Model name: model_name=EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 a1: a1=[1, -1, 0] a2: a2=[1, 1, -2] a3: a3=[1, 1, 1] 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=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: 0.015055652025573277 Energy: -1.5163626529896705 Energy: 0.015055652025980387 Energy: -1.516362653021493 Energy: 0.015055652025980387 Energy: -1.516362653061684 Energy: 0.015055652025573277 Energy: -3.027326281944025 Energy: -3.5471589957782554 Energy: -3.073946444930368 Energy: -3.547158995685547 Energy: -1.7049452525172308 Energy: -3.547158995772692 Energy: -3.1002494168513115 Energy: -2.4909277384794333 Energy: -2.1334047452493428 Energy: -1.6882773285090331 Energy: -2.155924940742923 Energy: -1.65265894253552 Energy: -2.1330709022052488 Energy: -1.6526589593240062 Energy: -3.010675619591405 Energy: -3.547158995621494 Energy: -3.201048843260115 Energy: -3.5471589956954985 Energy: -3.2193428400221906 Energy: -3.547158995612742 Energy: -3.0725254224239564 Energy: 0.015055652025573277 Energy: -1.5163626529940355 Energy: 0.015055652025980387 Energy: -1.5163626530059775 Energy: 0.015055652025980387 Energy: -1.5163626530537226 Energy: 0.015055652025980387 Energy: -1.7055817833116405 Energy: -3.5471589957058347 Energy: -1.704854159487413 Energy: -3.547158995769095 Energy: -1.7055297356528252 Energy: -3.547158995733699 Energy: -1.7056325505494936 minimum gb energy = -3.5471589957782554 eV minimum distance = 2.37158130280102 Angstroms sigma value = 5 ======================================== theta = 24.43269767945453 ======================================== Energy: -1.8543690802150448 Energy: -1.9627148899453315 Energy: -1.854369080215531 Energy: -1.9627148899088582 Energy: -1.8543690802218533 Energy: -1.9627148904965457 Energy: -1.8543690802174762 Energy: -2.296150023415419 Energy: -2.292916606831827 Energy: -2.2961500232093104 Energy: -2.2929166071721134 Energy: -2.296150023326468 Energy: -2.2929166074681455 Energy: -2.2961500232136873 Energy: -2.3304190320376743 Energy: -2.7971045472047322 Energy: -2.3304190295094642 Energy: -2.7971045704678814 Energy: -2.330419031931216 Energy: -2.7971045408937125 Energy: -2.33041903173143 Energy: -2.818037546000025 Energy: -2.535244925417247 Energy: -2.8180375466902805 Energy: -2.5352449252996028 Energy: 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Energy: -0.984922378814777 Energy: -1.5682053558440425 Energy: -1.6222975234208914 Energy: -1.587365882502232 Energy: -1.622297886957684 Energy: -1.5910536580370724 Energy: -1.6222964042886163 Energy: -1.5905227584995596 Energy: -1.6222996066141997 Energy: -1.4427184994422024 Energy: -1.2640189549970822 Energy: -1.4427185016704038 Energy: -1.2427351728912037 Energy: -1.4427184967704034 Energy: -1.2818155246251772 Energy: -1.4427184977106078 Energy: -1.6915965926705363 Energy: -1.8684543414237258 Energy: -1.6699422986240744 Energy: -1.6888337359842536 Energy: -1.6926915103666773 Energy: -1.81509249869929 Energy: -1.748850116606112 Energy: -1.357169533596812 Energy: -1.3082576688514338 Energy: -1.357169536883874 Energy: -1.30825761216639 Energy: -1.357169540481287 Energy: -1.3082575784578647 Energy: -1.3571695391485628 Energy: -1.607940471144711 Energy: -1.9018817979832587 Energy: -1.454084391187146 Energy: -1.9018748535914183 Energy: -1.4530329078696285 Energy: -1.9018816669538092 Energy: -1.4749724496999428 minimum gb energy = -2.0012143999073038 eV minimum distance = 2.26916411699938 Angstroms sigma value = 113 ======================================== theta = 52.659006983369785 ======================================== Energy: -2.0625286011708335 Energy: -2.3879755517519707 Energy: -2.062528601125983 Energy: -2.3879755506805997 Energy: -2.0625286011244537 Energy: -2.3879755504442053 Energy: -2.0625286011305697 Energy: -2.386199718267262 Energy: -2.6999884109405197 Energy: -2.386199714183605 Energy: -2.7000177175832354 Energy: -2.3861997018907015 Energy: -2.700031975938914 Energy: -2.386199687854034 Energy: -2.1910948205539507 Energy: -2.37085995905626 Energy: -2.1911015557040185 Energy: -2.3708599590394406 Energy: -2.191091345849919 Energy: -2.3708599590430084 Energy: -2.191093965219769 Energy: -2.7416093860011364 Energy: -2.1343216915962446 Energy: -2.741609385873765 Energy: -2.1343216915962446 Energy: -2.7416093857810515 Energy: -2.1343216916186702 Energy: 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energy = -3.1415138598463774 eV minimum distance = 2.2848360666105 Angstroms sigma value = 365 ======================================== theta = 59.99999999999999 ======================================== Energy: -1.4237771606103973 Energy: -1.1082095198893362 Energy: -1.3643370479858135 Energy: -1.1083522981687883 Energy: -1.4203040540552256 Energy: -1.1508935353509715 Energy: -1.376640995949807 Energy: -1.7495374748282602 Energy: -0.9262956630625718 Energy: -1.3057365073360894 Energy: -0.8648069492642829 Energy: -1.8866615771031383 Energy: -0.8997489246006091 Energy: -2.534990685626154 Energy: -1.4421919738483902 Energy: -1.0974909728890438 Energy: -1.3546283936895411 Energy: -1.1133005047728155 Energy: -1.3282181079444864 Energy: -1.1053418932930341 Energy: -1.3879658473626244 Energy: -0.7755999167311454 Energy: -0.9376329793613919 Energy: -0.8790230468780103 Energy: -0.8468813594923655 Energy: -1.606741791412731 Energy: -1.0065694450820428 Energy: -2.047150377029536 Energy: 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Energy: -0.8670502084650704 Energy: -1.5867990051546201 Energy: -0.9083702566628852 Energy: -1.6777507815075416 minimum gb energy = -2.534990685626154 eV minimum distance = 2.27013012969117 Angstroms sigma value = 23