Model name: model_name=Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
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=3.627988576889038
cohesive_energy=4.340362246007757
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: -1.72571630673144e-17 eV

========================================
theta = 0.0
========================================

Energy: 0.020401165158500194
Energy: 0.7519311407700703
Energy: -0.6406562078199529
Energy: 0.752132406245598
Energy: 0.020401165158500194
Energy: 0.7519311407700703
Energy: 0.45965030775647187
Energy: 0.6707665490997067
Energy: -0.4323658688964169
Energy: 0.04263210887417578
Energy: -0.4326020398745735
Energy: 0.6707665491021925
Energy: -0.43254750716452617
Energy: 0.04263210887417578
Energy: 0.020401165158500194
Energy: 0.7519311407700703
Energy: -1.0287565431433097
Energy: 0.752132406245598
Energy: 0.020401165158500194
Energy: 0.7519311407700703
Energy: 0.459650311180383
Energy: 0.6707665491021925
Energy: -0.43258931484165924
Energy: 0.042632108871689986
Energy: -0.43262679838642587
Energy: 0.6707665490997067
Energy: -0.43260182536050185
Energy: 0.04263210887417578
Energy: 0.020401165158500194
Energy: 0.7519311407725562
Energy: 0.4596503103828357
Energy: 0.752132406245598
Energy: 0.020401165158500194
Energy: 0.7519311407725562
Energy: 0.4596503119953876
Energy: 0.6707665491021925
Energy: -0.43263206023444695
Energy: 0.04263210887417578
Energy: -0.43260601565457524
Energy: 0.6707665491021925
Energy: -0.4325906626246553
Energy: 0.042632108871689986

minimum gb energy = -1.0287565431433097 eV
minimum distance =  2.39909442711906 Angstroms
sigma value = 5


========================================
theta = 24.43269767945453
========================================

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minimum gb energy = -13.115243863062378 eV
minimum distance =  2.14145320979022 Angstroms
sigma value = 401


========================================
theta = 27.79577249602797
========================================

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