Model name: model_name=EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_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=3.6583648025989532 cohesive_energy=4.00235933894197 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: 0.018474402679722817 Energy: 0.2816523388827017 Energy: 0.2762629597610178 Energy: 0.2816739441620634 Energy: 0.01847440268313983 Energy: 0.2816523388792847 Energy: 0.276262959758073 Energy: 0.13565347214634063 Energy: -0.4520791861557682 Energy: 0.04286054637926712 Energy: -0.4536160760875578 Energy: 0.13565347214511825 Energy: -0.4520791861841321 Energy: 0.042860546382434105 Energy: 0.01847440267875049 Energy: 0.2816523388827017 Energy: 0.2762629597592954 Energy: 0.2816739441618134 Energy: 0.018474402682917588 Energy: 0.2816523388790347 Energy: 0.27626295976515713 Energy: 0.13565347214828527 Energy: -0.4520791860519242 Energy: 0.04286054637926712 Energy: -0.4536160764792645 Energy: 0.13565347214756296 Energy: -0.4520791859898623 Energy: 0.04286054638171181 Energy: 0.01847440267875049 Energy: 0.2816523388827017 Energy: 0.27626295975832305 Energy: 0.28167394415886865 Energy: 0.018474402682917588 Energy: 0.2816523388788124 Energy: 0.2762629597602677 Energy: 0.13565347214609058 Energy: -0.45207918586182144 Energy: 0.04286054637901709 Energy: -0.4536160759792967 Energy: 0.13565347214731294 Energy: -0.4520791860546189 Energy: 0.042860546381961837 minimum gb energy = -0.4536160764792645 eV minimum distance = 2.5648541814093 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: -3.398059474861803 Energy: -3.3989017103701693 Energy: -3.4134625533918026 Energy: -3.340615082554453 Energy: -3.3980912535624017 Energy: -3.3949554115666216 Energy: -3.413462553409723 Energy: -3.4323257443059365 Energy: -3.430769140649313 Energy: -3.9266306251548246 Energy: -3.8324057070473865 Energy: -3.432325742395337 Energy: -3.492222041682485 Energy: -3.8189900235478413 Energy: -3.587521191579251 Energy: -3.4091475622653986 Energy: -3.1166442232775777 Energy: -3.436715482992927 Energy: -3.523319447382213 Energy: -3.4091458779019193 Energy: -3.1232739714577136 Energy: -3.2788459410031017 Energy: -3.8498758322864135 Energy: -3.1626817085633063 Energy: -3.7516189289007964 Energy: 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======================================== theta = 38.21321070173819 ======================================== Energy: 0.38536180585273644 Energy: -2.41131699725671 Energy: -2.0874273259027047 Energy: -2.415242486738941 Energy: 0.38536180585042645 Energy: -1.464611793496296 Energy: -2.023347361336408 Energy: -0.16217401865191453 Energy: -1.9270695937663662 Energy: -2.2251247094372886 Energy: -0.950889584203286 Energy: -0.16571159040773586 Energy: -1.921746457030003 Energy: -2.0331774092596446 Energy: -0.4508807493492039 Energy: -1.3820923970520165 Energy: -2.201350464416745 Energy: -2.1994883259286184 Energy: -1.6197227749298284 Energy: -1.379743924282193 Energy: -2.1998827583675 Energy: -3.4528298593205404 Energy: -0.8242680122526297 Energy: -2.02858021526299 Energy: -1.24349398995098 Energy: -1.1777577837023172 Energy: -2.351881162946696 Energy: -1.9862840804822166 Energy: -0.6902711523242252 Energy: -0.6493565121009 Energy: -2.535088711904206 Energy: -0.8250107929582392 Energy: 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-1.0195742073037806 Energy: -0.7238987384039156 Energy: -1.1157986322021591 Energy: -1.5093951952072804 Energy: -1.2703548106588396 Energy: -1.5432401603647914 Energy: -1.115798632261023 Energy: -1.5093951951887723 Energy: -1.2703550272766881 Energy: -1.576476577264505 Energy: -1.3257694184267537 Energy: -1.3458683591247704 Energy: -1.5001254355584626 Energy: -1.57647657723478 Energy: -1.325769418670036 Energy: -1.345868359130379 Energy: -1.3363225249358726 Energy: -1.046562644310656 Energy: -1.0992313352462644 Energy: -1.1620987224812143 Energy: -1.3363225249319464 Energy: -1.0465626443196296 Energy: -1.0992313351346805 Energy: -1.1568520958933273 Energy: -1.3867093219795783 Energy: -1.3755788973887952 Energy: -1.5848055492220394 Energy: -1.1568520964432674 Energy: -1.3873076263115272 Energy: -1.3755788972878926 Energy: -0.6504562074427956 Energy: -1.1462067768209963 Energy: -1.2148953312262925 Energy: -1.3404361193375776 Energy: -0.6504562074456 Energy: -1.146206776578836 Energy: -1.28192362588472 minimum gb energy = -1.7670684306747877 eV minimum distance = 2.23002046395459 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: -4.743737400840823 Energy: -4.102218819208347 Energy: -3.7304794821189806 Energy: -4.07842500336191 Energy: -4.743737400765757 Energy: -4.135425440479833 Energy: -3.731404026392949 Energy: -3.9409803972639166 Energy: -4.460687687840125 Energy: -3.7740422198462045 Energy: -3.8652554612277834 Energy: -3.964262337095675 Energy: -4.370279265365234 Energy: -3.774033527294257 Energy: -4.411001920597673 Energy: -5.093206745703468 Energy: -4.958593253563322 Energy: -4.588956506566967 Energy: -4.411005672712431 Energy: -5.105151538988913 Energy: -4.957976718686576 Energy: -4.407901712238142 Energy: -4.275669748814453 Energy: -4.143088821547255 Energy: -5.32802062296792 Energy: -4.407901712247534 Energy: -4.275669645760645 Energy: -4.144708909109237 Energy: 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Energy: -4.515656816489019 Energy: -3.8400537471296734 Energy: -4.493805549361354 Energy: -4.386687370814122 Energy: -4.621445069140405 Energy: -4.70419733740172 Energy: -4.8302891929429554 Energy: -4.386687407476475 Energy: -4.625174905478976 Energy: -5.020517735994348 Energy: -4.186368929281982 Energy: -4.228430442264423 Energy: -4.574850028850819 Energy: -3.632769575067565 Energy: -4.186368902550217 Energy: -4.226406440777838 Energy: -3.9821964954150504 Energy: -4.191681176147511 Energy: -4.980066304876638 Energy: -4.284472003444594 Energy: -5.633386306266215 Energy: -4.2165898113642735 Energy: -4.9802368098550565 Energy: -4.283895653179388 Energy: -3.7005906102821156 Energy: -5.13149397558577 Energy: -3.859546852864033 Energy: -4.765451847170499 Energy: -3.700338122740231 Energy: -5.178715543987131 Energy: -4.158429004277452 Energy: -4.538934551881728 Energy: -3.902505279121194 Energy: -5.6696944298781204 Energy: -4.8219096378514035 Energy: -4.538934555364004 Energy: 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Energy: -4.592729397394783 Energy: -4.289357852683044 Energy: -4.766320784972352 Energy: -3.40720224411574 Energy: -4.592289344206432 Energy: -4.258224100800547 Energy: -3.7392018362213775 Energy: -3.44047426624383 Energy: -3.5478045717146363 Energy: -4.388844040653789 Energy: -3.7407486753932 Energy: -3.440474266362717 Energy: -4.021025159501312 Energy: -4.814250071958106 Energy: -3.490133695785845 Energy: -4.051484964559928 Energy: -3.634502296104562 Energy: -4.823044726963507 Energy: -3.475051865229991 Energy: -4.248661156946105 Energy: -4.4521210330525065 Energy: -3.466227632813476 Energy: -4.308047377994926 Energy: -3.928652534514924 Energy: -4.453225717139708 Energy: -3.4662276445868443 Energy: -4.300109412321052 Energy: -4.507789602498921 Energy: -5.064237236156147 Energy: -4.150477141331451 Energy: -3.742774502736259 Energy: -4.5194282661599905 Energy: -5.0637172370323995 Energy: -4.1496831815759405 Energy: -4.7654532939184024 Energy: -4.696598676835019 Energy: 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Energy: -3.5819556131340886 Energy: -4.7850168172132825 Energy: -4.224446624366336 Energy: -3.8012758248366754 Energy: -5.406856143966468 Energy: -3.7474913457498347 Energy: -4.452682333465652 Energy: -3.801275824029448 Energy: -5.415802654008077 Energy: -3.7511435310005874 Energy: -4.430773643606711 Energy: -4.236090924511948 Energy: -4.201484841183246 Energy: -5.5478902431597215 Energy: -5.591905538918709 Energy: -4.2360921047278515 Energy: -4.251167407543465 Energy: -3.826389670281047 Energy: -4.0256472205634575 Energy: -5.377398023774642 Energy: -4.244706605547123 Energy: -3.8263894181343487 Energy: -4.024228384446705 Energy: -5.3742903611898445 Energy: -4.578088264963863 Energy: -5.009255031857996 Energy: -4.428718515057546 Energy: -4.687747984429961 Energy: -4.578089839029333 Energy: -5.009885458506583 Energy: -4.4214409292307275 minimum gb energy = -5.681903039170874 eV minimum distance = 2.24461584220589 Angstroms sigma value = 365 ======================================== theta = 59.99999999999999 ======================================== Energy: -0.8063637628205282 Energy: -1.4290029458794233 Energy: -2.2603261874136935 Energy: -1.429003056400106 Energy: -0.8063637628325255 Energy: -1.429002886014885 Energy: -2.2027526197768657 Energy: -0.8063637628240568 Energy: -1.4290030514022762 Energy: -2.105158173456017 Energy: -1.4290029947508598 Energy: -0.8063637628240568 Energy: -1.4290030307464872 Energy: -1.9279213377625595 Energy: -0.8063637628226453 Energy: -1.4290030293843468 Energy: -2.259696866482007 Energy: -1.4290030377046536 Energy: -0.8063637628226453 Energy: -1.429003037378738 Energy: -2.241169270740436 Energy: -0.8063637628254682 Energy: -1.4290030084598062 Energy: -2.1701115853328257 Energy: -1.4290030379642311 Energy: -0.8063637628339368 Energy: -1.4290029964375042 Energy: -2.1508954935768343 Energy: -0.8063637628226453 Energy: -1.429003001906532 Energy: -2.0919297537273156 Energy: -1.4290029326501759 Energy: -0.8063637628219396 Energy: -1.429003044912517 Energy: -2.0901740155962085 Energy: -0.8063637628247625 Energy: -1.429002969008384 Energy: -2.1707323537071628 Energy: -1.4290029852983817 Energy: -0.8063637628240568 Energy: -1.4290030405989493 Energy: -2.154149427325112 Energy: -0.806363762823351 Energy: -1.429002839047327 Energy: -1.7303474803889027 Energy: -1.4290030051796405 Energy: -0.8063637628325255 Energy: -1.4290029304493164 Energy: -1.7303474796905263 Energy: -0.806363762823351 Energy: -1.4290030163314658 Energy: -2.1312618768239733 Energy: -1.4290029234036725 Energy: -0.8063637628254682 Energy: -1.4290030587434572 Energy: -2.15234119546384 Energy: -0.806363762823351 Energy: -1.4290028941249826 Energy: -1.730347478710727 Energy: -1.4290029959705086 Energy: -0.806363762823351 Energy: -1.429002910450972 Energy: -1.7303474788715678 Energy: -0.8063637628254682 Energy: -1.4290029946295397 Energy: -1.4921136329184288 Energy: -1.4290031207566953 Energy: -0.8063637628339368 Energy: -1.429003023256463 Energy: 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-0.8063637628247625 Energy: -1.429002920544663 Energy: -1.4921136380820075 Energy: -1.4290029996436011 Energy: -0.8063637628339368 Energy: -1.4290029753831748 Energy: -1.4921136413551157 Energy: -0.8063637628212338 Energy: -1.4290030626782444 Energy: -1.4921136324077104 Energy: -1.4290028882884338 Energy: -0.8063637628226453 Energy: -1.4290030743428732 Energy: -1.4921136405883164 Energy: -0.8063637628247625 Energy: -1.429003051146901 Energy: -1.4921136340879715 Energy: -1.4290029940631015 Energy: -0.8063637628226453 Energy: -1.429002989210586 Energy: -1.492113639864566 Energy: -0.8063637628212338 Energy: -1.4290029031344593 Energy: -1.492113633181535 Energy: -1.4290029941808926 Energy: -0.8063637628318198 Energy: -1.4290029672032425 Energy: -1.4921136408281654 Energy: -0.8063637628212338 Energy: -1.4290030009323784 Energy: -1.4921136383077422 Energy: -1.4290028904046388 Energy: -0.8063637628240568 Energy: -1.429003036028595 Energy: -1.4921136366577954 minimum gb energy = -2.2603261874136935 eV minimum distance = 2.34396953572897 Angstroms sigma value = 23