Model name: model_name=EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 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=3.65840482711792 cohesive_energy=3.892708402587109 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: 0.017973606592934212 Energy: 0.32186426287994446 Energy: -0.0013789788169819538 Energy: 0.32187995679457554 Energy: 0.017973606592934212 Energy: 0.3218642628784721 Energy: 0.2843591948281802 Energy: 0.21008530913442397 Energy: -0.36958094384097173 Energy: 0.07660299941420895 Energy: -0.3776193400778623 Energy: 0.2100853091314793 Energy: -0.369580943845861 Energy: 0.07660299941812593 Energy: 0.017973606592934212 Energy: 0.32186426288016673 Energy: -0.0013789788169819538 Energy: 0.32187995679457554 Energy: 0.017973606592711973 Energy: 0.3218642628791944 Energy: 0.28435919482915245 Energy: 0.21008530913467396 Energy: -0.36958094383755474 Energy: 0.07660299941445897 Energy: -0.3776193400778623 Energy: 0.210085309130757 Energy: -0.36958094383830487 Energy: 0.0766029994178759 Energy: 0.017973606592934212 Energy: 0.32186426288016673 Energy: -0.0013789788196488346 Energy: 0.32187995679385323 Energy: 0.017973606592934212 Energy: 0.3218642628784721 Energy: 0.2843591948274301 Energy: 0.2100853091337017 Energy: -0.3695809438397494 Energy: 0.07660299941420895 Energy: -0.37761934007908454 Energy: 0.21008530913222934 Energy: -0.3695809438448887 Energy: 0.07660299941812593 minimum gb energy = -0.37761934007908454 eV minimum distance = 2.56244966017379 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: -3.8758985889538837 Energy: -4.886313665605717 Energy: -3.6343940854768775 Energy: -3.9636630791580054 Energy: -4.020579044809952 Energy: -4.911307160880362 Energy: -3.6343940853365613 Energy: -4.05854319957664 Energy: -3.674104841078196 Energy: -3.5832740340430544 Energy: -4.309350499424213 Energy: -4.0596429422839115 Energy: -3.6676747940373207 Energy: -3.5832740800133496 Energy: -3.7041989383223353 Energy: -4.43093912725726 Energy: -3.2432510572122135 Energy: -5.206458967760036 Energy: -3.7041964309665376 Energy: -4.412676504151668 Energy: -3.243251010062698 Energy: -4.449667417610151 Energy: -4.746124953299941 Energy: -3.891072268663486 Energy: -4.119440228316562 Energy: -4.333939079550146 Energy: -4.76612923138787 Energy: -3.8431001080408453 Energy: -3.860055988255945 Energy: -3.867053863468575 Energy: -4.270946996555769 Energy: -4.730597150609916 Energy: -3.8678746217374678 Energy: -3.864673965296786 Energy: -4.364030096475266 Energy: -3.7703911805717505 Energy: -4.953928654795832 Energy: -3.7720181384122893 Energy: -4.827082328494347 Energy: -3.776963281197167 Energy: -4.984801501049313 Energy: -3.77130544708863 Energy: -4.009334555775361 Energy: -4.065900602796308 Energy: -4.775317936771565 Energy: -3.9817326188406845 Energy: -4.009311866230627 Energy: -4.075617029194653 Energy: -3.7620906311902886 Energy: -3.7557491046909495 Energy: -3.63690224871767 Energy: -4.4947981303290305 Energy: -3.6647389534112604 Energy: -3.8139784160712513 Energy: -4.096002371284086 Energy: -4.639058861129267 Energy: -3.7960796277881546 Energy: -3.959450786288891 Energy: -4.91851897080103 Energy: -3.8757902059411995 Energy: -4.331484682335967 Energy: -4.508407611435214 Energy: 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Energy: -3.7424581478387413 Energy: -5.047186226292356 Energy: -3.6112193169671696 Energy: -4.122967525524908 Energy: -3.7424110480142123 Energy: -5.077244300576926 Energy: -3.7065818181418893 Energy: -3.904058897266881 Energy: -4.121923559470484 Energy: -3.376522449288217 Energy: -4.095778931745589 Energy: -4.066665832039007 Energy: -4.15341296702835 Energy: -3.376524139836154 Energy: -3.937237940921563 Energy: -4.291472823413225 Energy: -3.299368163480456 Energy: -4.845749076283616 Energy: -3.819340208194105 Energy: -4.309859614518511 Energy: -3.2993190230453835 Energy: -3.5283269874644563 Energy: -4.454884329025734 Energy: -4.060613328505438 Energy: -3.891804522597186 Energy: -3.528327596723821 Energy: -4.377725544468474 Energy: -3.6869007986222275 Energy: -3.878471761690362 Energy: -4.970638485123585 Energy: -3.726896862317601 Energy: -3.440427770047598 Energy: -3.905536416568405 Energy: -4.9844219795727085 Energy: -3.7247407102024472 Energy: -4.0169190065926665 Energy: 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Energy: -3.9742979254093953 Energy: -3.792445888901761 Energy: -4.329120974877191 Energy: -3.3469219492257536 Energy: -4.147248092959081 Energy: -4.695250720171497 Energy: -3.6431522635027758 Energy: -3.646386760696509 Energy: -4.143895169957798 Energy: -4.96485917743263 Energy: -3.643153779746323 minimum gb energy = -5.353142201846121 eV minimum distance = 2.24874726471051 Angstroms sigma value = 401 ======================================== theta = 27.79577249602797 ======================================== Energy: -3.4406236490637667 Energy: -3.6161504572782923 Energy: -3.97585180675248 Energy: -2.899318970630094 Energy: -3.547085966167932 Energy: -3.6163935482405636 Energy: -3.9422152490867797 Energy: -3.394344869346335 Energy: -3.3098641572978797 Energy: -3.5036852070250903 Energy: -3.4416442211566327 Energy: -3.3570260633890805 Energy: -3.3105815038958997 Energy: -3.4567922797531905 Energy: -3.37430319224665 Energy: -3.5662190189106 Energy: -3.453752398946235 Energy: 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-1.2131537705069648 Energy: -1.4674097023655204 Energy: -0.6040247451776639 Energy: -1.4171852063512758 Energy: -1.2131571706805206 Energy: -1.4292171943103553 Energy: -0.7411366005663799 Energy: -1.3993872924633057 Energy: -1.4869719269797101 Energy: -1.4292171943103553 Energy: -0.7411365985746111 Energy: -1.3993872924178776 Energy: -1.2744252925965653 Energy: -1.0435714521378001 Energy: -1.1638772208375086 Energy: -1.4449474073616153 Energy: -1.2744252926156083 Energy: -1.0435714491280068 Energy: -1.1638772208419954 Energy: -1.091916820065672 Energy: -1.2908283498383792 Energy: -1.2013907082441602 Energy: -1.4583034795190317 Energy: -1.0919168200096134 Energy: -1.290803729482053 Energy: -1.2013907081920276 Energy: -1.2706561298356083 Energy: -1.0849218035106603 Energy: -1.425056679736156 Energy: -1.0543295424906984 Energy: -1.2706561375963967 Energy: -1.0849218035067345 Energy: -1.4183313296121558 minimum gb energy = -1.8962235801890477 eV minimum distance = 2.20975283178744 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: -4.009734778342542 Energy: -4.271006936758866 Energy: -5.104179385959234 Energy: -4.046120229783537 Energy: -3.999834064049793 Energy: -4.012629598024424 Energy: -5.103794587959592 Energy: -4.7332787156230065 Energy: -4.488352376161015 Energy: -4.235125807671072 Energy: -4.245256912750918 Energy: -4.7027466129362665 Energy: -4.430744146197634 Energy: -4.244099314762692 Energy: -4.9320649175805595 Energy: -3.7665932883547857 Energy: -4.872186944407043 Energy: -4.764663672263942 Energy: -4.941641159090943 Energy: -3.7732091811719326 Energy: -4.873912398356113 Energy: -4.381951133946115 Energy: -4.36061146645498 Energy: -4.256642670208539 Energy: -5.485094986263186 Energy: -4.361271324858435 Energy: -4.364049421856279 Energy: -4.319870806243052 Energy: -4.417925153989178 Energy: -4.749512902800554 Energy: -4.799738104627569 Energy: 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Energy: -4.231312155865636 Energy: -4.80878426890069 Energy: -4.217615781115139 Energy: -4.3948434431973755 Energy: -4.232608758775729 Energy: -4.343873629438699 Energy: -4.01319075102677 Energy: -3.981788969641397 Energy: -5.0049034533659364 Energy: -4.8606975452058725 Energy: -3.4612321522091367 Energy: -3.9808898049414356 Energy: -5.007095786013412 Energy: -4.959124887739758 Energy: -4.095022731463207 Energy: -4.689050869326838 Energy: -4.091765075977432 Energy: -5.46860257027576 Energy: -4.095920409740693 Energy: -4.6894750874080575 Energy: -4.091342315910602 Energy: -3.825027656111964 Energy: -4.212289282365044 Energy: -4.0782067090351966 Energy: -5.0178815848125025 Energy: -3.8250276265899807 Energy: -4.2122372795807745 Energy: -4.069775202984233 Energy: -4.079374543375371 Energy: -4.100896558231276 Energy: -4.087156432920636 Energy: -3.5368157571511345 Energy: -4.079650722249511 Energy: -4.101148239598314 Energy: -4.087151683573876 Energy: -3.794416026113177 Energy: 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Energy: -4.8825920674184085 Energy: -4.693017038248796 Energy: -4.496045209522049 Energy: -4.151434952628499 Energy: -4.013661715575572 Energy: -4.641448173304561 Energy: -4.4689407959878125 Energy: -4.152457639684043 Energy: -3.974015087000349 Energy: -5.155663326528318 Energy: -4.465985317635027 Energy: -4.403083563016146 Energy: -4.13217613656772 Energy: -4.977220652666829 Energy: -4.445348612256687 Energy: -4.401200320614619 Energy: -4.309837475718183 Energy: -4.4093731595201895 Energy: -3.7357946136657025 Energy: -4.707835293801386 Energy: -4.377299265173804 Energy: -4.417934853901231 Energy: -3.7326816517013524 Energy: -4.264674766640044 Energy: -5.115122799474354 Energy: -3.526596229324665 Energy: -3.7996780746557386 Energy: -4.331073679429005 Energy: -5.160411812023526 Energy: -3.5265875152907933 Energy: -4.055712384959292 Energy: -3.8355327757394804 Energy: -4.41962753231359 Energy: -5.102666661489687 Energy: -4.055844326047822 Energy: -3.835534555454305 Energy: 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Energy: -5.155765695229161 Energy: -4.1926273774775185 Energy: -3.8669174582444343 Energy: -3.8617537985185684 Energy: -5.202180058013642 Energy: -4.203618040198674 Energy: -5.46032721994537 Energy: -4.744267624037875 Energy: -4.848443328069057 Energy: -4.381587038638482 Energy: -5.510421822989541 Energy: -4.7443013234201254 Energy: -4.604711089350319 Energy: -3.502425930656067 Energy: -4.318575789682238 Energy: -3.8984943233277773 Energy: -4.69077633634736 Energy: -3.5048729928473246 Energy: -4.937635642058102 Energy: -3.9165010701741485 Energy: -4.795380478476201 Energy: -4.944525561310012 Energy: -5.2583522191243715 Energy: -4.901178193372202 Energy: -4.788716533457929 Energy: -4.938881021723109 Energy: -5.31606042182402 minimum gb energy = -5.540996630182968 eV minimum distance = 2.25576285402226 Angstroms sigma value = 365 ======================================== theta = 59.99999999999999 ======================================== Energy: -0.734664020400469 Energy: 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Energy: -1.8507637681630758 Energy: -1.306441099867134 Energy: -0.734664020395529 Energy: -1.3064410992943565 Energy: -1.5375429563465308 Energy: -0.7346640203962346 Energy: -1.3064410995560454 Energy: -2.3357197811543147 Energy: -1.306441099477744 Energy: -0.7346640203962346 Energy: -1.3064410995609854 Energy: -1.5375429485075058 Energy: -0.7346640203948234 Energy: -1.306441099456573 Energy: -2.202386208005741 Energy: -1.3064410993317268 Energy: -0.7346640203962346 Energy: -1.306441099316907 Energy: -1.5375429487275902 Energy: -0.7346640203941176 Energy: -1.3064411001803073 Energy: -1.8507633688785066 Energy: -1.3064410993154958 Energy: -0.7346640203962346 Energy: -1.3064410998579596 Energy: -1.5375429476588933 Energy: -0.734664020397646 Energy: -1.3064410998734852 Energy: -1.5375429492305348 Energy: -1.306441099946141 Energy: -0.734664020400469 Energy: -1.3064411000900409 Energy: -1.5375429447251732 Energy: -0.7346640203948234 Energy: -1.3064410992040583 Energy: -2.202386208012798 Energy: -1.3064410996032956 Energy: -0.7346640203948234 Energy: -1.3064410991723012 Energy: -1.5375429548221717 Energy: -0.7346640203969403 Energy: -1.3064411000625185 Energy: -1.5375429478712468 Energy: -1.3064410995200864 Energy: -0.734664020395529 Energy: -1.3064410996569296 Energy: -1.537542948005267 Energy: -0.734664020397646 Energy: -1.30644109968936 Energy: -1.5375429487896604 Energy: -1.3064411000914524 Energy: -0.7346640203969403 Energy: -1.3064410993825055 Energy: -1.5375429411495487 Energy: -0.7346640203969403 Energy: -1.3064410991342252 Energy: -1.5375429471750028 Energy: -1.3064410992661282 Energy: -0.7346640203969403 Energy: -1.3064410997077083 Energy: -1.5375429470318085 Energy: -0.7346640203948234 Energy: -1.3064410994128512 Energy: -1.5375429508769167 Energy: -1.3064410996526952 Energy: -0.734664020395529 Energy: -1.3064410993592495 Energy: -1.5375429493222124 Energy: -0.7346640203962346 Energy: -1.3064410993973257 Energy: -1.5375429438074655 Energy: -1.30644109939662 Energy: -0.7346640203990575 Energy: -1.3064410993994426 Energy: -1.537542943909023 Energy: -0.734664020395529 Energy: -1.3064410993204354 Energy: -1.5375429483113836 Energy: -1.3064410996484608 Energy: -0.7346640203962346 Energy: -1.3064410997338194 Energy: -1.537542945769876 Energy: -0.7346640203969403 Energy: -1.3064410997768354 Energy: -1.5375429481244673 Energy: -1.3064410995828624 Energy: -0.7346640203969403 Energy: -1.3064410995038553 Energy: -1.5375429446447546 Energy: -0.734664020395529 Energy: -1.3064410998910958 Energy: -1.537542941282863 Energy: -1.30644109960259 Energy: -0.7346640203990575 Energy: -1.3064411001069463 Energy: -1.5375429482641334 Energy: -0.7346640203969403 Energy: -1.3064410989628026 Energy: -1.5375429461218635 Energy: -1.3064410998896843 Energy: -0.7346640203990575 Energy: -1.306441099569454 Energy: -1.5375429451660474 minimum gb energy = -2.3357197811543147 eV minimum distance = 2.30054281637464 Angstroms sigma value = 23