Model name: model_name=Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000
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=3.522514119744301
cohesive_energy=4.283954346198121
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=[5.41683102542328e-20, 2.48973442393698e-19, 3.84366981026502e-19, 4.2615975852439194e-19, 4.75500390145056e-19, 5.218882102292579e-19, 5.62182952574358e-19, 5.92210947048786e-19, 6.13508681044548e-19, 6.279426903402539e-19, 6.36652122522678e-19, 6.415676004357899e-19, 6.46196288731416e-19, 6.526466518599e-19, 6.59362976309628e-19, 6.653759452170299e-19, 6.70437221203836e-19, 6.746333218082819e-19, 6.78158110403082e-19, 6.81120534999348e-19, 6.8347253029806e-19, 6.85108352641374e-19, 6.86024797676022e-19, 6.86311587293508e-19, 6.860296042059239e-19, 6.851323852908839e-19, 6.836359523147279e-19, 6.81615607579254e-19, 6.791514599161619e-19, 6.7627074632823e-19, 6.7285811009781e-19, 6.678320819969519e-19, 6.580123414071659e-19, 6.36874825074804e-19, 6.066177193417139e-19, 5.653889080189919e-19, 5.09447308666248e-19, 4.5607560063444e-19, 4.1340963687101995e-19, 3.6413789884561797e-19, 2.48371023979314e-19, -9.271427680332179e-20, -1.113621708641112e-18, -3.49545274063146e-18, -7.78766792135112e-18, -1.438128166268106e-17, -2.3225472921790798e-17, -3.58281943248348e-17, -5.76937397196864e-17, -7.09886014286184e-17, -7.09998166650564e-17, -7.10643843834066e-17, -7.1257606885467e-17, -7.16648801858298e-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: 0.019688267041958925
Energy: 0.08972126216928585
Energy: 0.09001505751883496
Energy: 0.09039909880738306
Energy: 0.024933029834351472
Energy: 0.021016997925205394
Energy: 0.08924894544189005
Energy: 0.08960887595813417
Energy: 0.09030745565672205
Energy: 0.023936512306409006
Energy: 0.09403528851658557
Energy: 0.09320370849676231
Energy: 0.09081190617186347
Energy: 0.09426431381005868
Energy: 0.09485855582639552
Energy: 0.0907584791989949
Energy: 0.0935497775161124
Energy: 0.09138907453600148
Energy: 0.09454963168352641
Energy: 0.0939965494715437
Energy: 0.09361886365629114
Energy: 0.026143145025371187
Energy: 0.020335224377217444
Energy: 0.09204975328617596
Energy: 0.09074657397859145
Energy: 0.09255684924201524
Energy: 0.025396917399298193
Energy: 0.020314873334393867
Energy: 0.09178774040249536
Energy: 0.09011458462401416
Energy: 0.09265849078542242
Energy: 0.02086956939098125
Energy: 0.02892424019698285
Energy: 0.09344321910686022
Energy: 0.09167917362770951
Energy: 0.09346615718457099
Energy: 0.021374318291318722
Energy: 0.02031906201565687
Energy: 0.09396395580880097
Energy: 0.09204476272565497
Energy: 0.09255822930978655
Energy: 0.09099146626602427
Energy: 0.0928547216869226
Energy: 0.027726909473813486
Energy: 0.020298998354340927
Energy: 0.09228383047226575
Energy: 0.09145376552262686
Energy: 0.09193751031459031
Energy: 0.025909753197595076
Energy: 0.09533526407649386
Energy: 0.09353885032819843
Energy: 0.09172251409016288
Energy: 0.09341970603932925
Energy: 0.020688484692975607
Energy: 0.028219438974418073
Energy: 0.09229395707898627
Energy: 0.0897722879798243
Energy: 0.09222793804668111
Energy: 0.021218383628269784
Energy: 0.02957565444548081
Energy: 0.02866293136009826
Energy: 0.09620308833738882
Energy: 0.09372533522002324
Energy: 0.09109188395405177
Energy: 0.09215988596935415
Energy: 0.02750884090057177
Energy: 0.09590793474634735
Energy: 0.09344937666610906
Energy: 0.09175260510892463
Energy: 0.0915887169616224

minimum gb energy = 0.019688267041958925 eV
minimum distance =  2.43538127878608 Angstroms
sigma value = 3


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

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Energy: -2.189315578040212
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Energy: -2.561576304705568
Energy: -2.616782666778827
Energy: -2.0199090614332627
Energy: -2.004756924768809

minimum gb energy = -2.996425891789696 eV
minimum distance =  2.11733667739553 Angstroms
sigma value = 75


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

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minimum distance =  2.17916574006385 Angstroms
sigma value = 105


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

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minimum gb energy = -1.2660250480697586 eV
minimum distance =  2.19080395979557 Angstroms
sigma value = 165


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

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Energy: -1.082976001155465

minimum gb energy = -1.3441773353937703 eV
minimum distance =  2.25038837848053 Angstroms
sigma value = 41


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

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minimum distance =  2.26306116878278 Angstroms
sigma value = 185


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

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minimum gb energy = -3.3422277992682994 eV
minimum distance =  2.3442534339547 Angstroms
sigma value = 33


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

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minimum gb energy = -1.4188756358194579 eV
minimum distance =  2.23015046104268 Angstroms
sigma value = 219


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

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minimum gb energy = -0.5669083808398819 eV
minimum distance =  2.24844989441988 Angstroms
sigma value = 15


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

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Energy: -1.4601089993297989

minimum gb energy = -1.8529156951616266 eV
minimum distance =  2.22931173538832 Angstroms
sigma value = 293


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

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minimum gb energy = -1.6175206252476804 eV
minimum distance =  2.14529220742593 Angstroms
sigma value = 293


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

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Energy: -0.46419127459872356

minimum gb energy = -1.3438517436716313 eV
minimum distance =  2.21439660687909 Angstroms
sigma value = 15


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

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minimum gb energy = -1.4941332921063362 eV
minimum distance =  2.1981047294974 Angstroms
sigma value = 437


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

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minimum gb energy = -1.1326684931904465 eV
minimum distance =  2.27678110046712 Angstroms
sigma value = 33