Model name: model_name=Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[1.0232253007741979e-19, 1.9428314299210798e-19, 2.53898533366614e-19, 3.0887882673895796e-19, 3.6379182869267398e-19, 4.1531142053557793e-19, 4.60053805216662e-19, 4.97378112082326e-19, 5.27651239581756e-19, 5.516999108580959e-19, 5.709148152296579e-19, 5.8641266981034e-19, 5.989897563872399e-19, 6.09229267255134e-19, 6.17571800988372e-19, 6.24308953734342e-19, 6.2962337362931995e-19, 6.33670471806804e-19, 6.365976485171219e-19, 6.38608380192792e-19, 6.3991735850277e-19, 6.4069441417026e-19, 6.410789365624199e-19, 6.41197497633336e-19, 6.41043688676472e-19, 6.404861312078399e-19, 6.39374220623844e-19, 6.375269109648419e-19, 6.34735919268414e-19, 6.308906953468139e-19, 6.2599444355331e-19, 6.200615834776079e-19, 6.1308089988327e-19, 6.04855325044314e-19, 5.949570777994619e-19, 5.82825396326814e-19, 5.675486421216239e-19, 5.47124094391392e-19, 5.17930833943278e-19, 4.751975787612299e-19, 4.1413862723948997e-19, 3.3286821747983995e-19, 2.31748441401564e-19, 1.152609074852868e-19, -8.68060902477834e-21, -1.542844828889712e-19, -3.48524687547288e-19, -6.210036633383999e-19, -1.0558055626265878e-18, -1.8546796715184e-18, -3.34249293738348e-18, -6.1790825808151195e-18, -1.1941695367388279e-17, -2.5027120546723798e-17]
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: 0.017053369827070744
Energy: -2.3872295862159043
Energy: -0.8362490891143609
Energy: -0.7196706945312226
Energy: 0.017985354129433154
Energy: 0.017716386634689937
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Energy: 0.01795363266172844
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Energy: -1.2332981396657778
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Energy: -0.8798901455788302
Energy: -1.022853539872295
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Energy: -0.9265106120689314
Energy: 0.02007903696316484
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Energy: -0.8624198308790436
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Energy: -0.7293984899278612
Energy: -0.7720846755846427
Energy: -0.897474173676004
Energy: -0.6918583312915909
Energy: -0.7314973942856804
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Energy: 0.0178198466711779
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Energy: -0.8106260592837087
Energy: -0.889214981107207
Energy: -1.0197230215284128
Energy: -0.7336629564949243
Energy: -1.2508348807976524
Energy: -0.6935591499899846
Energy: -1.1403600835501835
Energy: 0.020364748303283418
Energy: -0.9093843765056326
Energy: -0.8842751764212311
Energy: -1.151801494041102
Energy: -1.0195439207921302
Energy: 0.020312449124297607
Energy: -1.0245720954795068
Energy: -0.9170466587126188
Energy: -0.7391607365349077
Energy: -0.8791332978212484
Energy: -1.3601909945540862
Energy: -1.0279784815536024
Energy: -0.9312135494464838
Energy: -1.1233082272221213
Energy: -0.8766333420427385
Energy: -1.216088917407729
Energy: -1.0914545289220068

minimum gb energy = -2.3872295862159043 eV
minimum distance =  2.34847651913909 Angstroms
sigma value = 3


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

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Energy: -3.9792520076354423

minimum gb energy = -7.050729792201749 eV
minimum distance =  2.20357007217768 Angstroms
sigma value = 75


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

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minimum distance =  2.19701077592889 Angstroms
sigma value = 105


========================================
theta = 38.572650822227786
========================================

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minimum gb energy = -3.560891148124626 eV
minimum distance =  2.21834713125933 Angstroms
sigma value = 165


========================================
theta = 44.41530859719298
========================================

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Energy: -2.863124143531774

minimum gb energy = -4.113057754743152 eV
minimum distance =  2.13207538941485 Angstroms
sigma value = 41


========================================
theta = 52.20027756457278
========================================

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minimum distance =  2.28581784347264 Angstroms
sigma value = 185


========================================
theta = 62.96430821058772
========================================

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minimum gb energy = -3.4828168773123522 eV
minimum distance =  2.25586850327054 Angstroms
sigma value = 33


========================================
theta = 69.97282751604145
========================================

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minimum gb energy = -3.111317824424347 eV
minimum distance =  2.2807977150911 Angstroms
sigma value = 219


========================================
theta = 78.46304096718453
========================================

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minimum gb energy = -1.36752662923566 eV
minimum distance =  2.2697743907829 Angstroms
sigma value = 15


========================================
theta = 88.83061719438597
========================================

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minimum gb energy = -7.142565271894203 eV
minimum distance =  2.23397025801858 Angstroms
sigma value = 293


========================================
theta = 91.16938280561406
========================================

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minimum gb energy = -3.788095265853922 eV
minimum distance =  2.26364210719737 Angstroms
sigma value = 293


========================================
theta = 101.5369590328155
========================================

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minimum gb energy = -3.880761172030175 eV
minimum distance =  2.25927417734762 Angstroms
sigma value = 15


========================================
theta = 110.02717248395858
========================================

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minimum gb energy = -3.4476761412939596 eV
minimum distance =  2.20042891399185 Angstroms
sigma value = 437


========================================
theta = 117.03569178941231
========================================

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minimum gb energy = -3.8972529686743407 eV
minimum distance =  2.24328922708604 Angstroms
sigma value = 33