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
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: 0.021313174327573424
Energy: -1.4678505259501147
Energy: -0.8868763460385998
Energy: -0.8981072810265601
Energy: 1.1669898545171793
Energy: 0.3854323301570584
Energy: 0.007571863905615993
Energy: 19.018167547086453
Energy: -1.3666370044794265
Energy: -1.2757417670326956
Energy: -1.1484661142447958
Energy: -1.1409651637120912
Energy: -1.0543293228962547
Energy: -1.1213449840860144
Energy: 0.022689171757117134
Energy: -1.3692729494986822
Energy: -0.8181553881044676
Energy: -0.8421672151833873
Energy: -1.140183666423329
Energy: -1.2380718286066694
Energy: -0.9916250769668675
Energy: 0.023856400950222394
Energy: -1.2525565279444741
Energy: -1.310148261573944
Energy: -1.1455198230041364
Energy: -1.3655593441198743
Energy: -1.2392518426136645
Energy: -1.3208054416683257
Energy: -1.3077604353155372
Energy: -1.368286506861545
Energy: -1.276246768766511
Energy: -1.146897031670862
Energy: -1.1383132269336114
Energy: -1.053395075929247
Energy: -1.1200900435289363
Energy: 0.02218509494687766
Energy: -1.152635651352212
Energy: -1.313631843199523
Energy: -1.1439618155700353
Energy: -1.1349893632966885
Energy: -1.1226928576509996
Energy: -1.1223291178432855

minimum gb energy = -1.4678505259501147 eV
minimum distance =  2.32036782606408 Angstroms
sigma value = 5


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

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Energy: -0.9724544932010019
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Energy: -1.125363768523554

minimum gb energy = -1.4609050413762676 eV
minimum distance =  2.20397770743546 Angstroms
sigma value = 401


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

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minimum gb energy = -1.2221608573562213 eV
minimum distance =  2.17592674616057 Angstroms
sigma value = 311


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

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minimum gb energy = -0.14438755632477512 eV
minimum distance =  2.21738221947112 Angstroms
sigma value = 39


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

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Energy: -0.49881051242526536
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Energy: -0.4128508372324437
Energy: -0.2500030697155989
Energy: -0.6493769814086586
Energy: -0.37610507438138174

minimum gb energy = -0.6945863592143164 eV
minimum distance =  2.20265097224693 Angstroms
sigma value = 21


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

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Energy: -0.05567084526510498
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Energy: -0.3052923288257166
Energy: -0.16395077492630405

minimum gb energy = -0.42896526722491146 eV
minimum distance =  2.21415736693578 Angstroms
sigma value = 113


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

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minimum gb energy = -7.292175008231954 eV
minimum distance =  2.13030244883087 Angstroms
sigma value = 365


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

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Energy: -0.5915054232706873
Energy: -0.3536538210084115
Energy: -0.3528790180051503
Energy: -0.6688629049794461
Energy: -0.3565420530098528
Energy: -0.611933846699239
Energy: -0.5383920209024585
Energy: -0.7057547184988735
Energy: -0.7035956314823929
Energy: -0.7042107697654003
Energy: -0.7037148923317545
Energy: -0.7071077920549529
Energy: -0.6155797031804743
Energy: -0.5432390279244202
Energy: -0.6142935106232392
Energy: -0.7057810801186664
Energy: -0.7044040588215272
Energy: -0.6151866295213547
Energy: -0.5431076903085218
Energy: -0.611032378117481
Energy: -0.5432658112563
Energy: -0.6126047194127632
Energy: -0.6134411849399799
Energy: -0.6127875917399729
Energy: -0.6103080992279047
Energy: -0.5365585485258973
Energy: -0.6082743147367045
Energy: -0.5609008384283785
Energy: -0.7043542564516838
Energy: -0.7039076388308174
Energy: -0.7025723037395284
Energy: -0.7051104322136147
Energy: -0.7086545024045843
Energy: -0.5954936318992008
Energy: -0.39247052316271686
Energy: -0.5902037616339142
Energy: -0.6100910648795825
Energy: -0.6101668334983337
Energy: -0.6079437673401681
Energy: -0.35986298748035295
Energy: -0.6136544127144217
Energy: -0.5384526487107586
Energy: -0.696482876627109
Energy: -0.7055445204873807
Energy: -0.7038861153680921
Energy: -0.7040278385294648
Energy: -0.7079053078161638
Energy: -0.6155820155388386
Energy: -0.5390890172817528
Energy: -0.6157285571028309
Energy: -0.7054394355630531
Energy: -0.7050514340090025
Energy: -0.6753669220416234
Energy: -0.7078270961978982
Energy: -0.5946921227047173
Energy: -0.39250837348450307
Energy: -0.6086525578416869
Energy: -0.6092887662346117
Energy: -0.6096098723310485
Energy: -0.6069829042486012
Energy: -0.3908756914207851
Energy: -0.6171114048543611
Energy: -0.5633733103106325
Energy: -0.708710524384005
Energy: -0.7048857546936478
Energy: -0.7023531039337415
Energy: -0.7089410706284318
Energy: -0.7089281700878493
Energy: -0.6100901815706496
Energy: -0.5386391514366116
Energy: -0.6089620982750138
Energy: -0.6119808168808205
Energy: -0.6107581056701187
Energy: -0.6125076284599776
Energy: -0.5374366677561773

minimum gb energy = -0.7089410706284318 eV
minimum distance =  2.30419090520537 Angstroms
sigma value = 23