623993088496 Energy: 0.9586432459802213 Energy: 0.92541958951633 Energy: 1.04895407987023 Energy: 0.9269623993100549 Energy: 0.9586432459798194 Energy: 0.9065523263098167 Energy: 0.8501936121275165 Energy: 0.8927170951651916 Energy: 0.9062306639460571 Energy: 0.9065523263106203 Energy: 0.8501936121259094 Energy: 0.8927170951647898 Energy: 0.8836611416498971 Energy: 0.8766576993696327 Energy: 0.9109678963102218 Energy: 0.9420651181551052 Energy: 0.8836611416527096 Energy: 0.8766576993704362 Energy: 0.9109678963106235 Energy: 0.8686656068653782 Energy: 0.8946515557403557 Energy: 0.9203182428368639 Energy: 0.8361461435270736 Energy: 0.8686656068734139 Energy: 0.8946515557367398 Energy: 0.9203182428384711 Energy: 0.9908483262563423 Energy: 0.8985776313121723 Energy: 0.8714057680601837 Energy: 0.8787386540127277 Energy: 0.9908483262559407 Energy: 0.8985776313101633 Energy: 0.8714057680601837 Energy: 0.9929422675987187 Energy: 0.9044914372176953 Energy: 0.8607404011675315 Energy: 0.9013578873732898 Energy: 0.9929422675991205 Energy: 0.9044914372180971 Energy: 0.8607404011675315 Energy: 0.8373344362549081 Energy: 0.8725444096709501 Energy: 0.9494153538344456 Energy: 0.929911186815346 Energy: 0.8373344362537027 Energy: 0.8725444096701467 Energy: 0.9494153537705992 Energy: 0.9072723692061537 Energy: 0.8523491777107376 Energy: 0.9840342320226745 Energy: 0.8687079804617752 Energy: 0.9072723692057518 Energy: 0.852349177709934 Energy: 0.9840342320210673 Energy: 0.917406287776567 Energy: 0.8877425501501296 Energy: 0.9446314185010102 Energy: 0.9264709506165824 Energy: 0.917406287776567 Energy: 0.8877425501489242 Energy: 0.9446314185006084 minimum gb energy = 0.8131795212304346 eV minimum distance = 2.29629486470343 Angstroms sigma value = 39 ======================================== theta = 38.21321070173819 ======================================== Energy: 0.8835188909254061 Energy: 0.9532369490999208 Energy: 0.9582197007203233 Energy: 0.9644013367619846 Energy: 0.8835188909254061 Energy: 0.9532369490999208 Energy: 0.9582197007184263 Energy: 1.0253228553598193 Energy: 0.8473654585409128 Energy: 0.7374588374250047 Energy: 0.8476721700335206 Energy: 1.025322855364561 Energy: 0.8473654585404387 Energy: 0.7374588374259531 Energy: 0.8837148918012627 Energy: 0.8427499529962736 Energy: 0.7397233065011157 Energy: 1.0490722290258245 Energy: 0.8837148918003144 Energy: 0.8427499529948512 Energy: 0.7397233065001674 Energy: 1.054730074484893 Energy: 0.8475952396067752 Energy: 0.7375395101899191 Energy: 0.7883006084921957 Energy: 1.0547300744810997 Energy: 0.8475952396072495 Energy: 0.7375395101865999 Energy: 0.9723309247434664 Energy: 0.8463295147796033 Energy: 0.9029313854813088 Energy: 1.0501449288691531 Energy: 0.9723309247406213 Energy: 0.8463295147824483 Energy: 0.9029313854794121 Energy: 1.0548171954093242 Energy: 0.7256197644685765 Energy: 1.141707345628999 Energy: 0.7872092590127552 Energy: 1.0548171954107468 Energy: 0.7256197644704732 Energy: 1.141707345627102 Energy: 1.0933331056845237 Energy: 0.8456005069113869 Energy: 1.008836399522278 Energy: 0.8650451998438001 Energy: 1.0933331056854723 Energy: 0.8456005069056967 Energy: 1.0088363995241747 Energy: 1.0549609344581306 Energy: 0.7595409869780139 Energy: 1.1944495737396472 Energy: 0.8562214757731766 Energy: 1.0549609344557596 Energy: 0.7595409869803847 Energy: 1.1944495737372764 Energy: 1.0931493121670883 Energy: 0.8656447367452842 Energy: 0.9357364116639747 Energy: 0.8456027010149328 Energy: 1.0931493121670883 Energy: 0.8656447367424391 Energy: 0.9357364116635006 Energy: 1.0548399100639942 Energy: 0.7880366076031888 Energy: 1.1418269645184507 Energy: 0.7256719271654805 Energy: 1.0548399100644683 Energy: 0.7880366076027145 Energy: 1.1418269645175456 Energy: 0.972362389801966 Energy: 1.048892190580635 Energy: 0.8040752531617598 Energy: 0.9053253380617472 Energy: 0.9723623898029143 Energy: 1.048892190580635 Energy: 0.8040752531617598 Energy: 1.054768646867163 Energy: 0.7877697187572453 Energy: 0.737485494204341 Energy: 0.8475180132758783 Energy: 1.0547686468676372 Energy: 0.7877697187581937 Energy: 0.7374854942076602 Energy: 0.8835271097374956 Energy: 0.8648221477230634 Energy: 0.7309568111513286 Energy: 0.8428705430201229 Energy: 0.8835271097351248 Energy: 0.8648221477240118 Energy: 0.7309568111518029 Energy: 1.025353629157558 Energy: 0.8477469265827997 Energy: 0.7374473453981839 Energy: 0.8474669787125149 Energy: 1.025353629155661 Energy: 0.8477469265832739 Energy: 0.737447345401029 Energy: 0.8835188909268286 Energy: 0.9532369490994469 Energy: 0.9040668403755585 Energy: 0.9644013368108247 Energy: 0.8835188909239835 Energy: 0.9532369490994469 Energy: 0.9040668403755585 Energy: 1.0253228553607676 Energy: 0.8473654585371194 Energy: 0.7374588374259531 Energy: 0.8476721700330464 Energy: 1.0253228553640867 Energy: 0.847365458541387 Energy: 0.7374588374264274 Energy: 0.8837148918003144 Energy: 0.8427499529976962 Energy: 0.7272926251196652 Energy: 1.0490722290253502 Energy: 0.8837148918017369 Energy: 0.8427499529948512 Energy: 0.7272926251158718 Energy: 1.054730074484893 Energy: 0.8475952396077235 Energy: 0.7375395101903933 Energy: 0.7883006084921957 Energy: 1.0547300744810997 Energy: 0.8475952396067752 Energy: 0.7375395101856516 Energy: 0.9723309247349312 Energy: 0.8463295147819743 Energy: 1.0253408577686196 Energy: 1.0501449288686788 Energy: 0.9723309247387246 Energy: 0.8463295147791291 Energy: 1.0253408577747838 Energy: 1.0548171954097982 Energy: 0.7256197644685765 Energy: 1.1417073456285247 Energy: 0.7872092590122809 Energy: 1.0548171954102725 Energy: 0.7256197644718957 Energy: 1.1417073456261537 Energy: 1.0933331056859463 Energy: 0.8456005069109126 Energy: 0.9166095878711795 Energy: 0.8650451998456968 Energy: 1.0933331056845237 Energy: 0.8456005069066452 Energy: 0.9166095878707053 Energy: 1.0549609344586046 Energy: 0.7595409869746945 Energy: 1.1944495737386989 Energy: 0.8562214757736507 Energy: 1.0549609344552853 Energy: 0.7595409869775397 Energy: 1.1944495737372764 Energy: 1.0931493121670883 Energy: 0.8656447367452842 Energy: 0.8855480493765513 Energy: 0.8456027010158813 Energy: 1.0931493121685107 Energy: 0.8656447367438617 Energy: 0.8855480493808189 Energy: 1.05483991006352 Energy: 0.7880366076031888 Energy: 1.1418269645175456 Energy: 0.7256719271659547 Energy: 1.0548399100649426 Energy: 0.7880366076031888 Energy: 1.1418269645184507 Energy: 0.9723623898010177 Energy: 1.0488921905777902 Energy: 0.7580517401852711 Energy: 0.9053253380645924 Energy: 0.972362389804811 Energy: 1.0488921905815833 Energy: 0.7580517401857453 Energy: 1.0547686468666888 Energy: 0.7877697187586679 Energy: 0.737485494204341 Energy: 0.8475180132758783 Energy: 1.0547686468676372 Energy: 0.7877697187586679 Energy: 0.7374854942067118 Energy: 0.8835271097360732 Energy: 0.8648221477259086 Energy: 0.7844339597519089 Energy: 0.8428705430187002 Energy: 0.883527109735599 Energy: 0.864822147724486 Energy: 0.784433959749538 Energy: 1.0253536291570837 Energy: 0.8477469265832739 Energy: 0.7374473453986582 Energy: 0.8474669787096698 Energy: 1.0253536291561354 Energy: 0.8477469265823256 Energy: 0.7374473454005548 Energy: 0.8835188909249319 Energy: 0.9532369490980243 Energy: 0.801139486950926 Energy: 0.9644013368586737 Energy: 0.8835188909254061 Energy: 0.9532369491032402 Energy: 0.8011394869476068 Energy: 1.025322855359345 Energy: 0.8473654585404387 Energy: 0.7374588374250047 Energy: 0.8476721700335206 Energy: 1.0253228553640867 Energy: 0.8473654585390162 Energy: 0.7374588374259531 minimum gb energy = 0.7256197644685765 eV minimum distance = 2.27695642193792 Angstroms sigma value = 21 ======================================== theta = 46.82644889274107 ======================================== Energy: 0.8864355570133063 Energy: 1.0517440595161571 Energy: 0.941422349401501 Energy: 1.0517675436481864 Energy: 0.886435557012155 Energy: 1.0517440595150058 Energy: 0.9414223494020767 Energy: 0.9159319571608541 Energy: 0.8794511525130496 Energy: 0.9316580983574714 Energy: 0.8796372957835732 Energy: 0.9159319571608541 Energy: 0.8794511525147765 Energy: 0.9316580983586226 Energy: 0.8064999440177784 Energy: 0.9143389554483254 Energy: 0.7864400553646387 Energy: 0.8379458518276935 Energy: 0.8064999440189295 Energy: 0.9143389554500523 Energy: 0.786440055364063 Energy: 1.0492360987733373 Energy: 0.8792009175497075 Energy: 0.938128447945654 Energy: 0.8747970496445107 Energy: 1.0492360987744886 Energy: 0.8792009175502832 Energy: 0.9381284479445028 Energy: 0.8314542337143582 Energy: 0.8230218511047267 Energy: 0.931392047585279 Energy: 0.8515238617783051 Energy: 0.8314542337143582 Energy: 0.8230218511047267 Energy: 0.931392047585279 Energy: 0.9836940123892083 Energy: 0.8658312390615504 Energy: 0.9093263409141571 Energy: 0.8726496140789399 Energy: 0.9836940123886326 Energy: 0.8658312390632773 Energy: 0.909326340914733 Energy: 0.9140802069201818 Energy: 0.8224144098618035 Energy: 0.8763351107854759 Energy: 0.8561930691896714 Energy: 0.914080206919606 Energy: 0.8224144098583497 Energy: 0.8763351107854759 Energy: 0.8690331411109895 Energy: 0.9465690404223991 Energy: 1.1337248092221759 Energy: 0.872771266864358 Energy: 0.8690331411098381 Energy: 0.9465690404235503 Energy: 1.1337248092221759 Energy: 0.8865556825093791 Energy: 0.7349372680466213 Energy: 0.926394310082989 Energy: 0.8857932500435166 Energy: 0.8865556825082279 Energy: 0.7349372673987502 Energy: 0.9263943101387989 Energy: 0.9870554060770765 Energy: 0.8665617228280099 Energy: 0.845467123175367 Energy: 0.8738406476485314 Energy: 0.987055406078228 Energy: 0.8665617228285856 Energy: 0.8454671231765183 Energy: 0.9119368578572561 Energy: 0.7794066469137014 Energy: 0.9424906452440951 Energy: 0.7790696433262125 Energy: 0.9119368578583813 Energy: 0.7794066469125501 Energy: 0.9424906452446707 Energy: 0.8231963732606025 Energy: 0.8917561989571634 Energy: 0.761323049832516 Energy: 0.7993270968538688 Energy: 0.8231963732606025 Energy: 0.8917561989548608 Energy: 0.7613230498313648 Energy: 0.9089477864377185 Energy: 0.7788783082217247 Energy: 0.8591209454303015 Energy: 0.6792966585496046 Energy: 0.9089477864365673 Energy: 0.7788783082194223 Energy: 0.8591209454308771 Energy: 0.835219674819578 Energy: 0.8922551903833953 Energy: 0.8720761707032851 Energy: 0.8629775071130044 Energy: 0.835219674819578 Energy: 0.8922551903828196 Energy: 0.8720761707038607 Energy: 1.0055795428181358 Energy: 0.8094000884517585 Energy: 0.8960933592030956 Energy: 0.7228004830325944 Energy: 1.0055795428187113 Energy: 0.8094000884506073 Energy: 0.8960933592013688 Energy: 0.835663906973553 Energy: 0.9101442396021773 Energy: 0.8558795883337035 Energy: 0.9288533546382739 Energy: 0.8356639069741285 Energy: 0.9101442396027528 Energy: 0.8558795883337035 Energy: 0.9367994093824699 Energy: 0.8129800842487114 Energy: 0.9099654237406027 Energy: 0.8808278900758588 Energy: 0.9367994093836212 Energy: 0.812980084249287 Energy: 0.9099654237406027 Energy: 0.8439379383823056 Energy: 0.8928965093728142 Energy: 0.8173428846091636 Energy: 0.8501685942785915 Energy: 0.8439379383823056 Energy: 0.8928965093739655 Energy: 0.8173428846080124 Energy: 0.887204293393054 Energy: 0.800274151744873 Energy: 0.8095321930537009 Energy: 0.882087382505467 Energy: 0.8872042933924784 Energy: 0.8002741517442974 Energy: 0.8095321930554278 Energy: 0.8418427392542743 Energy: 0.8684083828792221 Energy: 0.7832240023979958 Energy: 0.8684528400203476 Energy: 0.8418427392554255 Energy: 0.8684083828803734 Energy: 0.7832240023985715 Energy: 0.8879001711903881 Energy: 0.8819524539170759 Energy: 0.8984618878039111 Energy: 0.800472860884589 Energy: 0.8879001711892369 Energy: 0.8819524539153489 Energy: 0.8984618878039111 Energy: 0.8438027215574522 Energy: 0.8505701502643014 Energy: 0.8175111530090776 Energy: 0.9296240574995317 Energy: 0.8438027215580277 Energy: 0.850570150264877 Energy: 0.8175111530096533 Energy: 0.9371371231948773 Energy: 0.8803431328150527 Energy: 0.9518400180848112 Energy: 0.8130901912931702 Energy: 0.9371371231966042 Energy: 0.8803431328162041 Energy: 0.9518400180836598 Energy: 0.8357327387806144 Energy: 0.92915020160108 Energy: 0.8559334639805762 Energy: 0.9102022529754751 Energy: 0.8357327387800387 Energy: 0.9291502015999287 Energy: 0.8559334639811519 Energy: 1.0061262002126703 Energy: 0.720669321738781 Energy: 0.8960847935678414 Energy: 0.8094207789993955 Energy: 1.0061262002126703 Energy: 0.7206693217232389 Energy: 0.8960847935684171 minimum gb energy = 0.6792966585496046 eV minimum distance = 2.30177781004952 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: 0.8355918087089822 Energy: -0.8853460259998525 Energy: 0.6969190482906579 Energy: 0.997587410252697 Energy: 0.835591808712195 Energy: -0.8939079244532219 Energy: 0.6969190482938704 Energy: 0.9392877831086864 Energy: -0.7928028933158198 Energy: 0.9618695395585383 Energy: 0.8438707742873583 Energy: 0.939287783105474 Energy: -0.7925926524379593 Energy: 0.961869539545688 Energy: 0.831553871292416 Energy: -1.2417734939183365 Energy: 0.8640505315604002 Energy: 0.8702372009355722 Energy: 0.8315538712956286 Energy: -1.2047508203843724 Energy: 0.8640505315636129 Energy: 0.787103933689041 Energy: 0.8617027208895844 Energy: 1.0926308026241693 Energy: 0.8480407816383898 Energy: 0.7871039336954662 Energy: 0.8617027208927969 Energy: 1.0926308026209566 Energy: 0.8144529944724328 Energy: 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0.8758087359972793 Energy: 0.9379221316930032 Energy: 0.8101750656585028 Energy: 0.8090880182908413 Energy: 0.8758087359940665 Energy: 0.9379221317026409 Energy: 0.7537750186609857 Energy: 0.9179536879907211 Energy: 0.7166814976227717 Energy: 0.9044547217701816 Energy: 0.7537750186641983 Energy: 0.9179536879907211 Energy: 0.7166815061452401 Energy: 0.8807039963059666 Energy: 0.8743946189608054 Energy: 0.9575621882693488 Energy: 0.8407864527364045 Energy: 0.8807039963059666 Energy: 0.8743946189608054 Energy: 0.9575621882725616 Energy: 0.7845060139440465 Energy: 0.9176412823710699 Energy: 0.8370515690515566 Energy: 0.8985637789882591 Energy: 0.7845060139472592 Energy: 0.9176412823742824 Energy: 0.8370515690483441 minimum gb energy = -1.2417734939183365 eV minimum distance = 2.22788022424681 Angstroms sigma value = 365 ======================================== theta = 59.99999999999999 ======================================== Energy: 0.7803079808765958 Energy: 0.4701261404106295 Energy: 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0.4701261404091808 Energy: 0.39447725284670443 Energy: 0.4701261404106295 Energy: 0.7803079808765958 Energy: 0.4701261404120781 Energy: 0.394478907310876 Energy: 0.7803079808780444 Energy: 0.4701261404120781 Energy: 0.39448587975701127 Energy: 0.47012614040990514 Energy: 0.7803079808765958 Energy: 0.4701261404106295 Energy: 0.39448825174428864 Energy: 0.78030798087732 Energy: 0.4701261404106295 Energy: 0.3944864442120825 Energy: 0.4701261404091808 Energy: 0.78030798087732 Energy: 0.4701261404106295 Energy: 0.39448909177770614 Energy: 0.7803079808765958 Energy: 0.4701261404106295 Energy: 0.39448816576537954 Energy: 0.47012614040990514 Energy: 0.7803079808765958 Energy: 0.47012614041280243 Energy: 0.39449084909206106 minimum gb energy = 0.2528328158360334 eV minimum distance = 2.42079965685278 Angstroms sigma value = 23