Model name: model_name=Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.658403441309929 cohesive_energy=3.892708434526503 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 Max. denominator: max_denominator=8 Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[9.72870491344212e-20, 1.88034654119508e-19, 2.46448412018514e-19, 3.0013574884721997e-19, 3.53749385550762e-19, 4.04035301385486e-19, 4.47627323243358e-19, 4.83900602237118e-19, 5.13207617226246e-19, 5.36365478294082e-19, 5.547841008785459e-19, 5.6960423474304595e-19, 5.81623763851314e-19, 5.91429084851394e-19, 5.994543876110999e-19, 6.05988063924552e-19, 6.11212761928026e-19, 6.152774840484839e-19, 6.18321619653084e-19, 6.20518203818298e-19, 6.22025852030892e-19, 6.22975942774854e-19, 6.23475821884662e-19, 6.2363123301816e-19, 6.23448584881884e-19, 6.2283014470116e-19, 6.21650942698536e-19, 6.197635786236839e-19, 6.170014261066679e-19, 6.132331066635e-19, 6.083721027559439e-19, 6.023222837859599e-19, 5.949218299135139e-19, 5.8584389710527e-19, 5.746863390260939e-19, 5.609316526232039e-19, 5.4365858633205e-19, 5.205039296174819e-19, 4.8676529405871e-19, 4.358769598096019e-19, 3.60251018331534e-19, 2.53707874347168e-19, 1.087472583797598e-19, -8.56725502792284e-20, -3.72307397502384e-19, -8.31367853205966e-19, -1.61714096376156e-18, -3.07928735994996e-18, -6.07359527123256e-18, -1.2797401885841339e-17, -2.9464348734586794e-17, -7.253886753967679e-17, -1.463338415604096e-16, -2.7431026368377396e-16] 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: 0.016585815346334888 Energy: -0.6847325551470735 Energy: -1.2506821133038584 Energy: -0.7471567671561806 Energy: 0.017832127588128112 Energy: 0.017452517594321173 Energy: -0.8708069103971198 Energy: -0.6825548908142439 Energy: -0.7639473805711612 Energy: 0.017612117361571596 Energy: -0.91306845638303 Energy: -0.8520820506733444 Energy: -1.3226401723803405 Energy: -0.6761359942145595 Energy: -0.672836649869592 Energy: -1.029265221866227 Energy: -0.8529882947059422 Energy: -0.7310203089473343 Energy: -0.6738662720313175 Energy: -0.6792074459015601 Energy: -1.2560053162276434 Energy: -1.0666918635433265 Energy: 0.02242207293782359 Energy: -0.6856678692072449 Energy: -0.7415918532594783 Energy: -1.25464637967417 Energy: -0.8939584316946468 Energy: 0.017242330562906454 Energy: -0.853936871087942 Energy: -0.7499521702313283 Energy: -0.6852472365934319 Energy: 0.017107605784797125 Energy: -0.8863056690099782 Energy: -0.8514313694093986 Energy: -0.7140225570283455 Energy: -0.68205851340151 Energy: 0.017270052813538276 Energy: -0.9675331024681424 Energy: -0.849721395067589 Energy: -0.803007096167964 Energy: -0.6877036220678417 Energy: -0.7352655326391702 Energy: -0.8541575275768788 Energy: -0.9911796045178736 Energy: 0.017208340056898357 Energy: -0.9777913934762162 Energy: -1.2380363130393814 Energy: -0.8037693466967778 Energy: -0.8844409212149099 Energy: -0.853393769846444 Energy: -1.2544789193624497 Energy: -0.6798271569485324 Energy: -0.68450943099462 Energy: 0.02184394492677627 Energy: -0.8733249631653383 Energy: -1.1926391813584503 Energy: -1.1108601652531733 Energy: -0.6831805886911594 Energy: 0.020804999956809102 Energy: -0.9683517939972934 Energy: -0.9701043241714397 Energy: -0.6690889007563634 Energy: -0.6944127110857742 Energy: -1.2829977498755032 Energy: -0.8501521725277851 Energy: -0.8878745992914805 Energy: -0.669612388920596 Energy: -0.6847135302274416 Energy: -1.2364209513248674 Energy: -0.851820514403864 minimum gb energy = -1.3226401723803405 eV minimum distance = 2.36204380142193 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: -4.9750339771441965 Energy: -4.335422281951232 Energy: -3.20089224809043 Energy: -5.130055218388622 Energy: -5.1615983054128 Energy: -2.3215118275690774 Energy: -4.200615372319259 Energy: -3.9759543205133157 Energy: -3.7636112356956293 Energy: -5.664086733092508 Energy: -2.439306040301069 Energy: -2.0845368375963327 Energy: -4.634365815289615 Energy: -4.6214562646807575 Energy: -5.218121016402381 Energy: -2.818015191485483 Energy: -4.412194910755669 Energy: -3.3947938688154453 Energy: -4.3755113528688225 Energy: -2.5212497321794904 Energy: -3.739492991603295 Energy: -3.9579902592630236 Energy: -2.430658869527165 Energy: -6.078271985057245 Energy: -5.2424824981617695 Energy: -5.49943108574612 Energy: -2.309993257289395 Energy: -2.9665290796881307 Energy: -6.6501496479788225 Energy: -4.2757407524022035 Energy: -3.7562568767644273 Energy: -4.154237113614313 Energy: -3.8040387175946146 Energy: -3.558991065803811 Energy: -5.377060033286322 Energy: -4.316509547585469 Energy: -2.0829654299146014 Energy: -2.1726937465053284 Energy: -2.140348554662978 Energy: -2.425691134356684 Energy: -2.709233612855514 Energy: -2.804365532369097 Energy: -3.591831163793846 Energy: -3.6686249249198797 Energy: -2.27773740730576 Energy: -2.840110049928472 Energy: -2.6063669987478133 Energy: -3.2582400156220377 Energy: -4.280590508520937 Energy: -3.5666875716413227 Energy: -2.806570577128782 Energy: -2.257643040127576 Energy: -3.2697904230847916 Energy: -4.112402912113538 Energy: -4.511963958516806 Energy: -2.7866473088584534 Energy: -2.3375740256707727 Energy: -3.662476341542166 Energy: -3.4036126538639766 Energy: -4.448792804499369 Energy: -2.5880440472778248 Energy: 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