Model name: model_name=Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_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=3.6583647802472123
cohesive_energy=4.002359371913126
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=60.0
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: 0.018460814347556576
Energy: -1.783809313568142
Energy: 0.6077530574205801
Energy: 0.05266802516165641
Energy: 0.23809512381006553
Energy: -0.7473753178960474
Energy: -0.7279219937018788
Energy: -0.9215281889763337
Energy: -2.06609751213316
Energy: -1.239139775006028
Energy: -1.8228433007402214
Energy: -1.7741731950176356
Energy: -1.0397198803258794
Energy: -1.5079629885159647
Energy: 0.01973729423861301
Energy: -2.075024964427389
Energy: -2.4821324122278967
Energy: -1.7227604388726079
Energy: -1.7871866978484985
Energy: -1.6022408226886025
Energy: -1.4719095247723273
Energy: 0.019611794339485733
Energy: -2.091654878731379
Energy: -2.2079439033691037
Energy: -1.8884838203330683
Energy: -1.7699290195405242
Energy: -1.8575821613589372
Energy: -1.686879142632259
Energy: -1.4151146876699512
Energy: -1.9988197442337696
Energy: -1.166684222977549
Energy: -1.64120276248212
Energy: -1.9158985410862022
Energy: -1.0399479244550065
Energy: -1.461634623211856
Energy: 0.021959414334736038
Energy: -2.0270738327478663
Energy: -2.4286402768936823
Energy: -1.7285675028045215
Energy: -1.8291268801657266
Energy: -1.6027348491540472
Energy: -1.5537982017589618

minimum gb energy = -2.4821324122278967 eV
minimum distance =  2.38582959602789 Angstroms
sigma value = 5


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

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Energy: -5.007965096489108

minimum gb energy = -5.429959295699673 eV
minimum distance =  2.19179155959992 Angstroms
sigma value = 401


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

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Energy: -4.251065919240051

minimum gb energy = -4.487404865679282 eV
minimum distance =  2.1976472381829 Angstroms
sigma value = 311


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

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minimum gb energy = -2.1539635564831174 eV
minimum distance =  2.20556250574272 Angstroms
sigma value = 39


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

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Energy: -1.7778785583160575
Energy: -3.0544765610518008
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Energy: -1.625954548364348
Energy: -1.389605940030636
Energy: -2.916176819265606
Energy: -1.2999848907971092

minimum gb energy = -3.0544765610518008 eV
minimum distance =  2.23861403937974 Angstroms
sigma value = 21


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

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Energy: -1.1861687464664563
Energy: -1.3572744415911393

minimum gb energy = -2.1166402153091144 eV
minimum distance =  2.2217817314998 Angstroms
sigma value = 113


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

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minimum gb energy = -6.333036434981579 eV
minimum distance =  2.23190937013048 Angstroms
sigma value = 365


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

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Energy: -2.0792950985639194
Energy: -1.9509547665504456
Energy: -1.5901444384025372
Energy: -2.5559491947606032
Energy: -2.1805768182328924
Energy: -1.9680413879409278
Energy: -1.8666194495704116
Energy: -1.8718612546483793
Energy: -2.1103744242102778
Energy: -1.8503502321491645
Energy: -2.133047794776761
Energy: -1.5792851957498166
Energy: -2.1268684585778446
Energy: -1.759331080579325
Energy: -2.097568790769445
Energy: -1.879974834270221
Energy: -1.543744172458944
Energy: -1.5151132243418062
Energy: -1.7898430392517584
Energy: -1.6152285191900868
Energy: -2.1716823587830607
Energy: -1.3319873613763273
Energy: -2.7746538658672195
Energy: -2.083049966978783
Energy: -2.114862794653949
Energy: -1.7907266938602286
Energy: -1.6048698614519863
Energy: -2.223698461205471
Energy: -2.2113080498549547
Energy: -1.5846874783209324
Energy: -1.8929029390577077
Energy: -2.1375314270574584
Energy: -1.5636191922598186
Energy: -2.2686356729124557
Energy: -1.7934454807114142
Energy: -1.860836082127835
Energy: -1.9462125420686334
Energy: -1.6049219698528736
Energy: -2.560035754973627
Energy: -1.6346603513749673
Energy: -2.1081567280013815
Energy: -1.8664939692483506
Energy: -1.8707262135869782
Energy: -1.8417015784703894
Energy: -1.3304776013088166
Energy: -1.4590501012419879
Energy: -1.576688275168839
Energy: -2.2015691954158796
Energy: -1.6560481758977748
Energy: -2.0779913030948984
Energy: -1.8990600582289894
Energy: -1.4422732109788052

minimum gb energy = -2.7746538658672195 eV
minimum distance =  2.32245636729514 Angstroms
sigma value = 23