Model name: model_name=Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000
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=3.522514119744301
cohesive_energy=4.283954346198121
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: 0.021362946940764373
Energy: 0.5961130860085514
Energy: -1.4160233424094535
Energy: 0.5961039060898449
Energy: 0.021362946940764373
Energy: 0.5961142318402164
Energy: -1.4157028444245339
Energy: 0.9334545854882463
Energy: 0.0046696365732085115
Energy: 0.18386150064224452
Energy: 0.004701422757480961
Energy: 0.9334545854882463
Energy: 0.0046696365732085115
Energy: 0.1838615006448814
Energy: 0.021362946940764373
Energy: 0.17991794247286408
Energy: -1.0636522962360624
Energy: 0.18270072015612854
Energy: 0.021362946940764373
Energy: 0.1808353684787764
Energy: -1.4161387686550615
Energy: 0.9334545854882463
Energy: 0.0046696365732085115
Energy: 0.18386150064224452
Energy: 0.004701422757480961
Energy: 0.9334545854882463
Energy: 0.0046696365732085115
Energy: 0.18386150064224452
Energy: 0.021362946940764373
Energy: 0.1810755796542103
Energy: -1.0610814702397044
Energy: 0.19138374658180837
Energy: 0.021362946940764373
Energy: 0.18071397727503197
Energy: -1.0593995731158714
Energy: 0.9334545854882463
Energy: 0.0046696365732085115
Energy: 0.18386150064224452
Energy: 0.004701422757480961
Energy: 0.9334545854882463
Energy: 0.0046696365732085115
Energy: 0.18386150064224452

minimum gb energy = -1.4161387686550615 eV
minimum distance =  2.40434593516983 Angstroms
sigma value = 5


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

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minimum gb energy = -2.0278258927492696 eV
minimum distance =  2.20243848581928 Angstroms
sigma value = 401


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

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Energy: -0.8374994317482374
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Energy: -1.1369001433509343
Energy: -0.8691895340530132

minimum gb energy = -1.1369001433509343 eV
minimum distance =  2.20939776802256 Angstroms
sigma value = 311


========================================
theta = 32.20422750397202
========================================

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Energy: -0.011785351499662877
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Energy: 0.2092467788482046
Energy: 0.13807684053003272
Energy: 0.18218488716625622
Energy: 0.09378943089075734
Energy: 0.20924677884947132

minimum gb energy = -0.9906632169166067 eV
minimum distance =  2.21355844848464 Angstroms
sigma value = 39


========================================
theta = 38.21321070173819
========================================

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Energy: -0.012184289291716147
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Energy: -0.011055108934151481
Energy: -0.26055052827926267

minimum gb energy = -0.4732454208340026 eV
minimum distance =  2.2151781103804 Angstroms
sigma value = 21


========================================
theta = 46.82644889274107
========================================

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Energy: -0.007215796885379847
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Energy: -0.006917710077330018
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minimum gb energy = -0.2721082388560246 eV
minimum distance =  2.21952386514259 Angstroms
sigma value = 113


========================================
theta = 52.659006983369785
========================================

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minimum gb energy = -1.55489969779477 eV
minimum distance =  2.23601956251534 Angstroms
sigma value = 365


========================================
theta = 59.99999999999999
========================================

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Energy: -0.7614660666596714
Energy: -0.8066920995377697
Energy: -0.8093182748690693
Energy: -0.8066920995385307
Energy: -0.7614660666893583
Energy: -0.8093182748629798
Energy: -0.8066920995385307
Energy: -0.7614660667410859
Energy: -0.8066920995377697
Energy: -0.809318274864502
Energy: -0.806692099539292
Energy: -0.7614660668384857
Energy: -0.8093182748622185
Energy: -0.8066920995377697
Energy: -0.7614660667920521
Energy: -0.8066920995385307
Energy: -0.8093182748614919
Energy: -0.8066920995385307
Energy: -0.7614660667753401

minimum gb energy = -0.8093182748690693 eV
minimum distance =  2.31112850508106 Angstroms
sigma value = 23