Model name: model_name=Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 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=3.6583647802472123 cohesive_energy=4.002359371913126 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 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: 0.017067065788831007 Energy: 0.0677969455507865 Energy: 0.0677969455507865 Energy: 0.017067065787419563 Energy: 0.0677969455507865 Energy: 0.0677969455507865 Energy: 0.017067065787419563 Energy: 0.0677969455507865 Energy: 0.0677969455507865 Energy: 0.017067065788831007 Energy: 0.0651999492109896 Energy: 0.022041272456104835 Energy: 0.062169907745695724 Energy: 0.0651999492109896 Energy: 0.022041272456104835 Energy: 0.062169907745695724 Energy: 0.0651999492109896 Energy: 0.022041272456104835 Energy: 0.062169907745695724 Energy: 0.0651999492109896 Energy: 0.4867235209979337 Energy: -0.11016987630715197 Energy: -0.11016987630715197 Energy: 0.4868518999178504 Energy: -0.11016987630715197 Energy: -0.11016987630715197 Energy: -0.6852159779603924 Energy: -0.11016987630715197 Energy: -0.11016987630715197 Energy: -0.732957020774318 Energy: 0.0651999492109896 Energy: 0.062169907745695724 Energy: 0.022041272456104835 Energy: 0.0651999492109896 Energy: 0.062169907745695724 Energy: 0.022041272456104835 Energy: 0.0651999492109896 Energy: 0.062169907745695724 Energy: 0.022041272456104835 Energy: 0.0651999492109896 Energy: 0.017067065787419563 Energy: 0.0677969455507865 Energy: 0.0677969455507865 Energy: 0.017067065787419563 Energy: 0.0677969455507865 Energy: 0.0677969455507865 Energy: 0.017067065787419563 Energy: 0.0677969455507865 Energy: 0.0677969455507865 Energy: 0.017067065788831007 Energy: 0.0651999492109896 Energy: 0.022041272456104835 Energy: 0.062169907745695724 Energy: 0.0651999492109896 Energy: 0.022041272456104835 Energy: 0.062169907745695724 Energy: 0.0651999492109896 Energy: 0.022041272456104835 Energy: 0.062169907745695724 Energy: 0.0651999492109896 Energy: 0.48656303178459714 Energy: -0.11016987630715197 Energy: -0.11016987630715197 Energy: 0.4868481439939803 Energy: -0.11016987630715197 Energy: -0.1101698763057405 Energy: -2.8480757227708815 Energy: -0.11016987630715197 Energy: -0.11016987630715197 Energy: -0.687017891951012 minimum gb energy = -2.8480757227708815 eV minimum distance = 2.34865915511083 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: -1.5852137693471424 Energy: -3.578709508167731 Energy: -2.2415724380623527 Energy: -1.7035540914499754 Energy: -3.39071839300336 Energy: -2.244013788116248 Energy: -1.5852135600060644 Energy: -3.5911015139804405 Energy: -2.2497444124230914 Energy: -1.698764952441678 Energy: -2.122543393840853 Energy: -2.9433449591594147 Energy: -3.382807050606141 Energy: -2.122543386698094 Energy: -2.943294589553724 Energy: -3.382806569193938 Energy: -2.122543387348133 Energy: -2.9433075533502704 Energy: -3.3828055304203284 Energy: -2.1225433826762883 Energy: -3.2791881722778604 Energy: -3.440433261688495 Energy: -2.4049673294987524 Energy: -3.655003133349696 Energy: -3.4370657634034094 Energy: -2.4049085573489997 Energy: -3.2881296434262386 Energy: -3.39089798928901 Energy: -2.4044023366608385 Energy: -3.7271561521326677 Energy: -1.9512729467939707 Energy: -3.2854382407731393 Energy: 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