Model name: model_name=EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.311687663197519
cohesive_energy=3.8792944251854573
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=180.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[1.7961361373120397e-19, 3.02893094834334e-19, 3.8094793608954595e-19, 4.409846989187939e-19, 4.941433174582799e-19, 5.401658412699299e-19, 5.763942593179379e-19, 6.02701999648218e-19, 6.201577140756479e-19, 6.31078150012992e-19, 6.37339456298664e-19, 6.40327515721074e-19, 6.40880266659804e-19, 6.39382231507014e-19, 6.36075338934438e-19, 6.31640514011526e-19, 6.269445342972719e-19, 6.2283014470116e-19, 6.19925398463718e-19, 6.18630839743446e-19, 6.188214987628919e-19, 6.198837418712339e-19, 6.209924481019619e-19, 6.214827141519659e-19, 6.20766541196568e-19, 6.180508518019379e-19, 6.12289424626074e-19, 6.02367144731712e-19, 5.870967992330579e-19, 5.650572574557539e-19, 5.34555018697662e-19, 4.93556920810236e-19, 4.3991764928055e-19, 3.7171619432443796e-19, 2.8688414590740594e-19, 1.8347325724250998e-19, 5.89998341117232e-20, -9.0478919963565e-20, -2.70400952696814e-19, -5.16344679075618e-19]
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: 0.017826729230878323
Energy: 0.8613432557138085
Energy: -0.2154912676847027
Energy: 0.01835137034488485
Energy: 0.05274963926864496
Energy: -0.1956188256915113
Energy: 0.8613432557255175
Energy: 0.04632755080192212
Energy: -0.03297233203547144
Energy: 0.0838657811099247
Energy: -0.025187517211441968
Energy: -0.046013553068105194
Energy: -0.21549126770662555
Energy: -0.03297232939090511
Energy: 0.051065952614598606
Energy: -0.2274685885958391
Energy: -0.030341299902974787
Energy: -0.052392224416170995
Energy: 0.01835137034745912
Energy: 0.08386577874877742
Energy: -0.22746858858417182
Energy: 0.01876818281096117
Energy: 0.20844203266207845
Energy: -0.20365413757901782
Energy: 0.052749639269766016
Energy: -0.02518751498179016
Energy: -0.03034130131272093
Energy: 0.20844203265659775
Energy: 0.04253486052906991
Energy: -0.0019649062288006353
Energy: -0.19561882633757052
Energy: -0.04601369372828436
Energy: -0.05239309491848964
Energy: -0.2036541375808447
Energy: -0.0019649062335339745
Energy: -0.3525867608071842

minimum gb energy = -0.3525867608071842 eV
minimum distance =  2.33241900120397 Angstroms
sigma value = 1


========================================
theta = 20.049975724151484
========================================

Energy: -4.59579108951397
Energy: -12.471158032457081
Energy: -12.860105760789345
Energy: -12.07623198718444
Energy: -12.741023166254879
Energy: -13.128553340559874
Energy: -11.202790249458538
Energy: -12.063443618419164
Energy: -11.6227760240135
Energy: -12.172708294664229
Energy: -12.143958464402795
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Energy: -2.3589480709644164
Energy: -12.885608565077465
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Energy: -7.486915295777802
Energy: -6.825004941566181
Energy: -12.086062511681527
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Energy: -11.88137521475386
Energy: -11.97379905939975
Energy: -11.854633868616085
Energy: -7.148737263627602
Energy: -16.646081767043867
Energy: -12.761797182258828
Energy: -14.874438010506513
Energy: -12.538482736330822
Energy: -13.933730929932434
Energy: -13.977185929789673
Energy: -13.000316717959194
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Energy: -11.93616757831
Energy: -11.472310384354017
Energy: -13.265407667047516
Energy: -7.06909585012918
Energy: -2.249493950794463
Energy: -1.9385358951204241
Energy: -2.0370906872795334
Energy: -7.19301717616386
Energy: -12.915931511999935
Energy: -16.01699693540203
Energy: -3.1835583657787976
Energy: -3.961297207287271
Energy: -2.1512138605821916
Energy: -14.200504775054839
Energy: -14.748028840935387
Energy: -11.894211628585568
Energy: -12.72512454885541
Energy: -12.75421159413089
Energy: -3.3398211784256544
Energy: -1.9070265008306444
Energy: -11.81304043266437
Energy: -15.40430927869888
Energy: -12.440913260934463
Energy: -13.47832268291288
Energy: -7.067870441862144
Energy: -13.102427928841085
Energy: -7.235751415809687
Energy: -11.56796915110271
Energy: -13.959593182471231
Energy: -12.591824839756853
Energy: -11.359425212717092
Energy: -12.143611105091953
Energy: -13.340208262083369
Energy: -15.474063333863414
Energy: -11.540330182145436
Energy: -8.629074226606752
Energy: -7.193097385664336
Energy: -7.853078203524328
Energy: -7.606839450805387

minimum gb energy = -16.646081767043867 eV
minimum distance =  2.29650418230544 Angstroms
sigma value = 33


========================================
theta = 22.84350731792459
========================================

Energy: -2.568012847542822
Energy: -3.253441367489845
Energy: -3.078555930125256
Energy: -2.5498704492163746
Energy: -2.8950593360594565
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Energy: -3.0250889075632754
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Energy: -2.5839290532383834
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Energy: -2.3390066139014687
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Energy: -2.8023009803919696
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Energy: -2.3564809040530057
Energy: -2.0934704009668526
Energy: -2.3318539954763184
Energy: -2.8667446145620668
Energy: -2.110662422413642
Energy: -3.0552145034339566
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Energy: -3.131490649703957
Energy: -2.6932040621967976
Energy: -2.5665193871219745
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Energy: -3.0684008567597068
Energy: -2.5438429155318993
Energy: -2.1219232840754945
Energy: -2.766178567921042
Energy: -2.3313971670425495
Energy: -3.054420367695425
Energy: -2.705055999536934
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Energy: -2.3843386423896082
Energy: -2.9567684389914404
Energy: -2.6132163662038987
Energy: -2.643851734001259
Energy: -2.7327881594543375
Energy: -2.762334085348802
Energy: -2.3314304394553442
Energy: -2.7244249315861766
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Energy: -1.9922926722768082
Energy: -5.385973579259355
Energy: -1.583332411812725
Energy: -2.0831300495619005
Energy: -3.1725036687503727

minimum gb energy = -5.891918067477041 eV
minimum distance =  2.23913793951965 Angstroms
sigma value = 51


========================================
theta = 26.525352016609688
========================================

Energy: -1.8944190640447245
Energy: -9.482761452492223
Energy: -9.404758392917065
Energy: -1.5893132664094505
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Energy: -9.734309835513717
Energy: -9.374884634485543
Energy: -9.404876756096746
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Energy: -9.819553024393509
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Energy: -1.4519931745608894
Energy: -9.803577673288641
Energy: -1.566607807050827
Energy: -1.585220787735221
Energy: -1.1894012671359515
Energy: -10.446336840365088
Energy: -1.0712562227202922
Energy: -1.3152705805770797
Energy: -9.695762641316488
Energy: -9.42728077227594
Energy: -9.67149946203488
Energy: -10.538189013711543
Energy: -1.1884078237731424
Energy: -10.300319288025845
Energy: -1.5452392560882457
Energy: -1.2412884415467644
Energy: -9.590269113593175
Energy: -10.271710838296315
Energy: -9.520611748755083
Energy: -8.918149232753546
Energy: -9.430580878936704
Energy: -9.554052767378469
Energy: -9.378831671371904

minimum gb energy = -10.974047717363652 eV
minimum distance =  2.28334676817288 Angstroms
sigma value = 19


========================================
theta = 31.586338096527925
========================================

Energy: 0.3809161600381373
Energy: -2.2883325593014803
Energy: -1.5551966000229236
Energy: -1.5507119078004896
Energy: -6.9396372510549975
Energy: -1.5556202586402537
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Energy: -0.7878852742351853
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Energy: 0.17054769911225257
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Energy: -0.48747481019359723
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Energy: -0.5027180292860669
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Energy: -2.0206829273272655
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Energy: -1.1492106568205855
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Energy: -1.3955832366353949
Energy: -0.9510538353069564
Energy: -0.7582123817684563
Energy: -1.3034821942518986

minimum gb energy = -8.63301583422823 eV
minimum distance =  2.30119262678249 Angstroms
sigma value = 27


========================================
theta = 38.94244126898138
========================================

Energy: -0.8043796053034126
Energy: -7.678003736001877
Energy: -7.439572319991059
Energy: -2.2698360203670616
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Energy: -7.47328855714673
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Energy: -4.6867527108827565
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Energy: -4.249400580252047
Energy: -9.843259166302389
Energy: -0.8079299955207052
Energy: -0.8137154172980915
Energy: -1.2939429635513824
Energy: -0.8393830864783575
Energy: -1.3169779360277842
Energy: -1.3518409310305304
Energy: -1.1389048623856255
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Energy: -1.1566462078699713
Energy: -1.1813555769014075
Energy: -4.388073665599337
Energy: -10.849494397870947
Energy: -1.1537528769486272
Energy: -1.4170240821510196
Energy: -4.462171534280523
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Energy: -0.3976084616532645
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Energy: -9.032231389576266
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Energy: -4.547112990427536
Energy: -1.6547899357087494
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Energy: -7.38579544923963
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Energy: -8.001764674271078
Energy: -7.732135817941966
Energy: -0.15240041359577952
Energy: -0.9504452505310389
Energy: -1.2781960942001747
Energy: -1.4318908401648087
Energy: -1.1457945401331704
Energy: -1.2392430343055996
Energy: -0.14387969995424024
Energy: -1.1691311064154528
Energy: -1.1658313400166609
Energy: -1.3152622257468738
Energy: -1.2159054835891694
Energy: -1.2078420530537823
Energy: -1.4320305289853197
Energy: -1.2889233019931576
Energy: -1.4080951060075277
Energy: -1.338013767200317
Energy: -1.3621505046177367
Energy: -1.4379488688173183

minimum gb energy = -10.849494397870947 eV
minimum distance =  2.28625272859972 Angstroms
sigma value = 9


========================================
theta = 44.00342734889962
========================================

Energy: -7.021435434985031
Energy: -3.6989422536447996
Energy: -5.518275394648105
Energy: -5.5351506609138665
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Energy: -3.2463736241000443
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Energy: -3.0283757073495727
Energy: -2.589308045357651
Energy: -2.9006492165326736
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Energy: -2.6859260353274492
Energy: -6.931949213912221
Energy: -2.953363330151622
Energy: -7.366951430786647

minimum gb energy = -7.817629258053271 eV
minimum distance =  2.26146037408531 Angstroms
sigma value = 57


========================================
theta = 50.47880364135782
========================================

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Energy: -6.538313774955193
Energy: -6.7201982074318165
Energy: -7.616119530530052
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Energy: -3.7936187362809015
Energy: -2.4124555406102814
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Energy: -2.5801030411641257
Energy: -2.5752888489311854
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Energy: -2.2276953641642216
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Energy: -2.3377778049899764
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Energy: -2.346005679521517
Energy: -2.483252340846093
Energy: -2.167852037244724
Energy: -6.562123592197396
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Energy: -6.975226562307248
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Energy: -6.849306108662904
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Energy: -6.781303298783937
Energy: -6.809980019700299
Energy: -8.343047463305497
Energy: -6.589612784355632

minimum gb energy = -8.343047463305497 eV
minimum distance =  2.37863930032434 Angstroms
sigma value = 11


========================================
theta = 55.8767054592047
========================================

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Energy: -4.2187965676797
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Energy: -3.732645769419745
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Energy: -4.572667851957889
Energy: -4.318580072659321
Energy: -4.697397388386545
Energy: -4.299360765630351
Energy: -5.018778013299271
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Energy: -4.524101611565642
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Energy: -4.498042832057154
Energy: -3.9247335358923614
Energy: -5.202574641701836
Energy: -4.337357277645609
Energy: -5.034434031826094

minimum gb energy = -11.05837787991881 eV
minimum distance =  2.31427322403612 Angstroms
sigma value = 41


========================================
theta = 58.99241699313286
========================================

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Energy: -6.397701460974287
Energy: -6.370683531224546

minimum gb energy = -8.710247969376677 eV
minimum distance =  2.42370908665334 Angstroms
sigma value = 33


========================================
theta = 62.439396894736774
========================================

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minimum gb energy = -10.004824704265166 eV
minimum distance =  2.30812082371582 Angstroms
sigma value = 67


========================================
theta = 70.52877936550931
========================================

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minimum gb energy = -10.784830719413877 eV
minimum distance =  2.31414210895627 Angstroms
sigma value = 3


========================================
theta = 77.88488253796277
========================================

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minimum gb energy = -6.299738588002966 eV
minimum distance =  2.2693828965924 Angstroms
sigma value = 81


========================================
theta = 80.63108442154517
========================================

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Energy: -9.612241971721842
Energy: -1.1768127962852695
Energy: -7.732364263580986
Energy: -12.32522558064807
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Energy: -9.321685341166406
Energy: -8.799430607651765
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Energy: -12.485149769078667
Energy: -8.174773302694948
Energy: -7.658511154069568
Energy: -7.61233794550804
Energy: -6.532921767010576
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Energy: -10.606170769081128
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Energy: -7.078050151746126
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Energy: -9.550532988909596
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Energy: -10.729749356400234
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Energy: -8.241632565070624
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Energy: -7.639264412918427
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Energy: -8.54305386049518
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Energy: -7.082878026071103
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Energy: -10.243231093956865
Energy: -10.24593205606755
Energy: -10.03151180239576
Energy: -8.142809421079598
Energy: -5.1355933370238676
Energy: -7.883512202572847
Energy: -9.628689420356695
Energy: -9.644237263986401
Energy: -1.0988253105822752
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Energy: -8.067429611783542
Energy: -6.705083683308567
Energy: -7.57159235605163
Energy: -7.640406342355806

minimum gb energy = -12.485149769078667 eV
minimum distance =  2.28633929556994 Angstroms
sigma value = 43


========================================
theta = 82.945868617881
========================================

Energy: -8.549891411616324
Energy: -2.574960668125366
Energy: -5.770575601789665
Energy: -6.258160381032177
Energy: -6.340829886834371
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Energy: -2.4884975221691543
Energy: -6.4773459040895105
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Energy: -2.6677381064150967
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Energy: -6.27807206987624
Energy: -6.131377765012677
Energy: -6.5921860985423475
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Energy: -6.05068977025556
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Energy: -6.681383746381901
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Energy: -6.854478766645824
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Energy: -6.9665529396907555
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Energy: -5.957618019162762
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Energy: -6.65276028588293
Energy: -6.441262673229452
Energy: -6.2339356282207445
Energy: -6.089450540691738
Energy: -6.681673590500583
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Energy: -6.180113036610869
Energy: -6.558202268507689
Energy: -2.804003559829499
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Energy: -6.323596534809996
Energy: -2.865673194662263
Energy: -6.225578233892698
Energy: -6.015209822342945
Energy: -2.834766825320258

minimum gb energy = -9.619768149465475 eV
minimum distance =  2.27366810137976 Angstroms
sigma value = 57


========================================
theta = 86.6277133165661
========================================

Energy: -7.618994690280388
Energy: -7.409849550277822
Energy: -3.403399592116662
Energy: -8.002385036078387
Energy: -6.983415422548287
Energy: -7.51947335664785
Energy: -7.910933765976211
Energy: -7.901908442687075
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Energy: -7.785106845887445
Energy: -7.950641516038794
Energy: -7.816794900787128
Energy: -11.068512371776539
Energy: -7.854247264801175
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Energy: -8.22018432675662
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Energy: -7.891777683248479
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Energy: -7.905178756259798
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Energy: -8.333422376621845
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Energy: -7.830280065837735
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Energy: -7.755546326096443
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Energy: -6.423579602894023
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Energy: -7.6119848103043015
Energy: -8.173288444917628
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Energy: -7.905343170853742
Energy: -7.870981201723652
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Energy: -6.630247805741158
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Energy: -7.647609463354351
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Energy: -8.156264141573384
Energy: -7.931620693515749
Energy: -8.134453377410372
Energy: -7.890764463391305
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Energy: -7.871225756571739
Energy: -7.202361078199981
Energy: -7.68988384175461
Energy: -7.854725714085448
Energy: -7.243858932042148
Energy: -7.869794287284216
Energy: -8.068741625261909
Energy: -8.123517676354266
Energy: -8.06549270931687
Energy: -7.671838011185167
Energy: -7.419148665816021
Energy: -7.565029197632136
Energy: -7.909389924352823
Energy: -8.167655736785088
Energy: -7.636182150944451
Energy: -7.83947490308265
Energy: -7.630383173574545
Energy: -7.6732036960444585
Energy: -7.625808187147107

minimum gb energy = -11.402064988117301 eV
minimum distance =  2.29375277152972 Angstroms
sigma value = 17


========================================
theta = 93.3722866834339
========================================

Energy: -7.9975984301295435
Energy: -7.575004577199095
Energy: -7.78468291425132
Energy: -6.54215759836147
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Energy: -9.356305261419623
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Energy: -7.511396875574636
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Energy: -7.465531252897016
Energy: -7.624813884135172
Energy: -9.81772455028481
Energy: -7.02161052611634
Energy: -7.20823964265346
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Energy: -7.316307355466368
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Energy: -7.844916870688056
Energy: -6.615948869288747
Energy: -7.752035991141991
Energy: -7.952815991309241
Energy: -6.836791484967761

minimum gb energy = -10.66182565124356 eV
minimum distance =  2.27781425043553 Angstroms
sigma value = 17


========================================
theta = 97.054131382119
========================================

Energy: -6.2396177669542165
Energy: -3.77802070547433
Energy: -6.736624852267122
Energy: -5.7659168947916974
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minimum gb energy = -12.390712289463446 eV
minimum distance =  2.26964861896241 Angstroms
sigma value = 57


========================================
theta = 99.36891557845483
========================================

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Energy: -3.9250893492747654
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Energy: -4.831811400477436
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Energy: -5.070228096709345
Energy: -4.894620815203518
Energy: -4.338441025509923
Energy: -6.458094257232779

minimum gb energy = -10.907635297171305 eV
minimum distance =  2.29651499664046 Angstroms
sigma value = 43


========================================
theta = 102.11511746203723
========================================

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Energy: -3.2057677817104717
Energy: -3.072182260484483
Energy: -3.16431294031742
Energy: -3.109932270015287

minimum gb energy = -5.877759997933915 eV
minimum distance =  2.29291911277022 Angstroms
sigma value = 81


========================================
theta = 109.47122063449069
========================================

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Energy: -0.17712744256711827
Energy: -1.9777086352790272
Energy: -1.5646500680310231
Energy: -0.4601574500157149
Energy: -2.4449277072770643
Energy: -2.4234829262538944
Energy: 0.055913458360718704
Energy: -2.1222907865700122
Energy: -1.9157158639013192
Energy: -0.40062789372290386
Energy: -2.1284704281760995
Energy: -1.6644404753883968
Energy: -2.9709152250121833
Energy: -0.4408969056322396
Energy: -0.4575773394602365
Energy: -1.7039208809052313
Energy: -0.12099609911689342
Energy: -0.4576527187923935

minimum gb energy = -6.483936824731446 eV
minimum distance =  2.33235222366143 Angstroms
sigma value = 3


========================================
theta = 117.56060310526324
========================================

Energy: -1.098956391319848
Energy: -3.116235065290315
Energy: -3.746051385232345
Energy: -4.3861316322495245
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Energy: -3.2347285698453017
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Energy: -6.3371057939179805
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Energy: -2.393335374535902
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Energy: -2.4912201615044625
Energy: -3.153122852684168
Energy: -0.7105068951396313
Energy: -2.7535782874034367
Energy: -2.972113416843356
Energy: -2.753897859938335
Energy: -2.5735035412790253
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Energy: -2.8887239777345757
Energy: -2.55289176072165
Energy: -2.8561214162644832
Energy: -3.0422090178388577
Energy: -6.214340278301163
Energy: -3.0435821825404994
Energy: -0.49864883102043445
Energy: -3.4713281977471184
Energy: -3.102216461602841
Energy: -3.625689199067036
Energy: -5.916926424018616
Energy: -3.3908267347881065
Energy: -2.8381360997522163
Energy: -3.2082900422881813
Energy: -3.1280365133176304
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Energy: -2.97559073749206
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Energy: -2.698134699972466
Energy: -3.082315052631066
Energy: -3.4130285611147784
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Energy: -3.056340899611076
Energy: -3.0465861053500043
Energy: -0.8395132167081327
Energy: -2.920427485714543
Energy: -3.0015857868516846
Energy: -2.9218094333494045
Energy: -2.923008917628506
Energy: -3.0771370076271203
Energy: -0.9181312250937876
Energy: -3.0383384199966494
Energy: -3.079469405433586
Energy: -5.789420375689439
Energy: -3.0582632191435404
Energy: -3.455924302071776
Energy: -3.088247015955913
Energy: -3.0816621177744494
Energy: -3.103545218146444
Energy: -3.052392740766648
Energy: -3.3663776400753687
Energy: -3.128539497144765
Energy: -6.143739235763706
Energy: -3.7214333581469083
Energy: -3.4976559472472744
Energy: -2.7842385302008976
Energy: -5.366539781964665
Energy: -3.2764822199402484
Energy: -2.518865173590923
Energy: -3.335318610856047
Energy: -3.4286907792332766
Energy: -3.085338036706545
Energy: -5.653330125698835
Energy: -3.569036296177449
Energy: -3.4940660873163987
Energy: -3.427472222598308
Energy: -3.4840211778872354
Energy: -3.806102549679913
Energy: -2.904936059971536
Energy: -3.688093292126302

minimum gb energy = -6.3371057939179805 eV
minimum distance =  2.28813975171696 Angstroms
sigma value = 67


========================================
theta = 121.00758300686714
========================================

Energy: -4.829367068566158
Energy: -8.723898628582594
Energy: -8.726584104001303
Energy: -8.472356100325554
Energy: -4.531828008648254
Energy: -8.463514496821087
Energy: -4.654975696072139
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Energy: -8.698252433955563
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Energy: -8.512655770618453
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Energy: -9.393164983191758
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Energy: -0.5700964378138542
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Energy: -9.700670310097221
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Energy: -9.602235527928359
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Energy: -4.292003589620933
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Energy: -4.039752759611726
Energy: -9.254730394001644
Energy: -8.815908909419914
Energy: -9.097481922679409
Energy: -9.080152508145334
Energy: -9.070415809025919
Energy: -4.2622229769187365
Energy: -4.268204372890736
Energy: -4.300195046173481
Energy: -4.029697729404258
Energy: -4.192950873452055
Energy: -9.108931141891812
Energy: -0.7577220195565014
Energy: -9.006047304144326
Energy: -9.127216667805278
Energy: -9.1561483568956
Energy: -9.01769334706828
Energy: -8.880447608357377
Energy: -4.198545229211903
Energy: -8.764594750568758
Energy: -8.89657272929275
Energy: -8.57633972591297
Energy: -9.203903160193668
Energy: -8.647053045836307
Energy: -4.307857685968381
Energy: -8.812429583862626
Energy: -8.994659015518822
Energy: -8.475063108435348
Energy: -8.794347784410192
Energy: -9.032997484699427
Energy: -4.763468102176139
Energy: -9.003577219727633
Energy: -8.810439004858766
Energy: -4.811083799737723
Energy: -8.736080169597642
Energy: -8.802989361175657

minimum gb energy = -9.70476438000099 eV
minimum distance =  2.26413890579894 Angstroms
sigma value = 33


========================================
theta = 124.1232945407953
========================================

Energy: -6.572208309658146
Energy: -6.643378988433807
Energy: -3.5773787255936016
Energy: -6.6848095533506875
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Energy: -6.240767635876336
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Energy: -6.597972319101838
Energy: -6.445188520039065
Energy: -0.3157005916171347
Energy: -7.252549587826286
Energy: -7.123397436118006
Energy: -6.73091992873574
Energy: -6.886733826112655
Energy: -6.975115854684255
Energy: -3.8437312488962156
Energy: -7.008807547464924
Energy: -6.712429117729748
Energy: -6.583396921645876
Energy: -7.018458130098785
Energy: -6.9583282722776865

minimum gb energy = -7.451873329579221 eV
minimum distance =  2.25690908105945 Angstroms
sigma value = 41


========================================
theta = 129.5211963586422
========================================

Energy: -1.1268847230602153
Energy: -7.947587370287448
Energy: -7.782548862149753
Energy: -7.938314580866078
Energy: -8.162450604853866
Energy: -7.8986547431158645
Energy: -7.828433420015557
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Energy: -7.989584756530543
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Energy: -8.2956253963458
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Energy: -8.005597023846969
Energy: -8.101563846720458
Energy: -8.081570465122573
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Energy: -0.8029318193385975
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Energy: -8.155448088833058
Energy: -7.206132102438789
Energy: -7.8224934028089965
Energy: -8.152305342843123
Energy: -0.2835095172178551
Energy: -7.725637470094615
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Energy: -8.28362141813292
Energy: -8.122530067800907
Energy: -8.091723521078475
Energy: -0.5948721829946129
Energy: -8.349721944910623
Energy: -8.400188036984023
Energy: -8.087611058674996
Energy: -8.168406244982098
Energy: -7.629103850228356
Energy: -0.2804794977329268
Energy: -8.300244974797025
Energy: -8.199918052280278
Energy: -8.27745283023761
Energy: -8.386628995756963
Energy: -8.185875213691299
Energy: -0.37457883459341956
Energy: -8.118955022149871
Energy: -7.766029675802146
Energy: -7.612565634429665
Energy: -8.151858643982182
Energy: -7.461180864315604
Energy: -0.3802968874822821
Energy: -7.870312800123257
Energy: -8.272574127155956
Energy: -8.16057118616452
Energy: -7.532479581891849
Energy: -8.236806985238829
Energy: -0.4087502339663624
Energy: -8.070402900293065
Energy: -7.970178618601859
Energy: -8.129289045821753
Energy: -8.014405471273127
Energy: -7.93071455925534
Energy: -0.9715767014416283
Energy: -7.516240063822543
Energy: -8.047975178010432
Energy: -7.484976413669421
Energy: -8.199192782609618
Energy: -7.789475894072995

minimum gb energy = -8.400188036984023 eV
minimum distance =  2.29400578254383 Angstroms
sigma value = 11


========================================
theta = 135.99657265110037
========================================

Energy: -0.617286319224347
Energy: -5.565140293504671
Energy: -2.4506764426346708
Energy: -4.552795090568796
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Energy: -5.067910566780764
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Energy: -0.19646124751605915
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Energy: -5.380245688971083
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Energy: -2.3561307698495146
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Energy: -2.534967242020704
Energy: -2.3810970106773266
Energy: -2.0446500305574
Energy: -4.885436884184393
Energy: -2.3269552315573248
Energy: -0.08632508369991738
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Energy: -0.5563404210205076
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Energy: -2.35426940980195
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Energy: -4.88617661733189
Energy: -2.1455885349208526
Energy: -5.332397576658258
Energy: -0.13065630513158555
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Energy: -5.296317592854726
Energy: -5.368443925453066
Energy: -0.08694315702399286
Energy: -5.207734459520133
Energy: -4.270659030159928
Energy: -5.35154442406149
Energy: -2.703082750500465
Energy: -5.135073074642493
Energy: -0.03095324487028576
Energy: -2.1802222189694263
Energy: -2.250872325879633
Energy: -2.0845585511334734
Energy: -1.9483228970566384
Energy: -2.3026290136002663
Energy: -0.09206584005826704
Energy: -5.465356458248812
Energy: -5.444918866758805
Energy: -2.5819927381189656
Energy: -5.303804858971525
Energy: -2.6543493513813177
Energy: -0.15301777226502705
Energy: -2.000208914997474
Energy: -1.8297904154291902
Energy: -2.4583318889748935
Energy: -1.9759317255198687
Energy: -2.385109579463127
Energy: -0.14472275120144987
Energy: -5.809694113863811
Energy: -5.6145403575185355
Energy: -5.129995270739048
Energy: -4.449522670165697
Energy: -5.432306369819979
Energy: -0.11445112448279904
Energy: -2.435400454436119
Energy: -2.4314380411099585
Energy: -5.557298053735859
Energy: -2.1668022235762177
Energy: -5.243862268437714
Energy: -5.113490510317086
Energy: -5.216020710018354
Energy: -5.340734868092284
Energy: -5.055156090713039
Energy: -2.3571054223251897
Energy: -5.182357866853645

minimum gb energy = -5.89665843520691 eV
minimum distance =  2.28808875677958 Angstroms
sigma value = 57


========================================
theta = 141.05755873101862
========================================

Energy: -0.21117969088128505
Energy: -5.864990054795585
Energy: -5.937409140654329
Energy: -5.658873412309869
Energy: -5.817467769095787
Energy: -5.803440523895848
Energy: -0.42759036356164476
Energy: -5.782615000916634
Energy: -5.948645339248283
Energy: -5.796018676504255
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Energy: -0.07970635144389719
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Energy: -5.81048876476397
Energy: -6.8917736558458085
Energy: -5.925549383748394
Energy: 0.023521427867767
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Energy: -7.22822214150961
Energy: -6.079960249690635
Energy: 0.020970845045527136
Energy: -5.980781619044403
Energy: -5.958157095463197
Energy: -5.847266512586592
Energy: -5.943512638858179
Energy: -5.946593922404404
Energy: 0.009364474429378182
Energy: -5.913950921600518
Energy: -5.980252229977709
Energy: -5.853668171730787
Energy: -5.71551036405504
Energy: -5.861135926749341
Energy: 0.01821387195661963
Energy: -6.402701535290129
Energy: -5.899182868216426
Energy: -5.967491979574833
Energy: -7.104995798815964
Energy: -5.92290649473429
Energy: -0.05914388749032897
Energy: -5.94010448453774
Energy: -5.95638549412008
Energy: -5.969885897798781
Energy: -5.863957463413389
Energy: -6.013598890600005
Energy: -0.43914519573844785
Energy: -6.0644573370480375
Energy: -6.612173822915203
Energy: -5.645295302195781
Energy: -5.850132162162078
Energy: -7.310458668144907
Energy: -0.43839815399680165
Energy: -5.943289343516125
Energy: -6.622068642895582
Energy: -5.6653150529790945
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Energy: -6.89207250302487
Energy: -0.07036559267845935
Energy: -6.0238575274125035
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Energy: -0.05740414193069703
Energy: -6.965804640390269
Energy: -6.249645118087782
Energy: -6.126553785669899
Energy: -6.713325513368935
Energy: -6.03199134148286
Energy: 0.02137539994033619
Energy: -6.0037246530225605
Energy: -5.95535351093364
Energy: -5.832795739792107
Energy: -6.084129657744652
Energy: -5.967068859206384
Energy: 0.021519694688503795
Energy: -5.999863407965456
Energy: -5.977033626293195
Energy: -5.8361809282668595
Energy: -6.033784341398118
Energy: -5.92183341244859
Energy: 0.029011211156615525
Energy: -6.6939818734087755
Energy: -5.9658854155382475
Energy: -0.9657373153365904
Energy: -6.912065645495136
Energy: -5.842823024323218
Energy: 0.05338650692560942
Energy: -7.150091099509889
Energy: -6.422821207622751
Energy: -5.96132740538603
Energy: -7.324868248350209
Energy: -5.917845128064127
Energy: -0.43049367894419144
Energy: -5.698308127735041
Energy: -5.800589536205043
Energy: -5.663932618182807
Energy: -6.004325351278707
Energy: -6.010257469198073

minimum gb energy = -7.337870305852688 eV
minimum distance =  2.31040884573631 Angstroms
sigma value = 9


========================================
theta = 148.41366190347208
========================================

Energy: -0.3501830592860662
Energy: -6.041383034814388
Energy: -7.992360184480147
Energy: -7.267175201678389
Energy: -7.048390760946705
Energy: -7.683147775897292
Energy: -0.4584633175836316
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Energy: -0.38191296305948924
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Energy: -7.592341074686514
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Energy: -7.451311485222926
Energy: -0.36137841537853027
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Energy: -7.5926331583175
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Energy: -7.883461568210102
Energy: -7.8927465045130845
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Energy: -7.574538216644047
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Energy: -0.3794557381439328
Energy: -7.179787402848392
Energy: -7.410614229395799
Energy: -7.471615313454681
Energy: -7.446437674075518
Energy: -7.42496445247993
Energy: -0.3728887097309958
Energy: -6.546680900139073
Energy: -6.238849078399685
Energy: -6.358445098770793
Energy: -6.65807639092551
Energy: -6.640944028222993
Energy: -0.37665022203778564
Energy: -7.2440180136520995
Energy: -6.802839143471498
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Energy: -7.429985849590061
Energy: -7.390899227450663
Energy: -0.8264140809720542
Energy: -7.826649249033153
Energy: -7.5021383512515705
Energy: -7.853517224112483
Energy: -7.163193719122318
Energy: -6.564373191345853

minimum gb energy = -8.41249963148998 eV
minimum distance =  2.3122505430463 Angstroms
sigma value = 27


========================================
theta = 153.4746479833903
========================================

Energy: 0.34527694480809085
Energy: -8.49933356240455
Energy: -5.9678489223627516
Energy: -6.60069721047237
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Energy: -0.5836579072047928
Energy: -5.905059808593767
Energy: -6.268652217432254
Energy: -7.361508058301612
Energy: -6.023377603378714
Energy: -6.119103949818731
Energy: -0.26823321333698896
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Energy: -8.446303114816027
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Energy: -6.051593439285815
Energy: -3.3066016704919408
Energy: -0.10839249715472661
Energy: -6.656717011135601
Energy: -7.171631929171199
Energy: -6.061516674698437
Energy: -7.205679393246489
Energy: -6.498025628133879
Energy: -0.12403198456180026
Energy: -6.192920890233231
Energy: -6.765900382223099
Energy: -0.6883541184884702
Energy: -6.800724282788008
Energy: -5.964879822592737
Energy: -0.2311522650686532
Energy: -3.1176005954837693
Energy: -3.239430279088375
Energy: -3.2548516187960264
Energy: -6.807333744359868
Energy: -3.1656800455676395
Energy: -1.2979390371777606
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Energy: -6.565598626909987
Energy: -6.862036789027559
Energy: -8.490602978008365
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Energy: -0.024601808762407973
Energy: -6.724300936554292
Energy: -6.709197676045777
Energy: -0.7030194517339665
Energy: -6.844084401784738
Energy: -6.923761423257977
Energy: 0.11981977924638153
Energy: -8.58883148683608
Energy: -8.46534263419747
Energy: -5.620983305692022
Energy: -6.053261097622665
Energy: -8.363365718677231
Energy: -0.7542315888427344
Energy: -6.810219441645647
Energy: -6.140127277995094
Energy: -6.409892126542105
Energy: -5.916528878578307
Energy: -7.205170028332072

minimum gb energy = -10.138151404727958 eV
minimum distance =  2.28503485554064 Angstroms
sigma value = 19


========================================
theta = 157.15649268207542
========================================

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Energy: -6.8212109297814045
Energy: -7.270281469694255
Energy: -4.465816858597432
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Energy: -0.2250289479243361
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Energy: -7.201667552839203
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Energy: -8.261287922882572
Energy: -0.21704215340881683
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Energy: -5.185515544013248
Energy: -1.8213364207589515
Energy: -8.385425705717925
Energy: -0.16076354824117256
Energy: -5.073776475200419
Energy: -5.333878451610663
Energy: -8.190865201720976
Energy: -4.866518992479114
Energy: -5.524347312958695
Energy: -0.09368059897647044
Energy: -5.495469599708547
Energy: -5.227213270725175
Energy: -7.376047269579233
Energy: -4.9817103991816465
Energy: -5.098570498517834
Energy: -0.30450727485718726
Energy: -8.582703646751566
Energy: -7.381203740192743
Energy: -7.363045749719989
Energy: -8.247347564427569
Energy: -7.490863561503029
Energy: -0.4559173154229973
Energy: -7.201144962861847
Energy: -7.211514280407775
Energy: -7.364396120632906
Energy: -7.343913313133312
Energy: -7.113195409891496
Energy: -0.12936696585797872
Energy: -7.4622130950455325
Energy: -7.975584271080595
Energy: -8.768421748395404
Energy: -7.406074073871257
Energy: -7.407113994340917
Energy: -0.0068397601541385755
Energy: -7.48393177708102
Energy: -7.9274241724482595
Energy: -7.468408978244204
Energy: -7.451545665972644
Energy: -7.001775276358717
Energy: -0.721518777263573
Energy: -8.27386981955247
Energy: -7.392531393161999
Energy: -5.08630426992539
Energy: -7.120274460240429
Energy: -7.337500278090189

minimum gb energy = -8.768421748395404 eV
minimum distance =  2.28422675033632 Angstroms
sigma value = 101


========================================
theta = 159.95002427584853
========================================

Energy: -0.4521179520499214
Energy: -9.234260147449863
Energy: -8.97568630003573
Energy: -5.947303432635736
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Energy: -0.26761161810165424
Energy: -9.603390693232022
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Energy: -2.0148542882179874
Energy: -0.19660532971829087
Energy: -5.673867754830428
Energy: -1.6768605839832074
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Energy: -9.216581662639156
Energy: -9.190927612810079
Energy: -0.6663508720825011
Energy: -9.39530222175306
Energy: -9.777639390652565
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Energy: -9.314942872875248
Energy: -9.99047143475439
Energy: -0.7832256267744598
Energy: -9.697335653419957
Energy: -9.951788010280602
Energy: -5.757576269641469
Energy: -9.850920834125095
Energy: -9.695991826037398
Energy: -0.16595103162582917
Energy: -5.410479755021527
Energy: -9.734550993705655
Energy: -1.0268176151595056
Energy: -10.165725956332384
Energy: -1.1984988253922182
Energy: -0.09560198970313356
Energy: -5.670866398709258
Energy: -9.702691200078318
Energy: -5.472747140214282
Energy: -9.377963551961289
Energy: -0.9195699445475415
Energy: -0.8637376221212578
Energy: -5.774630887496808
Energy: -8.807826964238934
Energy: -5.980818659993615
Energy: -5.651633532872136
Energy: -9.307837131782518

minimum gb energy = -10.511699633423458 eV
minimum distance =  2.2785209125244 Angstroms
sigma value = 33


========================================
theta = 180.0
========================================

Energy: 0.020168641759962858
Energy: -11.099054993556607
Energy: -11.4902159004962
Energy: 0.024687399304322323
Energy: -10.575117528676673
Energy: -0.05578084279898996
Energy: -11.769363520643022
Energy: 0.21969420541606963
Energy: 0.21896777957059438
Energy: 0.22005939251918974
Energy: 0.21892509846961453
Energy: 0.2193068210372012
Energy: -10.436402863451633
Energy: 1.4927302830122329
Energy: 1.4976359359142692
Energy: -10.532631901396341
Energy: 1.4981913750225373
Energy: 1.496300257870743
Energy: 0.24617975672661935
Energy: 0.21969432894503135
Energy: 0.21896777956956678
Energy: 0.22005939254552517
Energy: 0.21892392070318434
Energy: 0.21930682103514604

minimum gb energy = -11.769363520643022 eV
minimum distance =  2.31969456991959 Angstroms
sigma value = 1