Model name: model_name=Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_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=3.6122690513730054
cohesive_energy=4.26123621847027
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=[0.0, 0.0, 1.5743900846365378e-20, 1.7571872233394998e-19, 3.38028828417954e-19, 4.45465986964092e-19, 5.017760869426559e-19, 5.286926543938559e-19, 5.5183769804862e-19, 5.722269978929039e-19, 5.902018175497499e-19, 6.06032924870304e-19, 6.199366137001559e-19, 6.32095532175582e-19, 6.426602849001779e-19, 6.51762250357932e-19, 6.595119787365899e-19, 6.66005600634192e-19, 6.713264292357059e-19, 6.755481646662961e-19, 6.787380983445899e-19, 6.80953908629412e-19, 6.822500695263181e-19, 6.8267144198106e-19, 6.822180259936379e-19, 6.80750432196894e-19, 6.780876146311859e-19, 6.74016483804192e-19, 6.682758849245699e-19, 6.60543780488886e-19, 6.50342721860208e-19, 6.3717763645863e-19, 6.204701385192779e-19, 5.995216790297279e-19, 5.734478564880119e-19, 5.411351581335e-19, 5.011608511152e-19, 4.51736906309568e-19, 3.9066834172802395e-19, 3.153083615712e-19, 2.2204565970605996e-19, 1.0547545347546839e-19, -4.12618161613824e-20, -2.275891908597e-19, -4.7127224600793e-19, -8.1481897075338e-19, -1.28771742604482e-18, -1.9211700018294e-18, -2.75859568488852e-18, -3.95739230774634e-18, -5.83701786945612e-18, -8.91636931647144e-18, -1.492480406399922e-17, -2.90625228347796e-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: 0.020157595439157548
Energy: 0.06739849211267028
Energy: 1.3911789026939883
Energy: 1.377929331800614
Energy: 1.1276633358789536
Energy: 0.4298324859041726
Energy: 0.06799699572053507
Energy: 0.02097450353092292
Energy: 0.44740848467251365
Energy: 0.5340981216550098
Energy: 0.8734720540928551
Energy: 0.44816580742273715
Energy: 0.0675948789594465
Energy: 0.08312501112686553
Energy: 0.022979696468902747
Energy: 0.44786196214099677
Energy: 0.9267490304764441
Energy: 0.8751582356779293
Energy: 0.44892594106650835
Energy: 0.09708002607622547
Energy: 0.10159314071530041
Energy: 0.022979933842374532
Energy: 0.41238978850787594
Energy: 0.16889024265144664
Energy: 1.3190708134910432
Energy: 0.8143836481763066
Energy: 0.07413757141692044
Energy: 0.11589063073332309
Energy: 0.0441852647434104
Energy: 0.8064832357367941
Energy: 0.5353717960337874
Energy: 0.8640531507494063
Energy: 0.4479897596381536
Energy: 0.06914668024212198
Energy: 0.06897615179184095
Energy: 0.020833706916561424
Energy: 0.44761804210986683
Energy: 0.36769917057818674
Energy: 0.8717140603323951
Energy: 0.45009818854652844
Energy: 0.09631290961030638
Energy: 0.10072970488534781

minimum gb energy = 0.020157595439157548 eV
minimum distance =  2.39957612349665 Angstroms
sigma value = 5


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

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Energy: -1.0961723888506876
Energy: 1.1933736641819843
Energy: 1.2074537682129765
Energy: 1.3297235285894566
Energy: 1.0291406427582837
Energy: 1.140844651206044
Energy: 0.9582083586961797
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Energy: 1.0490187200294192
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Energy: 0.8290040268058375
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Energy: 1.281500975992343
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Energy: 1.164832411694775
Energy: 1.2398102108213567
Energy: -1.2444495609593473
Energy: 1.0053160687374851

minimum gb energy = -1.6356354035593639 eV
minimum distance =  2.20771119456434 Angstroms
sigma value = 401


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

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Energy: 0.7684417205948105
Energy: 1.159968693121737
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Energy: 0.919252418677072
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Energy: 0.8548524823873066
Energy: 1.0447118975955434
Energy: 1.0283972606066085
Energy: 1.1125926504111576
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Energy: 1.1837922534272933
Energy: 1.274388167273775
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Energy: 1.1745995563372167
Energy: -0.4568215187640643
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Energy: 1.27011879333598
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Energy: 1.1907241646654756
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Energy: 1.0399828554170394
Energy: 0.9640361190865885
Energy: 1.2729351442858525
Energy: 1.3993327248897567
Energy: 1.2848641395674296
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Energy: 0.9641543507904813
Energy: 1.2533262082688712
Energy: 0.6877774518543037
Energy: 1.280394434601041
Energy: 0.9908784066680575
Energy: 1.2956145044252483
Energy: 0.9265099607576985
Energy: 0.9238835707421724
Energy: -1.4512152449631825
Energy: -1.3601807761684515
Energy: 1.1073560792070156
Energy: 1.142042131937448
Energy: 1.0606893279712801
Energy: 1.0826853726371783
Energy: 0.977283107489597
Energy: 1.0929175631002093
Energy: 1.0919732082105602
Energy: 1.0924937827891608
Energy: 1.0599605461186685
Energy: 1.325266134024728
Energy: 1.4201272499427309
Energy: 1.44424686148062
Energy: -1.6647686033645304
Energy: 1.1779842172962909
Energy: 1.2482330964178998
Energy: 1.1433691198463267
Energy: 0.7733409704259944
Energy: 1.4227031756958397
Energy: -1.1729106402943492
Energy: 1.0929367300062813
Energy: 0.9794063441817591
Energy: 1.2450155515376955
Energy: 0.9582109112297725
Energy: 0.9099275479915476
Energy: 1.4862015638192843
Energy: 0.7364214037701653
Energy: 1.1331686027811914
Energy: 0.9227310404844875

minimum gb energy = -1.7575718885173992 eV
minimum distance =  2.23373344038487 Angstroms
sigma value = 311


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

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Energy: 1.1371498460508682
Energy: 0.48003038910931545
Energy: 0.6114961796080352
Energy: -0.0533884569831627
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Energy: 0.026535869030713536
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Energy: 0.30282159668561354
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Energy: -0.06967913184606313
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Energy: 0.17917431803166353
Energy: 0.960812879982461
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Energy: 0.07656201776983215
Energy: 0.11713542473351855
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Energy: -0.14423158935533953
Energy: -0.08170885108095194
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Energy: 0.9100937076422572
Energy: 0.03459675313145748
Energy: 0.009756656572627745
Energy: 0.03397895742155268
Energy: 1.0549318589690297
Energy: 0.049785647560630836
Energy: 0.941907703486251
Energy: 0.03410202757161446
Energy: 0.016967659209659685
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Energy: -0.13058610840420168
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Energy: 0.08741075565683928
Energy: 0.11606711229474297
Energy: -0.18199171308613565
Energy: 0.7978326124462292
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Energy: -0.15322073604783076
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Energy: 1.2025103484023916
Energy: 1.137239544713908
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Energy: -0.08379808610461498
Energy: -0.11485944222613288
Energy: -0.032120724034913395
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Energy: 1.187446521633357
Energy: 0.04551501373354099
Energy: -0.21868314371405262
Energy: 1.281453668706881
Energy: -0.2011876384952864
Energy: -0.1745892768015857
Energy: 0.001671175705682934
Energy: -0.013563745133708746
Energy: -0.16913045991148068
Energy: -0.0017008627251655084
Energy: 0.14888154496859402
Energy: 0.5508259221922484
Energy: 0.2180925049598639
Energy: -0.07329041335982915
Energy: -0.03580083768121868
Energy: 0.0209561054403677
Energy: -0.3530150659314047
Energy: 1.1796421306255016
Energy: 0.45435249589509424
Energy: 0.1375470115661966
Energy: 0.5951334868746423
Energy: 0.9369196266295503
Energy: -0.05964121496392514
Energy: -0.24786642185467356
Energy: -0.03171495718589667
Energy: 0.07903032528022304
Energy: -0.10318795459854667
Energy: -0.051432264835573824
Energy: -0.22204408003536852
Energy: 0.5803727943884506
Energy: 1.0389659372280309
Energy: -0.2314918491770236
Energy: -0.03165887920032127
Energy: 0.09095242018891468
Energy: 1.2597052505538187
Energy: -0.04626588778017811
Energy: 1.2135207589048964
Energy: 1.0109096341463346
Energy: 0.009709480656875956
Energy: 0.009308151698463796
Energy: 1.0994151844708202
Energy: 1.1364622280655112
Energy: -0.13661074860670902
Energy: 0.02006427491852882
Energy: 0.1580977797105999
Energy: -0.10321700622617155
Energy: 0.45944001331131923
Energy: -0.04056834468182167
Energy: 1.1429317903241327
Energy: -0.21809826103853455
Energy: 0.1148474198911697
Energy: 0.04421986204191279
Energy: 0.056719009161313484
Energy: -0.05330089317888603
Energy: -0.0732046458758661
Energy: 0.12530275258546192
Energy: -0.015153369518209985
Energy: 1.2111897842441903
Energy: 0.8090518983476979
Energy: 0.09949164666786686
Energy: 0.9118955316136185
Energy: 0.9907144740294015
Energy: 0.5084246676733288
Energy: -0.30201267396384174

minimum gb energy = -0.3869265172677434 eV
minimum distance =  2.22525843696287 Angstroms
sigma value = 39


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

Energy: 1.0910824877282737
Energy: 1.3055475091098832
Energy: 1.4825153138265075
Energy: 1.4581440012471185
Energy: 1.0247240364216041
Energy: 1.1242680847931197
Energy: 1.158183292280788
Energy: 1.1489535949829899
Energy: 0.8723682818679773
Energy: 1.3636764483416195
Energy: 1.0123114702757812
Energy: 1.1243604222451145
Energy: 1.239947518358336
Energy: 1.3040458849975165
Energy: 1.4127530382427067
Energy: 0.98917079074955
Energy: 1.1215608819216218
Energy: 1.1481862801037725
Energy: 1.0952502789750764
Energy: 1.1170250712302174
Energy: 1.195788387169699
Energy: 1.231903791629876
Energy: 1.321273633751769
Energy: 1.2194946030211238
Energy: 0.9698913074951222
Energy: 1.0442786317453172
Energy: 1.3814022640153731
Energy: 1.3114539334826245
Energy: 1.2578423397434437
Energy: 1.0773124578329563
Energy: 1.176779915016559
Energy: 1.2118618621331305
Energy: 0.9350514990831377
Energy: 1.414839609813228
Energy: 1.1446365667259892
Energy: 1.102249702951912
Energy: 0.8700357998296553
Energy: 0.9308558310801397
Energy: 1.3335109582844855
Energy: 1.1576032614427194
Energy: 1.0486721309332745
Energy: 1.2863480887345164
Energy: 0.956224111880423
Energy: 1.1998951811517335
Energy: 1.5666782501779524
Energy: 1.4333383737101828
Energy: 1.1010169923972857
Energy: 1.1104510069157882
Energy: 1.1574615421886845
Energy: 1.1069303443702936
Energy: 1.1273411333872119
Energy: 1.459246778103886
Energy: 0.9297508920097752
Energy: 1.1217747515916487
Energy: 1.0691433282170308
Energy: 1.293318319899556
Energy: 1.107276619359256
Energy: 1.1205880861056146
Energy: 1.4275461742563287
Energy: 1.0471188557138493
Energy: 1.2632419017863223
Energy: 1.2294800959263552
Energy: 1.2979726420553879
Energy: 1.1076846158121003
Energy: 1.029975237341601
Energy: 1.3482566338522393
Energy: 0.9809855149615238
Energy: 1.0778617924176663
Energy: 1.1463320638780132
Energy: 1.2751797978039805
Energy: 1.2422724897831396
Energy: 1.0107912562105386
Energy: 0.9807848771099956
Energy: 1.2438370757878126
Energy: 1.0788578617655264
Energy: 1.1406433841611723
Energy: 1.4169809223420888
Energy: 1.1231713626448074
Energy: 1.1021710377969562
Energy: 1.3862029616556197
Energy: 1.0715602428668674
Energy: 1.0869110314609967
Energy: 1.4248051269717192
Energy: 1.1700385508674231
Energy: 1.0929523285292098
Energy: 1.080590534455598
Energy: 1.1704530173141297
Energy: 1.3350481764977584
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Energy: 1.2469032041280044
Energy: 1.223420020867088
Energy: 0.8847842372047159
Energy: 1.5158878633057251
Energy: 0.8253742458753113
Energy: 1.113842975865223
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Energy: 0.9219487019815288
Energy: 1.1489970525325945
Energy: 0.8717926753890357
Energy: 1.3884743924385636
Energy: 1.4168490903048785
Energy: 1.1423140336195734
Energy: 1.1262126838684032
Energy: 1.3107319668360866
Energy: 1.0914218377182585
Energy: 1.1734253492820708
Energy: 1.4357637357634208
Energy: 1.6311043199295132
Energy: 1.163968736114
Energy: 1.1251175063557879
Energy: 1.158765761956046
Energy: 1.104750864808554
Energy: 0.8790281967682204
Energy: 1.3632143846276568
Energy: 1.1724163885103795
Energy: 1.1194294326804786
Energy: 1.24950376189296
Energy: 1.2738073831977685
Energy: 1.3947652137990691
Energy: 0.9894586072905557
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Energy: 1.2309709295725861
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Energy: 1.2159038830745368
Energy: 0.969382524665371
Energy: 1.0452955508989994
Energy: 1.3666986519668074
Energy: 1.2959658481600111
Energy: 1.12590176485879
Energy: 1.0805679742502097
Energy: 1.1763311980659235
Energy: 1.2118147933404202
Energy: 1.1793623741284167
Energy: 1.4208027280485584
Energy: 1.1447260984259418
Energy: 1.141881660135538
Energy: 0.899603292563348
Energy: 0.9346995898990339
Energy: 1.314163982454355
Energy: 1.1576726299881304
Energy: 1.1225282585419387
Energy: 1.286342045423801
Energy: 0.959752892624492
Energy: 0.9626913830421868
Energy: 1.5703751452379697
Energy: 1.4862209915198397
Energy: 1.1018611489119818
Energy: 1.1099021776601694
Energy: 1.1579474166536305
Energy: 1.1189202846490873
Energy: 1.1307158031256164
Energy: 1.4400399525777305
Energy: 0.9296499366164837
Energy: 1.148788516162014
Energy: 1.150994050163197
Energy: 1.2915648163036282
Energy: 1.1076050154628687
Energy: 1.1412318767362228
Energy: 1.4424344700727973
Energy: 1.1106199615155088
Energy: 1.2700944556473566
Energy: 1.2098060860779778
Energy: 1.2979682607485694
Energy: 1.107154104396104
Energy: 1.0294687819030524
Energy: 1.0317694613158184
Energy: 0.9822388409324012
Energy: 1.0820780626866742
Energy: 1.1367888674516131
Energy: 1.2687837377506963
Energy: 1.2420425596563671
Energy: 1.001892942801002
Energy: 0.9889523262753361
Energy: 1.2433289078594136
Energy: 1.0862733529152233
Energy: 1.102363325827439
Energy: 1.4242547676540216
Energy: 1.1376518267055762
Energy: 1.102776379517673
Energy: 1.3847714019250557
Energy: 1.1073110825278352
Energy: 1.1016727183490396
Energy: 1.4206431195686808
Energy: 1.170189618616726
Energy: 1.093107012307017
Energy: 1.0812224197840252
Energy: 1.17294036252035
Energy: 1.3547748128554387
Energy: 1.40877476312836
Energy: 1.3836284607191458
Energy: 1.2477676913055993
Energy: 1.2248844941702774
Energy: 0.8846060040418469
Energy: 1.5159146595180584
Energy: 0.8801514701444625
Energy: 1.1133034634416872
Energy: 1.1104966186950536
Energy: 1.1615828958791226
Energy: 1.1492961163007562
Energy: 0.8788721971612358
Energy: 1.020910388189531
Energy: 0.67308277952845
Energy: 1.1740347625242358
Energy: 1.1281226786595078
Energy: 1.3006813956789962

minimum gb energy = 0.67308277952845 eV
minimum distance =  2.25827084403492 Angstroms
sigma value = 21


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

Energy: 1.222420842424316
Energy: -0.1584418540655203
Energy: 1.3933094316290573
Energy: 1.550316028929996
Energy: 0.3675451418579005
Energy: 0.566565548173982
Energy: -0.09871081081631
Energy: 0.800715040621872
Energy: 0.3522790588621861
Energy: -0.19996441745992066
Energy: 1.1810918414939904
Energy: 1.108650728836484
Energy: 1.2105893934541034
Energy: 0.49507332808396465
Energy: 0.07957716949263856
Energy: -0.4391795340923626
Energy: -0.06593761300017346
Energy: -0.09092152879274329
Energy: -0.08397711923753687
Energy: 0.024148734024560747
Energy: 0.3183455912516175
Energy: -0.21120062927235037
Energy: 1.2687182957653091
Energy: 1.141577710220502
Energy: 0.9643119089483643
Energy: 0.8858671744073089
Energy: -0.22096416028122362
Energy: 0.02902556998009126
Energy: 0.1720500869990426
Energy: 0.5054945275924726
Energy: 0.563119272320722
Energy: 0.8438111917307238
Energy: 1.1381392090766203
Energy: 0.09717652849626404
Energy: 1.1198078725391567
Energy: 0.9062846491196712
Energy: 0.378760760152487
Energy: -0.16962810374678403
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Energy: -0.03614391897034605
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Energy: -0.2554660169841931
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Energy: 1.212176166181383
Energy: 1.2586787287165642

minimum gb energy = -0.47942901406582283 eV
minimum distance =  2.21378786934025 Angstroms
sigma value = 113


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

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Energy: -2.1947486263068234

minimum gb energy = -2.979139355937505 eV
minimum distance =  2.21138745376379 Angstroms
sigma value = 365


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

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Energy: 0.059981326153002175
Energy: -0.42968041367874593
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Energy: 0.016532393320540344
Energy: 0.03778976235391012
Energy: 0.034100394602839396
Energy: -0.4325858086228747

minimum gb energy = -0.5327645661261838 eV
minimum distance =  2.356510157089 Angstroms
sigma value = 23