Model name: model_name=Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_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=3.627988576889038
cohesive_energy=4.340362246007757
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: -1.72571630673144e-17 eV

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

Energy: 0.01884283186954835
Energy: 0.3843019856471892
Energy: 0.384301985645754
Energy: 0.018842831865242812
Energy: 0.384301985645754
Energy: 0.384301985645754
Energy: 0.018842831860937277
Energy: 0.3843019856471892
Energy: 0.3843019856471892
Energy: 0.018842831865242812
Energy: 0.38610361057078685
Energy: -1.186894556580151
Energy: -2.0197166319586373
Energy: 0.3861036105693516
Energy: -1.1868945565830213
Energy: -2.0321408965896963
Energy: 0.38610361057078685
Energy: -1.1868945565830213
Energy: -2.01909721169925
Energy: 0.38610361057078685
Energy: -1.7177450788392628
Energy: -0.006099082061954009
Energy: -4.110119371270436
Energy: -2.4327231324908567
Energy: -0.006099082060518831
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Energy: -1.1865746106282176
Energy: -3.686446581776847
Energy: -3.8727230304895084
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Energy: 0.3861036105693516
Energy: -2.0167038285609356
Energy: -1.1868945565815863
Energy: 0.3861036105693516
Energy: -2.0194788410748266
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Energy: 0.38610361057078685
Energy: -2.032452054658482
Energy: -1.1868945565830213
Energy: 0.3861036105693516
Energy: 0.018842831860937277
Energy: 0.3843019856471892
Energy: 0.384301985645754
Energy: 0.018842831860937277
Energy: 0.3843019856471892
Energy: 0.3843019856471892
Energy: 0.018842831860937277
Energy: 0.3843019856471892
Energy: 0.384301985645754
Energy: 0.018842831865242812
Energy: 0.38610361057078685
Energy: -1.1868945565815863
Energy: -2.04302737443217
Energy: 0.38610361057078685
Energy: -1.1868945565815863
Energy: -2.033249465506937
Energy: 0.38610361057078685
Energy: -1.1868945565830213
Energy: -2.0418277382333776
Energy: 0.38610361057078685
Energy: -1.1858424687146558
Energy: -0.4206746019095812
Energy: -1.188419690141165
Energy: -1.186664454394751
Energy: -0.4206746014203809
Energy: -1.1884196901426
Energy: -1.186477690903489
Energy: -0.42067460209318625
Energy: -4.11011937107822
Energy: -1.1860351621717595

minimum gb energy = -4.110119371270436 eV
minimum distance =  2.36543027688225 Angstroms
sigma value = 3


========================================
theta = 23.07391806563098
========================================

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Energy: -7.426464656818065

minimum gb energy = -7.880433947751526 eV
minimum distance =  2.36291366517785 Angstroms
sigma value = 75


========================================
theta = 34.04773236999154
========================================

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