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
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
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: 0.020209145718467332
Energy: 1.7761690096608613
Energy: 1.4012757027685048
Energy: 1.7758603064639984
Energy: 0.020209145718467332
Energy: 1.7761690096608613
Energy: 1.2134350173231783
Energy: 0.8046386617816753
Energy: 0.07239839294972575
Energy: 0.2790200287427119
Energy: 0.44706184365506146
Energy: 0.8046386617791677
Energy: 0.07239839294972575
Energy: 0.2790200287427119
Energy: 0.020209145718467332
Energy: 1.7761690096606046
Energy: 1.4012757027685048
Energy: 1.775860306463514
Energy: 0.020209145718467332
Energy: 1.7761690096611176
Energy: 1.2134350173231783
Energy: 0.8046386617816753
Energy: 0.07239839294972575
Energy: 0.2790200287427119
Energy: 0.44706184365506146
Energy: 0.8046386617791677
Energy: 0.07239839294972575
Energy: 0.2790200287427119
Energy: 0.020209145718467332
Energy: 1.7761690096606046
Energy: 1.4012757027685048
Energy: 1.7758603064639984
Energy: 0.020209145718467332
Energy: 1.7761690096608613
Energy: 1.2134350173231783
Energy: 0.8046386617816753
Energy: 0.07239839294972575
Energy: 0.2790200287427119
Energy: 0.44706184365506146
Energy: 0.8046386617791677
Energy: 0.07239839294972575
Energy: 0.2790200287427119

minimum gb energy = 0.020209145718467332 eV
minimum distance =  2.53230558371852 Angstroms
sigma value = 5


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

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Energy: 1.1202904979690278
Energy: 0.8577568190192113
Energy: 1.1171468716420485
Energy: 1.0575393884215891
Energy: 1.1202904979659647
Energy: 0.857756819016148
Energy: 0.9697087627917068
Energy: 0.9097361918889658
Energy: 1.259418266043884
Energy: 1.2359523820035172
Energy: 0.9697087628284673
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Energy: 1.2594182660408206
Energy: 1.137740648739771
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Energy: -1.624697755243316
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Energy: -1.6250249225383968
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Energy: 1.1626118603202475
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Energy: 0.012691995805706924
Energy: 1.2278684139510403
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Energy: 1.2166686668707247
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Energy: 1.1745284150441715
Energy: 0.9946906497601213
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Energy: 1.1479914455417979
Energy: 1.1957513813456038
Energy: 1.0753853345764555
Energy: 0.9578834404812423
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Energy: 1.1957513813456038
Energy: 1.2989996011063947
Energy: -1.2579257360473493
Energy: 1.0534165071017556
Energy: 1.1702274612824033
Energy: 1.2989996011033313
Energy: -1.2590113804365384
Energy: 1.0534165071109458
Energy: 1.042386690566333
Energy: 1.0084961945619337
Energy: 0.964038163375965
Energy: 0.9730854016973226
Energy: 1.0423866905693966
Energy: 1.008496194564997
Energy: 0.964038163366775
Energy: 1.110291728190929
Energy: 1.17886190879427
Energy: 1.2446125038890767
Energy: 1.1025964428588775
Energy: 1.110291728190929
Energy: 1.1788619088034602
Energy: 1.2446125038890767
Energy: 1.1407133357023258
Energy: 0.81793045449607
Energy: 1.1709752053955491
Energy: 0.7945474951530547
Energy: 1.1407133357023258
Energy: 0.8179304544930067
Energy: 1.170975205389422
Energy: 1.0988835878632335
Energy: 1.0766222400894625
Energy: 1.1628174495319656
Energy: 0.8593028021998548
Energy: 1.0988835878662968
Energy: 1.0766222400863992
Energy: 1.1628174495258388

minimum gb energy = -1.6250249225383968 eV
minimum distance =  2.22871228935287 Angstroms
sigma value = 401


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

Energy: 1.3801956384651612
Energy: 1.1882351916377822
Energy: 1.0188563171598435
Energy: 1.208986917320561
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Energy: 1.0664469131133112
Energy: 1.089177002166312
Energy: 1.1284952165853357
Energy: 1.1011062123164017
Energy: 1.129263623859082
Energy: 0.9881914308074021
Energy: 1.1284952165853357
Energy: 1.1011062123129243
Energy: 1.129263623859082
Energy: 1.0823135264661583
Energy: 1.0778512959015734
Energy: 1.1955400959729083
Energy: 1.1277580630442379
Energy: 1.0823135264661583
Energy: 1.077851295898096
Energy: 1.1955400959729083
Energy: 1.0672971273063125
Energy: 1.0979326786429537
Energy: 1.0988836293218545
Energy: 1.0906307792530696
Energy: 1.0672971273028353
Energy: 1.0979326786464312
Energy: 1.0988836293218545
Energy: 1.2460547284840016
Energy: 1.257212943919014
Energy: 1.1264634013245065
Energy: 1.090224870943928
Energy: 1.2460547284874788
Energy: 1.257212943919014
Energy: 1.1264634013140749
Energy: 1.1422848590000592
Energy: 1.2402646818684633
Energy: 1.2041955763946384
Energy: 1.0771911820762772
Energy: 1.1422848590035364
Energy: 1.2402646818615088
Energy: 1.204195576391161
Energy: 1.1970831464769844
Energy: 1.0914456181395271
Energy: 1.2376411856741114
Energy: 1.171001725317092
Energy: 1.1970831464769844
Energy: 1.09144561813605
Energy: 1.237641185639402
Energy: 1.331346559355692
Energy: 1.1882351916377822
Energy: 0.9847025164723244
Energy: 1.2089869173170837
Energy: 1.3313465593522147
Energy: 1.1882351916412597
Energy: 0.9847025164723244
Energy: 1.1482771228583042
Energy: 1.0825179468882216
Energy: 1.1917041008471823
Energy: 1.1808008614257732
Energy: 1.1482771228652588
Energy: 1.0825179468882216
Energy: 1.191704100854137

minimum gb energy = 0.934391797348824 eV
minimum distance =  2.25525029459677 Angstroms
sigma value = 311


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

Energy: 1.518243197644166
Energy: 1.243616293427803
Energy: 1.1311006940284607
Energy: 1.2437276559901118
Energy: 1.5182431976477795
Energy: 1.2436162934286061
Energy: 1.1869143313719193
Energy: 1.388040379883161
Energy: 1.28351172752472
Energy: 0.9607566518562798
Energy: 1.1448361724187017
Energy: 1.3880403798803507
Energy: 1.2835117275227126
Energy: 0.9607566518586887
Energy: 1.2639857364053204
Energy: 1.1836641064849789
Energy: 1.0518801778535931
Energy: 1.2100723737239256
Energy: 1.2639857364077292
Energy: 1.1836641064857818
Energy: 1.062543700836614
Energy: 1.3522527201704941
Energy: 1.163949015995852
Energy: 1.172677263669446
Energy: 1.1206117605322576
Energy: 1.352252720171699
Energy: 1.1639490159922385
Energy: 1.1726772636843024
Energy: 1.2574918744881038
Energy: 1.2467374369209663
Energy: -0.14641003755962534
Energy: 1.106655651581435
Energy: 1.2574918744836872
Energy: 1.2467374369217694
Energy: 0.4164513965708075
Energy: 1.1872704110485295
Energy: 1.0334957005778724
Energy: 1.1612112208230627
Energy: 1.0165422328253775
Energy: 1.187270411048128
Energy: 1.0334957005742589
Energy: 1.1612112208166383
Energy: 1.199801266564945
Energy: 1.2456951964074485
Energy: 1.2616425039103478
Energy: 1.1634319182871864
Energy: 1.1998012665641418
Energy: 1.2456951964058791
Energy: 1.2616425039063326
Energy: 1.2714977411537252
Energy: 1.2101672044645064
Energy: 1.3419428417185237
Energy: 1.1321976504839075
Energy: 1.2714977411541268
Energy: 1.210167204464908
Energy: 1.3419428417189252
Energy: 1.2116352723048305
Energy: 1.1281389393792345
Energy: 1.3071954836220137
Energy: 1.1557807526074653
Energy: 1.211635272303626
Energy: 1.1281389393788326
Energy: 1.2407852459123736
Energy: 1.2732362428772384
Energy: 1.1602103541223328
Energy: 1.1599705000676852
Energy: 1.0965333934079124
Energy: 1.2732362428780415
Energy: 1.160210354122734
Energy: 1.1599705000684883
Energy: 1.2928220786789384
Energy: 1.1328174227096672
Energy: 1.0987908112698277
Energy: 1.0787808290176693
Energy: 1.2928220786793398
Energy: 1.1328174227080612
Energy: 1.0987908112698277
Energy: 1.1769594053561645
Energy: 1.2090858306005396
Energy: 1.093016994511269
Energy: 1.254611652194384
Energy: 1.1769594053585732
Energy: 1.2090858306009413
Energy: 1.0930169945052464
Energy: 1.2290539714379722
Energy: 1.1525933650569522
Energy: 1.19239146232776
Energy: 1.1257369531562482
Energy: 1.2290539714383737
Energy: 1.152593365054543
Energy: 1.1923914623281617
Energy: 1.1653011801379551
Energy: 1.2014867509330753
Energy: 1.017235284159268
Energy: 1.230594287830412
Energy: 1.1653011801391595
Energy: 1.201486750930265
Energy: 1.0172352841596695
Energy: 1.373737009092933
Energy: 1.1298261241817382
Energy: 1.1940507289643145
Energy: 1.1034455389787612
Energy: 1.3737370090917285
Energy: 1.1298261241805334
Energy: 1.1940507289627083
Energy: 1.1710908470513963
Energy: 1.2460571634639561
Energy: 1.0838422604390103
Energy: 1.2092557820369951
Energy: 1.1710908504439395
Energy: 1.2460571634627515
Energy: 1.0838422604137146
Energy: 1.2869584501756202
Energy: 1.116432542877686
Energy: 1.1014780990253377
Energy: 1.230767080488155
Energy: 1.2869584501752187
Energy: 1.116432542875678
Energy: 1.1014780990028525
Energy: 1.2577841131637113
Energy: 1.1179796880615285
Energy: 1.196155929008967
Energy: 1.167954773312238
Energy: 1.2577841131621055
Energy: 1.1179796879937083
Energy: 1.196155929008967
Energy: 1.2117290659216409
Energy: 1.1556381464367829
Energy: 1.2641123789399251
Energy: 1.1279363743631683
Energy: 1.2117290659083908
Energy: 1.1556381464367829
Energy: 1.2641123789403266
Energy: 1.2743823022525873
Energy: 1.1271181073469838
Energy: 1.3882567718805106
Energy: 1.1468089832187938
Energy: 1.2743823022525873
Energy: 1.1271181073473853
Energy: 1.3882567718777
Energy: 1.1989618756838807
Energy: 1.1638003728314958
Energy: 0.9608996652994719
Energy: 1.2448621167617802
Energy: 1.1989618756955247
Energy: 1.1638003728310944
Energy: 1.057528008028745
Energy: 1.1871178585946323
Energy: 1.0642687387131768
Energy: 1.150769309683692
Energy: 1.069175210035131
Energy: 1.1871178585918218
Energy: 1.0642687387127756
Energy: 1.1507693096989495
Energy: 1.2126590656655023
Energy: 1.104080158314701
Energy: 1.249569533003566
Energy: 1.2473420322543853
Energy: 1.212659065666707
Energy: 1.1040801583079116
Energy: 1.2495695330075813
Energy: 1.2311800574685077
Energy: 1.1206557386283873
Energy: 1.2201977366389154
Energy: 1.1651443769237748
Energy: 1.231180057423136
Energy: 1.120655738629592
Energy: 1.2201977366385142
Energy: 1.2772010142433716
Energy: 1.189360870612312
Energy: 1.1458104161918194
Energy: 1.191486575026779
Energy: 1.2772010142421673
Energy: 1.1893608706151226
Energy: 1.1458104161910163
Energy: 1.3758838133058897
Energy: 1.1397526122908352
Energy: 0.9592249291257811
Energy: 1.2815973437957957
Energy: 1.3758838133078974
Energy: 1.139752612288426
Energy: 0.9592249291253796
Energy: 1.518243197645772
Energy: 1.2436162934302122
Energy: 1.0972608861744713
Energy: 1.2437276559885055
Energy: 1.518243197647378
Energy: 1.243616293427803
Energy: 1.0972608861764788
Energy: 1.3791356587961086
Energy: 1.1402970563640855
Energy: 0.9607566518550752
Energy: 1.1448361724178988
Energy: 1.379135658798116
Energy: 1.1402970564046389
Energy: 0.9607566518494539
Energy: 1.2478891041078672
Energy: 1.1836641064849789
Energy: 1.04499483167586
Energy: 1.1855769893208759
Energy: 1.2478891041058595
Energy: 1.1836641064849789
Energy: 1.0449948316750568
Energy: 1.3522527201712975
Energy: 1.1639490159934431
Energy: 1.172677263535412
Energy: 1.120611760531856
Energy: 1.352252720171699
Energy: 1.1639490159938446
Energy: 1.1726772635627152
Energy: 1.2574918744881038
Energy: 1.2467374369181554
Energy: 0.9891361139423231
Energy: 1.106655651577018
Energy: 1.2574918744852934
Energy: 1.2467374369173527
Energy: 0.9891378128753077
Energy: 1.1872704110501355
Energy: 1.0572521110594695
Energy: 1.161211220809411
Energy: 1.0432591735354784
Energy: 1.1872704110485295
Energy: 1.057252111057462
Energy: 1.161211220811017
Energy: 1.199801266559725
Energy: 1.2662461404229974
Energy: 1.3698196115312813
Energy: 1.1634319182855803
Energy: 1.199801266558119
Energy: 1.2662461404250052
Energy: 1.3698196115300767
Energy: 1.2714977411545283
Energy: 1.210167204464105
Energy: 1.34194284172816
Energy: 1.1321976504835058
Energy: 1.2714977411521189
Energy: 1.2101672044669156
Energy: 1.3419428417293648
Energy: 1.243658509168692
Energy: 1.1281389393784311
Energy: 1.3071954836260289
Energy: 1.1557807526074653
Energy: 1.243658509168692
Energy: 1.1281389393792345
Energy: 1.3071954836248243
Energy: 1.273236242876837
Energy: 1.1602103541239388
Energy: 1.1955343406319083
Energy: 1.0965333934071093
Energy: 1.273236242878443
Energy: 1.1602103541239388
Energy: 1.1955343406343177

minimum gb energy = -0.14641003755962534 eV
minimum distance =  2.24584508153326 Angstroms
sigma value = 39


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

Energy: 1.2442534225976494
Energy: 1.2589450261706667
Energy: 1.0765525171601174
Energy: 1.2590154555599946
Energy: 1.244253422602388
Energy: 1.2589450261758792
Energy: 1.123723651710013
Energy: 1.239080934882136
Energy: 1.0330447148812993
Energy: 0.7741258686462563
Energy: 1.261849096385373
Energy: 1.2390809348792928
Energy: 1.033044714878456
Energy: 0.774125868644361
Energy: 1.2708054408946647
Energy: 1.122668676300507
Energy: 1.1815188120776328
Energy: 1.3338678046408974
Energy: 1.270805440893717
Energy: 1.1226686763024023
Energy: 1.3056050314116885
Energy: 1.2490971974722898
Energy: 1.221607111959143
Energy: 0.7738466011769745
Energy: 0.9391615286668907
Energy: 1.2490971974689726
Energy: 1.2216071119634075
Energy: 0.7738466011760268
Energy: 1.133276802962962
Energy: 1.2402680333956626
Energy: 1.436405598783752
Energy: 1.303768838116904
Energy: 1.1332768029643838
Energy: 1.2402680333966103
Energy: 1.3398087348925218
Energy: 1.2426649730867192
Energy: 1.1804536373572796
Energy: 1.427211111279508
Energy: 1.122585079682818
Energy: 1.2426649730848238
Energy: 1.1804536373582273
Energy: 1.427211111279508
Energy: 1.4010574377539444
Energy: 1.2654940837787025
Energy: 1.286897806934685
Energy: 1.3241220753023253
Energy: 1.4010574377558402
Energy: 1.2654940837820194
Energy: 1.286897806934685
Energy: 1.2310106837557997
Energy: 1.108942107026894
Energy: 1.2902594412295236
Energy: 1.1146185109402034
Energy: 1.231010683759117
Energy: 1.1089421070249987
Energy: 1.290259441224785
Energy: 1.401168672270696
Energy: 1.3238889850834479
Energy: 1.268629675518547
Energy: 1.2672129978966533
Energy: 1.4011686722692744
Energy: 1.3238889850796567
Energy: 1.2987336977617796
Energy: 1.2650285553098444
Energy: 1.1214400594450118
Energy: 1.4275029243564918
Energy: 1.0380457543432935
Energy: 1.26502855531174
Energy: 1.1214400594459595
Energy: 1.4275029243498576
Energy: 1.1461853010983225
Energy: 1.304642732352061
Energy: 1.4728526763716276
Energy: 1.2403028832434428
Energy: 1.1461853011139602
Energy: 1.304642732352061
Energy: 1.369841226342111
Energy: 1.2489943114422948
Energy: 0.9393244731632509
Energy: 0.7735837059893453
Energy: 1.2218962643755407
Energy: 1.248994311441347
Energy: 0.9393244731684635
Energy: 0.7735837059902931
Energy: 1.3532604357032807
Energy: 1.3332703041433784
Energy: 0.7602717286263662
Energy: 1.1188514703152732
Energy: 1.3532604357061238
Energy: 1.3332703041405782
Energy: 0.7410216938416322
Energy: 1.238784365124425
Energy: 1.2453729554648694
Energy: 0.7729009921275533
Energy: 1.0308128956154665
Energy: 1.2387843651196866
Energy: 1.2453729554653432
Energy: 0.7729009921299226
Energy: 1.2442534225967017
Energy: 1.2589450261716144
Energy: 1.2016434788818053
Energy: 1.2590154555599946
Energy: 1.2442534226052315
Energy: 1.2589450261754054
Energy: 1.2016434788818053
Energy: 1.2390809348788192
Energy: 1.0330447153596927
Energy: 0.7741258686462563
Energy: 1.261849096382056
Energy: 1.2390809348759761
Energy: 1.0330447153876512
Energy: 0.7741258686467303
Energy: 1.2708054408913478
Energy: 1.1226686763033502
Energy: 1.4371188375519812
Energy: 1.3338678046432668
Energy: 1.2708054408927694
Energy: 1.122668676299559
Energy: 1.4371188375543507
Energy: 1.249097197471816
Energy: 1.2216071119600906
Energy: 0.7738466011783961
Energy: 0.9391615286886889
Energy: 1.249097197468025
Energy: 1.221607111955352
Energy: 0.7738466011793438
Energy: 1.1332768029624882
Energy: 1.240268033397558
Energy: 1.3398087348929952
Energy: 1.3037688381159565
Energy: 1.1332768029643838
Energy: 1.2402680333966103
Energy: 1.3398087348892045
Energy: 1.2426649730857715
Energy: 1.1804536373563321
Energy: 1.4272111112814034
Energy: 1.1225850796809227
Energy: 1.2426649730834023
Energy: 1.180453637360597
Energy: 1.427211111279034
Energy: 1.401057437752523
Energy: 1.2654940837763333
Energy: 1.3932662356588217
Energy: 1.3241220753018514
Energy: 1.401057437752523
Energy: 1.2654940837796504
Energy: 1.3932662356588217
Energy: 1.231010683754852
Energy: 1.1089421070178906
Energy: 1.2902594412281023
Energy: 1.1146185109368862
Energy: 1.2310106837595907
Energy: 1.108942107016469
Energy: 1.2902594412233634
Energy: 1.4011686722721175
Energy: 1.3238889850825002
Energy: 1.2545348104320269
Energy: 1.267212997897601
Energy: 1.4011686722678525
Energy: 1.3238889850791828
Energy: 1.2545348104381442
Energy: 1.2650285553122138
Energy: 1.1214400594454856
Energy: 1.4275029243550703
Energy: 1.0380457543485062
Energy: 1.26502855531174
Energy: 1.1214400594440639
Energy: 1.427502924352701
Energy: 1.1461853014625563
Energy: 1.304642732352061
Energy: 1.1430687015338834
Energy: 1.2403028832439167
Energy: 1.1461853014474357
Energy: 1.3046427323511132
Energy: 1.1430687015253538
Energy: 1.248994311441821
Energy: 0.9393244731684635
Energy: 0.7735837059893453
Energy: 1.2218962643741191
Energy: 1.248994311441347
Energy: 0.9393244731703589
Energy: 0.7735837059879237
Energy: 1.3532604357037543
Energy: 1.3332703041433784
Energy: 0.7465108307286601
Energy: 1.118851470320486
Energy: 1.3532604357061238
Energy: 1.3332703041391565
Energy: 0.7465108307281862
Energy: 1.2387843651225299
Energy: 1.2453729554677124
Energy: 0.7729009921256578
Energy: 1.0308128964490901
Energy: 1.238784365121582
Energy: 1.2453729554643953
Energy: 0.7729009921256578
Energy: 1.244253422595754
Energy: 1.2589450261701929
Energy: 1.2821747207183969
Energy: 1.2590154555580992
Energy: 1.2442534226019142
Energy: 1.2589450261735098
Energy: 1.2821747207183969
Energy: 1.2390809348736065
Energy: 1.033044715537308
Energy: 0.774125868643887
Energy: 1.2618490963815823
Energy: 1.2390809348778713
Energy: 1.0330447154932811
Energy: 0.7741258686462563

minimum gb energy = 0.7410216938416322 eV
minimum distance =  2.26655526216307 Angstroms
sigma value = 21


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

Energy: 1.2329437808198607
Energy: 1.240101651880439
Energy: 0.9555312657339394
Energy: 1.1456162986191762
Energy: 1.2329437808181347
Energy: 1.2401016518792884
Energy: -0.42440143407136344
Energy: 1.23926239069335
Energy: 1.1998618879979508
Energy: 1.172646767979477
Energy: 1.2526723696158244
Energy: 1.239262390691624
Energy: 1.1998618879962248
Energy: 1.172646767977751
Energy: 1.2375111531293517
Energy: 1.1770435989895962
Energy: -0.43635995514104137
Energy: 1.1847844297721648
Energy: 1.2375111531276257
Energy: 1.1770435989901713
Energy: 0.8298302160860439
Energy: 1.2201018061894715
Energy: 1.202294219815218
Energy: 1.2287283146211374
Energy: 1.047068462214011
Energy: 1.2201018061906221
Energy: 1.202294219815218
Energy: 1.2287283146217127
Energy: 1.1582538740984176
Energy: 1.1546889595821683
Energy: 0.9189580360973788
Energy: 1.1653574429795976
Energy: 1.1582538740978423
Energy: 1.1546889595844694
Energy: 0.9742658815534297
Energy: 1.2544380938212252
Energy: 1.169344419916327
Energy: 1.3106445838103686
Energy: -0.23553960885992617
Energy: 1.2544380938212252
Energy: 1.1693444199134508
Energy: 1.310644583809793
Energy: 1.19292875356075
Energy: 1.156092466433914
Energy: 1.2323303208945622
Energy: 0.4664887405902051
Energy: 1.1929287535595996
Energy: 1.1560924664310641
Energy: 1.232330320893987
Energy: 1.1799985943914284
Energy: 1.3549245239011332
Energy: 1.247342384627182
Energy: 1.102890280600113
Energy: 1.1799985943902778
Energy: 1.3549245239017085
Energy: 1.2473423846289078
Energy: 1.1984229122688064
Energy: -0.22136312630400923
Energy: 1.2748662773997559
Energy: 1.280395986377683
Energy: 1.198422912267656
Energy: -0.22159620267494243
Energy: 1.2748662773997559
Energy: 1.1995079605972
Energy: 1.255094900715189
Energy: 1.0777017343782962
Energy: 1.0743177832777873
Energy: 1.1995079605983507
Energy: 1.2550949007157641
Energy: 1.0777017343800221
Energy: 1.1450509043482369
Energy: 1.1403038159471277
Energy: 1.2866331511610067
Energy: 1.141153467089012
Energy: 1.1450509043476618
Energy: 1.1403038159488534
Energy: 1.267341603159823
Energy: 1.0166459713334874
Energy: 1.265612508120151
Energy: 1.2352162367607595
Energy: 1.0763229617553318
Energy: 1.0166459713329123
Energy: 1.2656125081207263
Energy: 1.2352162367601844
Energy: 1.1308326003162132
Energy: 1.083721195626657
Energy: 1.082776033815496
Energy: 1.1834300002042426
Energy: 1.1308326002742193
Energy: 1.0837211956249315
Energy: 1.0827760338160712
Energy: 1.0793678867056613
Energy: 1.269966738297051
Energy: 1.2456548287116533
Energy: 1.1412400243413363
Energy: 1.0793678867056613
Energy: 1.2699667382982016
Energy: 1.245654828710503
Energy: 1.2831053243744839
Energy: 1.0896434020916157
Energy: 1.181520865488143
Energy: 1.1814640119170914
Energy: 1.2831053243767852
Energy: 1.0896434020916157
Energy: 1.1815208654864175
Energy: 1.1053697570252285
Energy: 1.2223168410246328
Energy: 1.1867124265576148
Energy: 1.1515563157604063
Energy: 1.105369757023503
Energy: 1.2223168410246328
Energy: 1.1867124265587652
Energy: 1.2716894176579714
Energy: 1.2336371032853446
Energy: 1.1284152234735352
Energy: 1.183041059303457
Energy: 1.2716894176568208
Energy: 1.23363710328592
Energy: 1.1284583037530866
Energy: 1.1049739245598573
Energy: 1.1008260315443554
Energy: 1.096110810915452
Energy: 1.2496940950783184
Energy: 1.1049739245587067
Energy: 1.1008260315449045
Energy: 1.096110810915452
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Energy: 1.0992236923219074
Energy: 1.2428307072936273
Energy: 1.1011164342045507
Energy: 1.201211912867984
Energy: 1.0992236923224825
Energy: 1.242830707233827
Energy: 1.00827218025831
Energy: 1.2257375493632672
Energy: 1.0087141042737628
Energy: 1.1705469768170527
Energy: 1.0082721802571595
Energy: 1.2257375493626919
Energy: 1.0087141046394692
Energy: 1.1898186874991683
Energy: 1.1044337221363931
Energy: 1.1988148637708371
Energy: 1.099094413666019
Energy: 1.1898186874974424
Energy: 1.1044337221363931
Energy: 1.198814864299838
Energy: 1.1227744224115705
Energy: 1.249656857102436
Energy: 1.1489884465948312
Energy: 1.1243429745436344
Energy: 1.1227744224092697
Energy: 1.2496568570995599
Energy: 1.1489884465942561
Energy: 1.2640125290552833
Energy: 1.1830969073400968
Energy: 1.1429178446096024
Energy: 1.1243882900148598
Energy: 1.2640125290564337
Energy: 1.183096907338371
Energy: 1.1429178389544647
Energy: 1.1092734107488853
Energy: 1.1442915056189673
Energy: 1.1875819094065212
Energy: 1.2142793686343456
Energy: 1.1092734107494604
Energy: 1.1442915056218437
Energy: 1.1875819094047957
Energy: 1.2951515494724597
Energy: 1.1812737814604175
Energy: 1.142153262096826
Energy: 1.0941025703689564
Energy: 1.295151549471309
Energy: 1.1812737814615681
Energy: 1.142153262100278

minimum gb energy = -0.43635995514104137 eV
minimum distance =  2.29150883107593 Angstroms
sigma value = 113


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

Energy: 1.053046299493791
Energy: 1.1933003571576009
Energy: 0.9964343526817294
Energy: 1.1933575073962592
Energy: 1.053046299500212
Energy: 1.1933003571576009
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Energy: 1.128024257553453
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Energy: 1.0970679715992535
Energy: 1.1280242575502426
Energy: 1.1256470071690237
Energy: 1.2157227969979547
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Energy: 0.9968396583257192
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Energy: 1.0891423901070552
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Energy: 0.987284100692169
Energy: 1.132504524063648
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Energy: 1.0965789846081697
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Energy: 0.9829207653071544
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Energy: 1.0043391851455212
Energy: 0.8648887138695728
Energy: 0.9829207653199966
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Energy: 0.9927305597068597
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Energy: 0.931738571900134
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Energy: 0.93053657775274
Energy: 0.9560331258323819
Energy: 1.2871650381407955
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Energy: 0.8344658970865857
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Energy: 1.0288177387361501
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Energy: -2.2396318837334785
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Energy: 1.2232369101901617
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Energy: 1.223236910193372
Energy: 1.0175170636331659
Energy: 1.1317661200867948
Energy: 1.2765701505652751
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Energy: 1.0175170636331659
Energy: 1.1317661200836426
Energy: 1.3237466162167573
Energy: 1.063011560667626
Energy: 0.9515375568076674
Energy: -0.4384117523968249
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Energy: 1.0630115606644157
Energy: 0.9515375568237199
Energy: -2.4049644494887925
Energy: 1.0811850401676633
Energy: 1.0288593521514533
Energy: 1.1286215855947739
Energy: 1.029339776893981
Energy: 1.0811850401612424
Energy: 1.028859352154664
Energy: 1.1286215855947739
Energy: 0.9320830684837521
Energy: -1.7190680370330005
Energy: 1.1384901872430775
Energy: -1.7483652997684045
Energy: 0.9320830684773312
Energy: -1.7171600949801906
Energy: 1.1384901872494986
Energy: -2.0424815681807784
Energy: 0.9597135117367873
Energy: 0.9938328650548393
Energy: 1.0984333459682762
Energy: -2.046041845406113
Energy: 0.9597135117335768
Energy: 0.9938328650580499
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Energy: 0.8869661810310198
Energy: 1.0380295791089065
Energy: 0.9434236853420951
Energy: 1.0392980741907722
Energy: 0.8869661810310198
Energy: 1.0380295791089065
Energy: -2.032291116530724
Energy: 0.9788114124865243
Energy: 0.8426140344896227
Energy: 1.128243833582638
Energy: -2.031844200805337
Energy: 0.9788114125025767
Energy: 0.8426299282461447
Energy: 1.0426144037921672
Energy: 0.9123156554550639
Energy: 0.9527157734830085
Energy: 0.9914743361558324
Energy: 1.0426144037985883
Energy: 0.9123156554518534
Energy: 0.9527157734925817
Energy: 1.0535667510309685
Energy: 0.8852578539071355
Energy: 1.1816200405280095
Energy: 1.117637591139459
Energy: 1.053566751034179
Energy: 0.8852578539071355
Energy: 1.1991503016545122
Energy: 0.9134276330830713
Energy: -1.9023712323433202
Energy: 0.9941283415807157
Energy: 0.9859631891097193
Energy: 0.9134276330862817
Energy: -1.9023456974858004
Energy: 0.9941283415903474
Energy: 1.040313728492619
Energy: 1.0216067194063065
Energy: 1.0373957595505368
Energy: -1.6736890456998736
Energy: 1.040313728486198
Energy: 1.0216067193934646
Energy: 1.0373957595505368
Energy: 0.9922904118028566
Energy: 0.939017767499547
Energy: 1.0403950154983785
Energy: 1.0547376753870608
Energy: 0.9922904118028566
Energy: 0.9390177674963365
Energy: 1.0403950154951682
Energy: 1.2148004933079815
Energy: 1.0194763580984758
Energy: 1.0032981798120062
Energy: 1.144919296706908
Energy: 1.2148004933079815
Energy: 1.0194763580952653
Energy: 1.0032981797927432
Energy: 1.0247578924554122
Energy: 1.1509128737060217
Energy: 1.0658356011547907
Energy: 1.211977451439802
Energy: 1.024757892461833
Energy: 1.150912873709232
Energy: 1.0658356011580012
Energy: 1.229713559971092
Energy: -1.8585928851706146
Energy: 1.2215537293863536
Energy: 1.1694942610422654
Energy: 1.2297135599807234
Energy: -1.8585739353266493
Energy: 1.2215537293863536
Energy: 1.0226874290713954
Energy: 1.0274676623122805
Energy: 1.0533439082960605
Energy: 1.0531291316101745
Energy: 1.0226874290778165
Energy: 1.0274676622994385
Energy: 1.05334390829285
Energy: -2.3244344936930412
Energy: 1.0439828063322352
Energy: -1.9688998116743823
Energy: 1.1707273902305206
Energy: -2.3107891571415085
Energy: 1.0439828063354455
Energy: -1.8452612696013015
Energy: 0.9851219730088546
Energy: 0.9678269190288457
Energy: 1.055318342571372
Energy: 0.9747264843914825
Energy: 0.9851219730184861
Energy: 0.9678269190352667
Energy: 1.0553183425777928
Energy: -2.2926328703117465
Energy: 0.9341384454613189
Energy: 1.2599709449940886
Energy: -2.0763520353360896
Energy: -2.293685469313778
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Energy: 1.259970944990878
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Energy: 1.0316498363851903
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Energy: 1.0052174115530794
Energy: 1.0080695707055158
Energy: 1.0636075559355083
Energy: 1.1052946941989192
Energy: 1.0052174115562897
Energy: 1.0080695706958844
Energy: 1.063607556205074
Energy: 0.9668270085694243
Energy: 0.9537365913150793
Energy: 1.0547481525291944
Energy: 1.0321530916013977
Energy: 0.9668270085630032
Energy: 0.9537365913215003
Energy: 1.0547481525291944
Energy: -1.6501014732536163
Energy: 0.9914530770975003
Energy: 0.7965110624333157
Energy: 1.027314743122526
Energy: -1.6498522648527683
Energy: 0.9914530770878688
Energy: 0.7965110624429473
Energy: 0.9949181791182272
Energy: 0.999810574562111
Energy: 0.9060974591613262
Energy: 0.9761544120924782
Energy: 0.9949181791214377
Energy: 0.999810574562111
Energy: 0.906097459154905
Energy: 1.0046480667627449
Energy: 1.0760863316157014
Energy: 1.3463089800875965
Energy: 1.0088140997687414
Energy: 1.0046480667659554
Energy: 1.076086331586807
Energy: 1.346308980103649
Energy: 0.9588300977282678
Energy: 1.055688374076019
Energy: 0.8829918031959562
Energy: 1.052537707825436
Energy: 0.9588300977282678
Energy: 1.0556883740728087
Energy: 0.8829918031927457
Energy: 1.1119654639171863
Energy: 1.0969816582187002
Energy: 1.0493816432868481
Energy: -1.685168887484857
Energy: 1.1119654639236074
Energy: 1.0969816582219107
Energy: 1.0493816432868481
Energy: 0.9648377305408947
Energy: 1.1307894513524746
Energy: 1.1884619703186732
Energy: 1.1431236453101308
Energy: 0.9648377305344735
Energy: 1.1307894513524746
Energy: 1.1884619703218835
Energy: 1.0638659342647625
Energy: -1.8087431382715873
Energy: 1.0397847681984047
Energy: 1.0488389855319147
Energy: 1.0638659342647625
Energy: -1.8087182294479116
Energy: 1.0397847681984047
Energy: 0.972940827183676
Energy: 1.0416186466913593
Energy: 1.1108623556917192
Energy: 1.0398544193850354
Energy: 0.9729408271868867
Energy: 1.0416186466913593
Energy: 1.1108623556820876
Energy: 0.9180330437823621
Energy: -1.6542433732574424
Energy: 0.9566071767216636
Energy: 1.074824523157736
Energy: 0.9180330437855726
Energy: -1.6542265397763276
Energy: 0.9566071767312951

minimum gb energy = -2.418014846514847 eV
minimum distance =  2.24726981780399 Angstroms
sigma value = 365


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

Energy: 0.7325157448835564
Energy: 0.5375085065420443
Energy: -1.1124747916511843
Energy: 0.537508506533391
Energy: 0.7325157448835564
Energy: 0.5375085065398728
Energy: 0.17722435016859261
Energy: 0.7325157448821087
Energy: 0.5375085065500066
Energy: -0.24311926460037953
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Energy: 0.7325157448835564
Energy: 0.5375085065557975
Energy: 0.794338125654553
Energy: 0.7325157448842804
Energy: 0.5375085065138472
Energy: -1.2869904380179726
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Energy: 0.7325157448828326
Energy: 0.5375085065167425
Energy: 0.8496960547781484
Energy: 0.7325157448835564
Energy: 0.5375085064986462
Energy: -1.2276444602076468
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Energy: 0.537508506552902
Energy: -0.6540004663457625
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Energy: 0.5375085065297718
Energy: -1.134312045681267
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Energy: 0.7325157448842804
Energy: 0.5375085065348058
Energy: 0.4798556260708199
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Energy: 0.5375085065268763
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Energy: 0.7325157448850043
Energy: 0.537508506523981
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Energy: 0.5375085065015417
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Energy: 0.5375085065051609
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Energy: 0.5375085064928554
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Energy: 0.5375085065992283
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Energy: 0.537508506519638
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Energy: 0.7567284625698456
Energy: 0.5375085066013999
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Energy: 0.5375085064935793
Energy: 0.2976444413930018
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Energy: 0.5375085064877886
Energy: -1.1255441500893384
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Energy: 0.7325157448835564
Energy: 0.5375085064892362
Energy: -1.12790355853131
Energy: 0.7325157448828326
Energy: 0.5375085064805502
Energy: 0.8746094290583469
Energy: 0.537508506605743
Energy: 0.7325157448850043
Energy: 0.5375085064899601
Energy: 0.794338142237793
Energy: 0.7325157448842804
Energy: 0.5375085064509052
Energy: 0.7943380049752707
Energy: 0.5375085066267017
Energy: 0.7325157448842804
Energy: 0.5375085064436667
Energy: 0.014257498391149788
Energy: 0.7325157448842804
Energy: 0.53750850646173
Energy: 0.7943381023461016
Energy: 0.5375085066006761
Energy: 0.7325157448828326
Energy: 0.537508506447286
Energy: 0.7943380623791958
Energy: 0.7325157448835564
Energy: 0.5375085064639015
Energy: 0.7943381418492507
Energy: 0.5375085066223585
Energy: 0.7325157448842804
Energy: 0.5375085064653492
Energy: 0.7943381152487687
Energy: 0.732515744885728
Energy: 0.5375085064284658
Energy: 0.7943379500884964
Energy: 0.5375085066484171
Energy: 0.7325157448835564
Energy: 0.5375085064538005
Energy: 0.013169191529808959
Energy: 0.7325157448842804
Energy: 0.5375085064342566
Energy: 0.7943381233002026
Energy: 0.5375085066238063
Energy: 0.7325157448828326
Energy: 0.5375085064197798
Energy: 0.47985143075098785
Energy: 0.7325157448828326
Energy: 0.5375085064118174
Energy: 0.7943382099063847
Energy: 0.5375085066614465
Energy: 0.7325157448835564
Energy: 0.5375085064291898
Energy: 0.7943381637424795
Energy: 0.7325157448850043
Energy: 0.5375085064400474
Energy: 0.7943379163214853
Energy: 0.537508506667961
Energy: 0.7325157448835564
Energy: 0.5375085064313613
Energy: -0.06984821893140443
Energy: 0.7325157448842804
Energy: 0.5375085064176081
Energy: 0.7943380682368748
Energy: 0.5375085066650657
Energy: 0.7325157448835564
Energy: 0.5375085064284658
Energy: 0.7943381192361216
Energy: 0.7325157448828326
Energy: 0.5375085064081981
Energy: 0.794338237626167
Energy: 0.5375085066802664
Energy: 0.7325157448842804
Energy: 0.537508506427742
Energy: 0.7943381854352678

minimum gb energy = -1.2869904380179726 eV
minimum distance =  2.26151060875158 Angstroms
sigma value = 23