Model name: model_name=EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
a1: a1=[1, -1, 0]
a2: a2=[1, 1, -2]
a3: a3=[1, 1, 1]
Species: species=Fe
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.860342010855675
cohesive_energy=4.301279955555746
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: 0.016269083781530417
Energy: -2.970962728171629
Energy: 0.016269083781121418
Energy: -2.9709627295794956
Energy: 0.016269083781530417
Energy: -2.970962720000325
Energy: 0.016269083781121418
Energy: -3.4908625492825927
Energy: 8.961807794087727
Energy: -3.4908625492817746
Energy: 8.961583424061773
Energy: -3.4908625492825927
Energy: 8.962595954859161
Energy: -3.4908625492821828
Energy: -2.965571355311069
Energy: -2.74028748511708
Energy: -2.2752362290691455
Energy: -2.7402946500392074
Energy: -4.083803492296875
Energy: -2.7401697291247937
Energy: -4.083589990468975
Energy: -3.4908625492817746
Energy: 8.962581150532898
Energy: -3.490862549283365
Energy: 8.961733339415423
Energy: -3.4908625492817746
Energy: 8.961909557063194
Energy: -3.490862549283365
Energy: 0.016269083781121418
Energy: -2.9709627268836907
Energy: 0.016269083781121418
Energy: -2.970962728353134
Energy: 0.016269083781530417
Energy: -2.9709627270000283
Energy: 0.016269083781121418
Energy: -3.490862549282956
Energy: 8.965073265038736
Energy: -3.4908625492821828
Energy: 8.961788495533904
Energy: -3.4908625492825927
Energy: 8.961760167707089
Energy: -3.490862549282956

minimum gb energy = -4.083803492296875 eV
minimum distance =  2.3988536641086 Angstroms
sigma value = 5


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

Energy: -4.3177173964988524
Energy: -4.8485850159463615
Energy: -4.317717396454393
Energy: -4.848612144099741
Energy: -4.317717396463676
Energy: -4.848609463457394
Energy: -4.317717396456348
Energy: -4.741939488790754
Energy: -4.7117619498405094
Energy: -4.741952294441767
Energy: -4.711908701978459
Energy: -4.741939908596105
Energy: -4.712168549632623
Energy: -4.74190205178493
Energy: -4.966245833959273
Energy: -4.7068253437771475
Energy: -4.966262664046995
Energy: -4.706825344006197
Energy: -4.9662735366790045
Energy: -4.706825343807927
Energy: -4.9662692615847694
Energy: -4.95411161680289
Energy: -4.490644921671879
Energy: -4.954111613617869
Energy: -4.490644921673345
Energy: -4.9541116223715465
Energy: -4.490644921742233
Energy: -4.954111584359251
Energy: -5.148287237837631
Energy: -5.196056747172717
Energy: -5.148287241072974
Energy: -5.258430293390146
Energy: -5.1482872417371155
Energy: -5.257254706668417
Energy: -5.1482872391395755
Energy: -4.805162925524982
Energy: -4.6706100579269485
Energy: -4.805157650632073
Energy: -4.670610057860059
Energy: -4.805160683357155
Energy: -4.670610057455213
Energy: -4.8051619552383595
Energy: -4.221924849526343
Energy: -4.329658289805083
Energy: -4.221915059189262
Energy: -4.329646440563756
Energy: -4.221924051467525
Energy: -4.329639807988711
Energy: -4.221931699796195
Energy: -5.163576458711209
Energy: -4.728207680346242
Energy: -5.163424361844588
Energy: -4.728216087943945
Energy: -5.163635048950787
Energy: -4.728201498416439
Energy: -5.1635143431333415
Energy: -4.732859773171895
Energy: -4.617885759274034
Energy: -4.732940207375733
Energy: -4.617581632163196
Energy: -4.7328751770911435
Energy: -4.617588858564617
Energy: -4.732754564818392
Energy: -4.947764178088647
Energy: -5.183155495723556
Energy: -4.94765651604135
Energy: -5.183155679849549
Energy: -4.948029363143762
Energy: -5.183155904728973
Energy: -4.947667702693964
Energy: -4.949386999836857
Energy: -4.667987946892521
Energy: -4.949148718096251
Energy: -4.667987944480548
Energy: -4.949464791807626
Energy: -4.6679879446255645
Energy: -4.9494984224373075
Energy: -4.280632099530338
Energy: -4.662848695484377
Energy: -4.280632091283528
Energy: -4.662572825766592
Energy: -4.28063208904593
Energy: -4.662575808105589
Energy: -4.280632082744733
Energy: -4.728325841899071
Energy: -4.762739464309595
Energy: -4.728325770090469
Energy: -4.762739462331294
Energy: -4.7283257796489515
Energy: -4.762739465093392
Energy: -4.728325835217946
Energy: -4.530771563995729
Energy: -4.851843941858427
Energy: -4.5305206265528914
Energy: -4.8505271523529405
Energy: -4.530953491816558
Energy: -4.8506099069618775
Energy: -4.530940077206077
Energy: -4.957799351937412
Energy: -5.069612757098688
Energy: -4.957803164991262
Energy: -5.069612759244036
Energy: -4.957798867826445
Energy: -5.069612758541786
Energy: -4.957802122656639
Energy: -5.071638401370252
Energy: -5.4500561466736315
Energy: -5.071702316139803
Energy: -5.449358670235032
Energy: -5.071636194104894
Energy: -5.45030512035822
Energy: -5.07163576616115
Energy: -4.7194774585388855
Energy: -4.515170862620351
Energy: -4.719830574427939
Energy: -4.515172225426678
Energy: -4.71970738383901
Energy: -4.515172203084631
Energy: -4.7196523177919865
Energy: -4.701724685596969
Energy: -4.793656708076797
Energy: -4.701783584373505
Energy: -4.7935991983101
Energy: -4.702090299715478
Energy: -4.793581049177684
Energy: -4.701773540564523
Energy: -4.683879960593941
Energy: -4.3851172389045265
Energy: -4.683879959686582
Energy: -4.385117238919183
Energy: -4.683879950730682
Energy: -4.385117238926024
Energy: -4.683879957212117
Energy: -4.592064493962531
Energy: -4.717107761736144
Energy: -4.592063921417029
Energy: -4.717107761577447
Energy: -4.592063922037244
Energy: -4.717107761743471
Energy: -4.5920612801367575
Energy: -4.856217890864894
Energy: -4.88511846496022
Energy: -4.856581474752693
Energy: -4.886183448481289
Energy: -4.856820982182778
Energy: -4.8864189117340215
Energy: -4.856242681243953
Energy: -4.876915569692328
Energy: -5.161229322511788
Energy: -4.876922071467356
Energy: -5.160693349308241
Energy: -4.876907483168998
Energy: -5.160812586401321
Energy: -4.876904049706229
Energy: -5.036567304029084
Energy: -5.08819459702543
Energy: -5.0365700686166015
Energy: -5.088367888959902
Energy: -5.036566489793104
Energy: -5.0884396132736
Energy: -5.036645271871264
Energy: -4.815647341903499
Energy: -4.766603380084021
Energy: -4.815649512205562
Energy: -4.766609409104184
Energy: -4.815645838564787
Energy: -4.766496318159901
Energy: -4.815648270011272
Energy: -4.213172637016949
Energy: -4.605514986804977
Energy: -4.213159373425259
Energy: -4.605514579822765
Energy: -4.213171811567485
Energy: -4.605515081124626
Energy: -4.2131224406988075
Energy: -4.735147113138934
Energy: -4.73442637106536
Energy: -4.735147128394521
Energy: -4.73442638458391
Energy: -4.735147128093696
Energy: -4.7344263758443565
Energy: -4.735147119360983
Energy: -5.073355995849748
Energy: -5.048082785371302
Energy: -5.073355999549009
Energy: -5.048003093388222
Energy: -5.073355997946238
Energy: -5.048122791878555
Energy: -5.0733560008216845
Energy: -4.535866757844623
Energy: -5.147826753131439
Energy: -4.535888595628274
Energy: -5.147915690469655
Energy: -4.5357737736002255
Energy: -5.1479124949297015
Energy: -4.535851416169187
Energy: -4.867854170722959
Energy: -5.195880523355375
Energy: -4.867826479246513
Energy: -5.19588003544699
Energy: -4.867791629057107
Energy: -5.195879024986113
Energy: -4.867781524925494
Energy: -4.682052065287324
Energy: -4.575562743802428
Energy: -4.684726103452501
Energy: -4.575563168149953
Energy: -4.68472627655693
Energy: -4.575563456806583
Energy: -4.684725204513983
Energy: -4.833938622605858
Energy: -4.391644605550573
Energy: -4.833938622514541
Energy: -4.391644594020096
Energy: -4.833938622552649
Energy: -4.391644556569921
Energy: -4.833938622449117
Energy: -4.642049126863315
Energy: -4.796808330780132
Energy: -4.642049142595567
Energy: -4.796808315584594
Energy: -4.642049126113229
Energy: -4.796808315033223
Energy: -4.642049127063051
Energy: -4.7517158261018455
Energy: -5.16832191203986
Energy: -4.751847231180247
Energy: -5.168326215708497
Energy: -4.751829247461706
Energy: -5.167947159323215
Energy: -4.751987140280842
Energy: -5.551582110603497
Energy: -4.9557079976684095
Energy: -5.55158215451845
Energy: -4.9555390454829364
Energy: -5.55158217277207
Energy: -4.955680749746839
Energy: -5.551582202158605
Energy: -5.089102055108545
Energy: -4.964544469180805
Energy: -5.0860993645402806
Energy: -4.889950990271094
Energy: -5.23643850800571
Energy: -4.890178820084584
Energy: -5.0892192063472015
Energy: -4.231152235086976
Energy: -4.39390949112236
Energy: -4.23117100719011
Energy: -4.393958489049372
Energy: -4.2311462347769915
Energy: -4.39395334335171
Energy: -4.231143260393751
Energy: -4.565510259679288
Energy: -4.569560987136281
Energy: -4.565470014252982
Energy: -4.569560980105518
Energy: -4.565396347734399
Energy: -4.5695609826908425
Energy: -4.565572555470962
Energy: -5.377141783919724
Energy: -5.14550266572647
Energy: -5.377162819470628
Energy: -5.146254968798343
Energy: -5.3772395844718
Energy: -5.145712346212161
Energy: -5.3773784958218425
Energy: -4.734644692044339
Energy: -4.300794893920817
Energy: -4.734644692147871
Energy: -4.300794893919352
Energy: -4.734644692065347
Energy: -4.300794893700607
Energy: -4.734644692092663
Energy: -5.052065872837645
Energy: -5.350493773347139
Energy: -5.052065190451171
Energy: -5.350490996976689
Energy: -5.0520652955639145
Energy: -5.350497240579878
Energy: -5.052064884304244
Energy: -4.655051030759789
Energy: -4.728094385195899
Energy: -4.655050962071227
Energy: -4.72809459522458
Energy: -4.655051030407219
Energy: -4.728094111545331
Energy: -4.655051009380753
Energy: -4.315718685316299
Energy: -4.945132601159836
Energy: -4.315762798751585
Energy: -4.986588280594947
Energy: -4.31568611232564
Energy: -4.986757197600532
Energy: -4.31540500332304
Energy: -4.7429597161522095
Energy: -4.813746639235637
Energy: -4.742959581369652
Energy: -4.813493744931001
Energy: -4.742959638097529
Energy: -4.813955018985417
Energy: -4.742959669316373
Energy: -4.802176527368232
Energy: -4.589618215323908
Energy: -4.802094642022667
Energy: -4.589586786796218
Energy: -4.802054388167893
Energy: -4.5896182251133935
Energy: -4.802131064949412
Energy: -5.028634975320886
Energy: -4.756087134228975
Energy: -5.028634979005001
Energy: -4.756087134534198
Energy: -5.028634979425969
Energy: -4.756087146062232
Energy: -5.028634986506078
Energy: -5.182946408143692
Energy: -5.167810265816856
Energy: -5.182946415621805
Energy: -5.1679367671063305
Energy: -5.182946418703781
Energy: -5.167968573326834
Energy: -5.182946419142827
Energy: -4.596521260434056
Energy: -4.484667711769799
Energy: -4.595954030887718
Energy: -4.484703441568809
Energy: -4.596645166340955
Energy: -4.485165293784284
Energy: -4.596442537312133

minimum gb energy = -5.551582202158605 eV
minimum distance =  2.35611684391725 Angstroms
sigma value = 401


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

Energy: -3.930817644732658
Energy: -4.0512703419235105
Energy: -3.9308176447298857
Energy: -4.05050571253572
Energy: -3.930817644738204
Energy: -4.051269360831617
Energy: -3.9308176447298857
Energy: -4.5733570784004005
Energy: -3.987195338260222
Energy: -4.57343087868221
Energy: -3.9874651399733367
Energy: -4.573340193440411
Energy: -3.9873508992787436
Energy: -4.57340132092507
Energy: -4.29190943994738
Energy: -4.391149964841446
Energy: -4.292020644040356
Energy: -4.39103177807666
Energy: -4.292111429520527
Energy: -4.391090497828985
Energy: -4.2921845066100355
Energy: -4.372764728194439
Energy: -4.320275464519967
Energy: -4.3727675991113335
Energy: -4.320275464778299
Energy: -4.37276971827023
Energy: -4.320275464295465
Energy: -4.3728128643359065
Energy: -4.453287292246301
Energy: -4.233148364568875
Energy: -4.453393293560561
Energy: -4.233289132569287
Energy: -4.453541157556574
Energy: -4.233274504274619
Energy: -4.453164907761142
Energy: -3.818501385223412
Energy: -4.40603831755118
Energy: -3.8186105098098135
Energy: -4.404565602392812
Energy: -3.8184789510980024
Energy: -4.407969365607702
Energy: -3.8184956684381506
Energy: -4.13258065524161
Energy: -4.78267261856936
Energy: -4.1326598786759
Energy: -4.782557958722317
Energy: -4.132398605754669
Energy: -4.78316984619194
Energy: -4.132636736733654
Energy: -3.999231654478441
Energy: -4.332145876277602
Energy: -3.9992273333581885
Energy: -4.332211888805371
Energy: -3.9990466217197094
Energy: -4.332254368228139
Energy: -3.9989545420678567
Energy: -3.912786532774808
Energy: -3.936048099529524
Energy: -3.9127730585179186
Energy: -3.936048099511274
Energy: -3.912772437251868
Energy: -3.936048099522869
Energy: -3.91277747208924
Energy: -4.487345014481412
Energy: -4.159345239167804
Energy: -4.487575580351113
Energy: -4.159344983413966
Energy: -4.4875270780067344
Energy: -4.159345201921836
Energy: -4.487457661126314
Energy: -4.483618229267534
Energy: -4.19676694903976
Energy: -4.4838003170947225
Energy: -4.1967669494061335
Energy: -4.483834593465201
Energy: -4.196766949530863
Energy: -4.483779968452096
Energy: -4.333570267739324
Energy: -4.105907153945335
Energy: -4.334056195224091
Energy: -4.11010192466159
Energy: -4.333572953353827
Energy: -4.109542138232588
Energy: -4.333495063106133
Energy: -4.7290633149896015
Energy: -3.908451225848254
Energy: -4.729121537125768
Energy: -3.9084512258610093
Energy: -4.7290793153758734
Energy: -3.9084512258526907
Energy: -4.729095005502779
Energy: -4.207047361166755
Energy: -4.061824128597875
Energy: -4.20704736029592
Energy: -4.062005336681752
Energy: -4.2070473607721
Energy: -4.062078254583898
Energy: -4.207047361217778
Energy: -4.805241617593407
Energy: -3.8094334075017873
Energy: -4.8052416231821695
Energy: -3.80943294286822
Energy: -4.805241629379001
Energy: -3.8094337521822648
Energy: -4.8052416226550205
Energy: -4.335129717670703
Energy: -3.9511518109418806
Energy: -4.335560716911287
Energy: -3.9514414812026817
Energy: -4.335739493792527
Energy: -3.939642406831471
Energy: -4.336011573248222
Energy: -4.372766530203061
Energy: -4.447764673132337
Energy: -4.37284760093526
Energy: -4.44776293205118
Energy: -4.372778127137913
Energy: -4.4477617320694645
Energy: -4.372772686361113
Energy: -4.453591399279763
Energy: -4.211626133386516
Energy: -4.453659597251451
Energy: -4.211370548796824
Energy: -4.453456867863906
Energy: -4.2115155788791085
Energy: -4.453510773408184
Energy: -3.818524027307803
Energy: -4.407300151523057
Energy: -3.8184781408987027
Energy: -4.404904184046069
Energy: -3.8185217930922675
Energy: -4.428215909831625
Energy: -3.8186170035424096
Energy: -4.13279204046065
Energy: -4.782106497594571
Energy: -4.132749134012824
Energy: -4.782258507258318
Energy: -4.132591272047966
Energy: -4.782379157703366
Energy: -4.14505494508056
Energy: -4.032928286875819
Energy: -4.272375935912011
Energy: -4.032928157403284
Energy: -4.272375887708078
Energy: -4.0329280636140235
Energy: -4.272375821462885
Energy: -4.032928154115558
Energy: -3.843509676956837
Energy: -4.156692776391357
Energy: -3.8434624189843407
Energy: -4.156692775796549
Energy: -3.8435032561485416
Energy: -4.156692775693449
Energy: -3.8434490913199437
Energy: -4.427232496927786
Energy: -4.159345244333023
Energy: -4.42744639517738
Energy: -4.159344871851809
Energy: -4.427279186974596
Energy: -4.1593449554702
Energy: -4.427664423351711
Energy: -4.4640079855061385
Energy: -4.196766949954407
Energy: -4.464318337433565
Energy: -4.196766949838551
Energy: -4.464300733977575
Energy: -4.196766949939433
Energy: -4.464315774354205
Energy: -4.334015168476375
Energy: -4.109982902673431
Energy: -4.334365279833758
Energy: -4.105073988747432
Energy: -4.334061405933038
Energy: -4.110069054756182
Energy: -4.33366687509234
Energy: -4.624527045976005
Energy: -3.908451225849918
Energy: -4.624527045972678
Energy: -3.908451225859346
Energy: -4.624527042433324
Energy: -3.908451225861564
Energy: -4.624527046264284
Energy: -3.9308176447370946
Energy: -4.050513562009966
Energy: -3.930817644728222
Energy: -4.050514544917844
Energy: -3.9308176447332124
Energy: -4.050510989890063
Energy: -3.930817644738204
Energy: -4.573397877736581
Energy: -3.9871154638373385
Energy: -4.573439689254277
Energy: -3.9872453528606577
Energy: -4.573342804796303
Energy: -3.9872371807904035
Energy: -4.573380457933875
Energy: -4.292311282519884
Energy: -4.390992745660585
Energy: -4.2924012703551915
Energy: -4.39109453982759
Energy: -4.292175754126761
Energy: -4.3910205787009415
Energy: -4.29233279539551
Energy: -4.3727863280709665
Energy: -4.320275465997256
Energy: -4.372763294412576
Energy: -4.320275466070965
Energy: -4.372842970471396
Energy: -4.3202754660571
Energy: -4.372774059517048
Energy: -4.453417854343843
Energy: -4.2272214309803084
Energy: -4.453243100185563
Energy: -4.233126149418592
Energy: -4.453344592480152
Energy: -4.23354445662515
Energy: -4.4537447397818815
Energy: -3.8185089636770533
Energy: -4.407170492015485
Energy: -3.8185077869799597
Energy: -4.406934389258221
Energy: -3.818491949359275
Energy: -4.404285771188359
Energy: -3.8185093624745527
Energy: -4.132277962672775
Energy: -4.782486380487945
Energy: -4.167930142803464
Energy: -4.783120186479404
Energy: -4.132681637880602
Energy: -4.782630077604304
Energy: -4.132490435791383
Energy: -3.9989956289009903
Energy: -4.332191142647424
Energy: -3.9992005656728353
Energy: -4.332188983484803
Energy: -3.999092815774562
Energy: -4.332172109779376
Energy: -3.998797061844318
Energy: -3.9127933449863423
Energy: -3.936048099530634
Energy: -3.912772402753167
Energy: -3.9360480995311886
Energy: -3.9131178225667638
Energy: -3.9360480995334064
Energy: -3.9127813978770827
Energy: -4.4874441194806955
Energy: -4.15934512000801
Energy: -4.487556274072691
Energy: -4.159345251175128
Energy: -4.487440599270849
Energy: -4.159345247961664
Energy: -4.487324725241875
Energy: -4.483852265748993
Energy: -4.196766949493756
Energy: -4.483769273057907
Energy: -4.196766949350726
Energy: -4.4800781431549215
Energy: -4.196766949536962
Energy: -4.483819382533513
Energy: -4.333951501091106
Energy: -4.105315442511703
Energy: -4.334045539498256
Energy: -4.132053995745161
Energy: -4.334044062922146
Energy: -4.109782168452868
Energy: -4.334059302066973
Energy: -4.729129638403106
Energy: -3.908451225857682
Energy: -4.729067018408665
Energy: -3.908451225869883
Energy: -4.729127540260515
Energy: -3.9084512258610093
Energy: -4.729031416560145
Energy: -4.207047361023222
Energy: -4.061709880286233
Energy: -4.20704736099272
Energy: -4.062109667310291
Energy: -4.207047361004921
Energy: -4.061940636900779
Energy: -4.207047361620752
Energy: -4.805241701302747
Energy: -3.809434749469487
Energy: -4.805241699296039
Energy: -3.80943405698153
Energy: -4.805241680693298
Energy: -3.8094347689724573
Energy: -4.805241693511612

minimum gb energy = -4.805241701302747 eV
minimum distance =  2.38286857223146 Angstroms
sigma value = 311


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

Energy: -1.8289487265969595
Energy: -1.9827862153926283
Energy: -1.828950974045752
Energy: -1.9825833829818478
Energy: -1.8289512580058656
Energy: -1.9829044521523704
Energy: -1.82892298261016
Energy: -2.2465527957960107
Energy: -2.28026270400702
Energy: -2.246552795653937
Energy: -2.280259493219243
Energy: -2.2465527955975837
Energy: -2.280261594144939
Energy: -2.2465527955777613
Energy: -2.815457143102114
Energy: -2.713146828845912
Energy: -2.81545714304451
Energy: -2.7131468288267007
Energy: -2.8154571430579574
Energy: -2.713146828847833
Energy: -2.8154571430995525
Energy: -2.056670777915146
Energy: -2.0035482392880315
Energy: -2.0566707779170668
Energy: -2.003548239265618
Energy: -2.0566707779138653
Energy: -2.003548239272022
Energy: -2.0566707779177076
Energy: -2.0953947053642117
Energy: -2.0003690214210206
Energy: -2.0953947053872652
Energy: -2.000369020425683
Energy: -2.0953947053750976
Energy: -2.000369020375123
Energy: -2.0953947053834225
Energy: -2.4845478659433105
Energy: -2.37670038199039
Energy: -2.4845475292875503
Energy: -2.376700605785128
Energy: -2.484546646534554
Energy: -2.37670052226561
Energy: -2.4846379612879432
Energy: -2.8261350154908507
Energy: -2.489407116974389
Energy: -2.826622468761873
Energy: -2.489407115302502
Energy: -2.826505743678014
Energy: -2.489407116068034
Energy: -2.8265205233043553
Energy: -1.9974849554879326
Energy: -2.03774777352563
Energy: -1.997524354993257
Energy: -2.0376113994484686
Energy: -1.9979723831990914
Energy: -2.037711038483631
Energy: -1.9974733346860412
Energy: -1.895090115488176
Energy: -1.854795703473884
Energy: -1.8950903937944426
Energy: -1.8547989298835794
Energy: -1.8950903506552854
Energy: -1.8548302221137236
Energy: -1.8950903834525994
Energy: -2.6986126883485375
Energy: -2.749270488773529
Energy: -2.6986126883222825
Energy: -2.7492704887466335
Energy: -2.6986126887972324
Energy: -2.7492704887204074
Energy: -2.6986126885437627
Energy: -2.3242448159753857
Energy: -2.071770308598014
Energy: -2.3242448159773064
Energy: -2.071770308602497
Energy: -2.3242448159760256
Energy: -2.0717703085967334
Energy: -2.3242448159773064
Energy: -2.179948072456716
Energy: -1.9020416967761649
Energy: -2.1793349466969687
Energy: -1.9020488450226554
Energy: -2.1794188387041586
Energy: -1.9020591394474147
Energy: -2.179421349131111
Energy: -2.0547259321386457
Energy: -2.1196997660978116
Energy: -2.0547216608815564
Energy: -2.1196809871268534
Energy: -2.0547604989064956
Energy: -2.1197519873217026
Energy: -2.054765172895297
Energy: -2.6968169136148865
Energy: -2.670623288452841
Energy: -2.6969673976156705
Energy: -2.670564084852094
Energy: -2.696850955172095
Energy: -2.6705622680190095
Energy: -2.696870872982414
Energy: -2.1332106336881043
Energy: -2.0922061348049965
Energy: -2.1332106336906658
Energy: -2.092206135430375
Energy: -2.133210633690025
Energy: -2.0922061337021356
Energy: -2.1332106336868235
Energy: -1.8394827825550208
Energy: -1.868840877918902
Energy: -1.8394829122842071
Energy: -1.8688230091439257
Energy: -1.8394828238782666
Energy: -1.8688217359546213
Energy: -1.8394828918546016
Energy: -2.554790996195851
Energy: -2.466822989573143
Energy: -2.5547909949323446
Energy: -2.4668229896115657
Energy: -2.5547909950955514
Energy: -2.4668229896896614
Energy: -2.554790997440816
Energy: -2.645959407107923
Energy: -2.370724238001585
Energy: -2.6459594071034402
Energy: -2.370724238001585
Energy: -2.6459594071008787
Energy: -2.370724238008629
Energy: -2.645959407097677
Energy: -1.7782154111278767
Energy: -2.0791287697074097
Energy: -1.8763838364122076
Energy: -2.0791287697086904
Energy: -1.876383836409646
Energy: -2.0791287697035967
Energy: -2.126541646666193
Energy: -2.0594942930183087
Energy: -2.126317720790248
Energy: -2.0594942929408533
Energy: -2.1263177207908885
Energy: -2.0594942929088638
Energy: -2.126317720788327
Energy: -2.059494292860225
Energy: -2.940144885091918
Energy: -2.746549418229253
Energy: -2.940144885086184
Energy: -2.7465227148233433
Energy: -2.9401448851072867
Energy: -2.7465072774542785
Energy: -2.940144885090026
Energy: -3.011976359041024
Energy: -2.804291788033379
Energy: -3.0119856403800225
Energy: -2.8044166740052474
Energy: -3.0119485012564127
Energy: -2.804321221102309
Energy: -3.0121403218553344
Energy: -2.0744320135468106
Energy: -2.091289582634079
Energy: -1.9705098091303646
Energy: -2.0912896794705644
Energy: -2.0232150138489793
Energy: -2.091289689670333
Energy: -2.0232535246632524
Energy: -2.0042799306836985
Energy: -0.919580697439155
Energy: -2.004280129577221
Energy: -0.9205865710477046
Energy: -2.004398650604978
Energy: -0.8331857798833763
Energy: -2.0043412217818073
Energy: -2.592413040755067
Energy: -2.696794898584047
Energy: -2.5924130407569885
Energy: -2.6967948985853276
Energy: -2.592413040704507
Energy: -2.696794898585968
Energy: -2.5924130407979717
Energy: -2.217988306615143
Energy: -1.9502345748841792
Energy: -2.2179883065991337
Energy: -1.9502345748534415
Energy: -2.2179883066753088
Energy: -1.9502345748809773
Energy: -2.217988306674668
Energy: -2.2759283690416283
Energy: -2.1084409069977545
Energy: -2.224444989470287
Energy: -2.108433606504549
Energy: -2.2557344070873633
Energy: -2.1084401426098673
Energy: -2.255734407091846
Energy: -2.046635629028046
Energy: -1.9675730654383345
Energy: -2.0464426198711934
Energy: -1.967573065438975
Energy: -2.0466093384863786
Energy: -1.9675730654344923
Energy: -2.0463962655273837
Energy: -2.9099271872681545
Energy: -2.671767247842197
Energy: -2.909922225348136
Energy: -2.6717687463681887
Energy: -2.909913624833961
Energy: -2.6717696600186995
Energy: -2.909731392963828
Energy: -1.9970267244003022
Energy: -0.8745562328428875
Energy: -1.9970244037751161
Energy: -0.8751667736410358
Energy: -1.9970278753647888
Energy: -0.8722451196922945
Energy: -1.9970267009361047
Energy: -2.3649020868399666
Energy: -2.0080122577914565
Energy: -2.131361758449675
Energy: -2.007979528269647
Energy: -2.0880378818466037
Energy: -2.007981710297293
Energy: -2.087625922894799
Energy: -2.7998335268155055
Energy: -2.2913413831060363
Energy: -2.799833526807181
Energy: -2.291341382930022
Energy: -2.799833526894242
Energy: -2.291341384017514
Energy: -2.7998335267713492
Energy: -2.8286217843366797
Energy: -2.6281259151177117
Energy: -2.828621784324513
Energy: -2.628125915121554
Energy: -2.828621784309173
Energy: -2.6281259151196332
Energy: -2.8286217843046906
Energy: -2.0671565237525087
Energy: -2.141588660873808
Energy: -2.067156416521669
Energy: -2.1415886566262117
Energy: -2.0671553262237934
Energy: -2.14158865752232
Energy: -2.067156445520081
Energy: -1.9200657037674114
Energy: -2.231277871342311
Energy: -1.9200657037674114
Energy: -2.2312778703604215
Energy: -1.8556720871991499
Energy: -2.2312778740639376
Energy: -2.0213936689496546
Energy: -2.811227469831225
Energy: -2.650675568845569
Energy: -2.8107295419848524
Energy: -2.6506706653614645
Energy: -2.8112270543695
Energy: -2.6506627847844557
Energy: -2.811226971259644

minimum gb energy = -3.0121403218553344 eV
minimum distance =  2.37397883273549 Angstroms
sigma value = 39


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

Energy: -3.2024179459687643
Energy: -2.924945710672537
Energy: -3.2024179459634734
Energy: -2.9249457106430623
Energy: -3.202417946430327
Energy: -2.924945710141478
Energy: -3.2024179462520364
Energy: -3.0398365910189096
Energy: -3.1840405098523528
Energy: -3.0398365910234437
Energy: -3.1840405098432836
Energy: -3.0398365910189096
Energy: -3.1840405098364815
Energy: -3.0398365910166425
Energy: -2.727561572901152
Energy: -2.3484203223443028
Energy: -2.7275615729019074
Energy: -2.348420322345058
Energy: -2.727561572901152
Energy: -2.3484203223412794
Energy: -2.727561572900396
Energy: -3.2264642621498734
Energy: -3.1146619849899153
Energy: -3.2264642621438266
Energy: -3.114661984994449
Energy: -3.2264642621453383
Energy: -3.1146619849884036
Energy: -3.226464262154408
Energy: -2.8331738943889326
Energy: -3.4713138805493893
Energy: -2.8331738943889326
Energy: -3.471313880559214
Energy: -2.8331738943783527
Energy: -3.4713138805871773
Energy: -2.833173894386666
Energy: -2.9186782335092993
Energy: -2.8966164744694023
Energy: -2.918678240576303
Energy: -2.8966164744694023
Energy: -2.918678241627083
Energy: -2.896616474467891
Energy: -2.918678243684879
Energy: -2.4422970628392413
Energy: -2.807359961893871
Energy: -3.343036314240746
Energy: -2.80735996189236
Energy: -3.3430363142392343
Energy: -2.8073599618961387
Energy: -3.34303631423999
Energy: -3.0467718652822215
Energy: -2.299011404546558
Energy: -3.046771865283733
Energy: -2.2990114045458023
Energy: -3.046771865284489
Energy: -2.299011404547314
Energy: -3.046771865273187
Energy: -3.0797222109306497
Energy: -3.365034507848691
Energy: -3.079722210924604
Energy: -3.36479458254456
Energy: -3.079722210926871
Energy: -3.3650366591781777
Energy: -3.079722210929894
Energy: -2.669118242443746
Energy: -2.877137798155827
Energy: -2.6691182424014577
Energy: -2.8771377992693012
Energy: -2.66911824239919
Energy: -2.8771378012190576
Energy: -2.669118242400702
Energy: -3.5935193403888843
Energy: -3.0972084870519683
Energy: -3.593519340404755
Energy: -3.0972084869975536
Energy: -3.593519340393419
Energy: -3.0972084873427983
Energy: -3.5935193403919072
Energy: -3.164934234199832
Energy: -2.9070701372057846
Energy: -3.1649342344241904
Energy: -2.9070701372057846
Energy: -3.1649342345057776
Energy: -2.9070701372004946
Energy: -3.1649342346712204
Energy: -2.325918362759098
Energy: -3.4349784239141514
Energy: -2.3259183627613655
Energy: -3.4349784243190666
Energy: -2.3259183627613655
Energy: -3.4349784241090684
Energy: -2.325918362764354
Energy: -2.9023757619893518
Energy: -3.1428305317216787
Energy: -2.902375762059603
Energy: -3.1428305317224345
Energy: -2.902375761870011
Energy: -3.1428305317224345
Energy: -2.9023757618382686
Energy: -3.71908563112938
Energy: -2.9585809124287765
Energy: -3.578777345860401
Energy: -2.9585809124310436
Energy: -3.578777345856622
Energy: -2.958580912427265
Energy: -3.5787773458656913
Energy: -2.840472796710707
Energy: -3.3489910334914996
Energy: -2.840472796706928
Energy: -3.348991033496034
Energy: -2.8404727967084398
Energy: -3.348991033530044
Energy: -2.8404727967114627
Energy: -3.149394496985857
Energy: -3.50046799548411
Energy: -3.14939449698359
Energy: -3.5004679954818423
Energy: -3.149394496982834
Energy: -3.500467995481087
Energy: -3.1493944969805665
Energy: -2.6721167488158235
Energy: -2.937443482982526
Energy: -2.6721167488135564
Energy: -2.9374434829863048
Energy: -2.672116748817335
Energy: -2.937443482985549
Energy: -2.67211674881658
Energy: -3.0451777058852185
Energy: -3.0500157222890647
Energy: -3.045177705881474
Energy: -3.0500157229817866
Energy: -3.045177705881474
Energy: -3.050015723800686
Energy: -3.045177705889753
Energy: -2.6521381341441326
Energy: -2.404595964695943
Energy: -2.6521381341441326
Energy: -2.404595965256476
Energy: -2.6521381341395984
Energy: -2.4045959648810356
Energy: -2.6521381341479118
Energy: -3.015845824024161
Energy: -3.30691717114344
Energy: -3.015845824229659
Energy: -3.306917171141929
Energy: -3.015845824204719
Energy: -3.3069171711426852
Energy: -3.0158458241896033
Energy: -2.9771672174379984
Energy: -2.47114058508045
Energy: -2.9771672174364867
Energy: -2.47114058508045
Energy: -2.9771672174364867
Energy: -2.4711405850849504
Energy: -2.9771672174372426
Energy: -2.6371316425311693
Energy: -2.7086650550588964
Energy: -2.6371316425341926
Energy: -2.70866505506192
Energy: -2.6371316425341926
Energy: -2.708665055061164
Energy: -2.6371316425296576
Energy: -2.5899622876841963
Energy: -3.3565665439300925
Energy: -2.5899622876834405
Energy: -3.3565665440199943
Energy: -2.5899622876841963
Energy: -3.3565665438628645
Energy: -2.5899622876834405
Energy: -3.0216162293822233
Energy: -3.3632645475286336
Energy: -3.0216162293814675
Energy: -3.3632645475316565
Energy: -3.021616229384491
Energy: -3.3632645474871015
Energy: -3.0216162293814675
Energy: -3.0855041359800413
Energy: -3.342182485145895
Energy: -3.085504135984576
Energy: -3.3421824852078332
Energy: -3.085504135980797
Energy: -3.3421824852743063
Energy: -3.0855041359785296
Energy: -3.0506156412241454
Energy: -2.253806264266369
Energy: -3.050615641114595
Energy: -2.253806264266369
Energy: -3.050615641215832
Energy: -2.2538062642641017
Energy: -3.0506156411372674
Energy: -3.018364093815055
Energy: -2.989058430206855
Energy: -3.018364093808253
Energy: -2.989058430206855
Energy: -3.018364093802207
Energy: -2.989058430207611
Energy: -3.018364093805986
Energy: -3.2024179459642292
Energy: -2.9249457102509946
Energy: -3.2024179471955674
Energy: -2.9249457101089806
Energy: -3.202417947027858
Energy: -2.9249457098581715
Energy: -3.2024179474448653
Energy: -3.0398365910105962
Energy: -3.1840405098576428
Energy: -3.0398365910075733
Energy: -3.1840405098720024
Energy: -3.0398365910090845
Energy: -3.1840405098931637
Energy: -3.0398365910098404

minimum gb energy = -3.71908563112938 eV
minimum distance =  2.38463869134618 Angstroms
sigma value = 21


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

Energy: -1.9559522321701066
Energy: -1.5798085845427918
Energy: -1.955965161149155
Energy: -1.5798085845418743
Energy: -1.9559515329104173
Energy: -1.5798085845418743
Energy: -1.9558668009006985
Energy: -2.442029080228639
Energy: -2.467012365860145
Energy: -2.442023392711005
Energy: -2.4670123632603214
Energy: -2.4420243703687032
Energy: -2.467012351214859
Energy: -2.4420291898619593
Energy: -2.7549591027606506
Energy: -1.9881291912838084
Energy: -2.7547686753369445
Energy: -1.9881291912819732
Energy: -2.754777360661267
Energy: -1.9881291912838084
Energy: -2.75478731364565
Energy: -2.6048656634750755
Energy: -2.134985255287368
Energy: -2.60486566348058
Energy: -2.134952542789584
Energy: -2.604865663466818
Energy: -2.1349680075848476
Energy: -2.6048656634558087
Energy: -2.0868164491260726
Energy: -2.1300957223643735
Energy: -2.0868164491370824
Energy: -2.130095722370796
Energy: -2.0868164491214856
Energy: -2.130095722379053
Energy: -2.086816449228786
Energy: -2.6872703834991163
Energy: -2.176865921791764
Energy: -2.6872491689212974
Energy: -2.1768659177787644
Energy: -2.687258623835702
Energy: -2.1768659207041603
Energy: -2.6872498867961934
Energy: -2.520815749955936
Energy: -1.9430053811851664
Energy: -2.5207789333692676
Energy: -1.9430053811851664
Energy: -2.5208220106040784
Energy: -1.9430053811851664
Energy: -2.5207837008832144
Energy: -2.040117542991758
Energy: -2.370763928064746
Energy: -2.0401175429954286
Energy: -2.370763928001463
Energy: -2.0401175429945106
Energy: -2.3707639280106374
Energy: -2.0401175429972627
Energy: -2.618176583924978
Energy: -2.152911187966757
Energy: -2.6181765985555847
Energy: -2.153018970737582
Energy: -2.6181765981264022
Energy: -2.152944708528545
Energy: -2.6181761472533416
Energy: -2.779977988440522
Energy: -1.7796690830015043
Energy: -2.779957014497485
Energy: -1.7796690830015043
Energy: -2.7799870705658978
Energy: -1.7796690830033388
Energy: -2.779978088068805
Energy: -2.888574410290611
Energy: -2.382992808340543
Energy: -2.888574409987058
Energy: -2.3829928083396252
Energy: -2.888574410103533
Energy: -2.3829928083396252
Energy: -2.8885744106033178
Energy: -2.1074765501939825
Energy: -2.281868799934162
Energy: -2.107476550193065
Energy: -2.281868798885988
Energy: -2.1074765501939825
Energy: -2.2818687995453475
Energy: -2.107476550193065
Energy: -2.4466321374060813
Energy: -2.455270655173439
Energy: -2.4466321837556233
Energy: -2.454956300403906
Energy: -2.4466321979680568
Energy: -2.455275102252739
Energy: -2.44663213816999
Energy: -2.2860605147249995
Energy: -2.268948319770731
Energy: -2.2860604831106337
Energy: -2.2689483197716487
Energy: -2.2860604904341937
Energy: -2.268948319768896
Energy: -2.2860605144819774
Energy: -2.09191131034225
Energy: -2.698773786516064
Energy: -2.091814315670016
Energy: -2.698773786476634
Energy: -2.0918218795734735
Energy: -2.6987737865362478
Energy: -2.0918802408649384
Energy: -2.101801209824826
Energy: -2.088534767601494
Energy: -2.101801209826661
Energy: -2.0885261619348716
Energy: -2.101801209823908
Energy: -2.088535701106919
Energy: -2.101801209824826
Energy: -2.3936061929792687
Energy: -2.122871123524361
Energy: -2.3935532666444206
Energy: -2.12280231033854
Energy: -2.393589262826347
Energy: -2.1226025645885795
Energy: -2.3935468259353763
Energy: -2.1740856855708084
Energy: -2.2258264735707294
Energy: -2.1740856855625514
Energy: -2.225826478612657
Energy: -2.174085685567139
Energy: -2.225826462032391
Energy: -2.1740856855946418
Energy: -2.1150617279698984
Energy: -1.9834190963105374
Energy: -2.1152178900855376
Energy: -1.9834190963077851
Energy: -2.1152125750084454
Energy: -1.98341909630962
Energy: -2.115217215136837
Energy: -2.065712340246564
Energy: -2.3814613821639044
Energy: -2.065712340244729
Energy: -2.3813306793308398
Energy: -2.065712340246564
Energy: -2.381628182360704
Energy: -2.0657123402456463
Energy: -2.411473644487543
Energy: -2.227370004493897
Energy: -2.4114724762696467
Energy: -2.2273700044948144
Energy: -2.411474169373878
Energy: -2.2273700044948144
Energy: -2.4114726362187184
Energy: -2.795142399511826
Energy: -2.0071890664262746
Energy: -2.7951423995210005
Energy: -2.0071890664244396
Energy: -2.7951423995365765
Energy: -2.0071890664262746
Energy: -2.795142399521918
Energy: -2.6039515559809994
Energy: -2.539016885404069
Energy: -2.1886977532659313
Energy: -2.539016885401317
Energy: -2.6293223929381173
Energy: -2.539016885401317
Energy: -2.6293223929491063
Energy: -2.183108479012433
Energy: -2.150895860463925
Energy: -2.1831084790115156
Energy: -2.150895440608236
Energy: -2.1831084790133506
Energy: -2.1508959122231484
Energy: -2.1831084790115156
Energy: -2.6114826100107655
Energy: -2.616065916333868
Energy: -2.611381479846192
Energy: -2.6160659156332438
Energy: -2.611481730825875
Energy: -2.6160659082656452
Energy: -2.611380955743928

minimum gb energy = -2.8885744106033178 eV
minimum distance =  2.37748223770402 Angstroms
sigma value = 113


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

Energy: -4.59907004221238
Energy: -4.127036723149065
Energy: -4.599070041686242
Energy: -4.127036723133191
Energy: -4.599070041687267
Energy: -4.12703672315465
Energy: -4.599070041740983
Energy: -4.551556752815897
Energy: -4.800727384050057
Energy: -4.551556717071406
Energy: -4.800727183402409
Energy: -4.551556652083426
Energy: -4.8007283455998
Energy: -4.5515563917085595
Energy: -4.661649423772455
Energy: -4.604227386871015
Energy: -4.66165030277415
Energy: -4.604227386845413
Energy: -4.6616501777303645
Energy: -4.604227386896105
Energy: -4.66165058067473
Energy: -4.757023372480258
Energy: -4.770692628792656
Energy: -4.757019332790736
Energy: -4.770692632049276
Energy: -4.7570014785970445
Energy: -4.770692639823609
Energy: -4.75707153340342
Energy: -4.649561930394575
Energy: -4.285968503794136
Energy: -4.649561930320889
Energy: -4.285968504057181
Energy: -4.649561930348539
Energy: -4.285968503567911
Energy: -4.649561930723673
Energy: -4.815899885627682
Energy: -4.714985898164522
Energy: -4.815899895358119
Energy: -4.714985564986893
Energy: -4.815899889097682
Energy: -4.71498610828417
Energy: -4.815899901673251
Energy: -4.661088202249495
Energy: -4.653611629050077
Energy: -4.661220561197862
Energy: -4.653574407478942
Energy: -4.661140649749406
Energy: -4.653633610063011
Energy: -4.661289361515047
Energy: -4.418574670110888
Energy: -4.740878289302502
Energy: -4.418281185534097
Energy: -4.740877934454019
Energy: -4.418621256767312
Energy: -4.740877982969583
Energy: -4.418622716205922
Energy: -4.8157164307316105
Energy: -4.70644584580734
Energy: -4.815716430999776
Energy: -4.706445843527771
Energy: -4.815716429651175
Energy: -4.7064458464291805
Energy: -4.815716430014067
Energy: -5.024323006012008
Energy: -5.0309714346505805
Energy: -5.024322971589028
Energy: -5.030651399772047
Energy: -5.024323025610571
Energy: -5.031395884146883
Energy: -5.024322923483415
Energy: -5.009681204500909
Energy: -4.899468056977347
Energy: -5.009779875440237
Energy: -4.8994680566206
Energy: -5.009953288821564
Energy: -4.899468055611849
Energy: -5.009745740147083
Energy: -4.894952036558498
Energy: -4.770645728148984
Energy: -4.894952039518792
Energy: -4.770645728475009
Energy: -4.894952037690649
Energy: -4.770645728399275
Energy: -4.894952030951694
Energy: -4.924571411710003
Energy: -4.486020058944153
Energy: -4.924571412015035
Energy: -4.486020054487838
Energy: -4.924571412496113
Energy: -4.486020056885129
Energy: -4.924571411817483
Energy: -4.761791730220764
Energy: -5.178106195794844
Energy: -4.762816459387784
Energy: -5.17822345056422
Energy: -4.762908539323693
Energy: -5.178160448166636
Energy: -4.763036478421203
Energy: -4.529413721722895
Energy: -5.188073934463429
Energy: -4.529413721503326
Energy: -5.188657521013932
Energy: -4.529413722827908
Energy: -5.188643167312052
Energy: -4.5294137218088695
Energy: -4.99120397195936
Energy: -4.708480885413488
Energy: -4.991203971847784
Energy: -4.708480885344876
Energy: -4.991203973484053
Energy: -4.708480885255828
Energy: -4.991203974925286
Energy: -5.060179409842406
Energy: -4.648889864719658
Energy: -5.060179318494888
Energy: -4.648889696874642
Energy: -5.060179393375109
Energy: -4.648890383599724
Energy: -5.0601791942111465
Energy: -4.734614476931591
Energy: -4.715886814718542
Energy: -4.734629759629292
Energy: -4.715886976689614
Energy: -4.734541958889926
Energy: -4.715890815085537
Energy: -4.734488913093632
Energy: -5.065072582633609
Energy: -5.231794992929957
Energy: -5.065072598456583
Energy: -5.231765598049777
Energy: -5.0650727405639495
Energy: -5.23178607840789
Energy: -5.065072674151587
Energy: -4.864830025448963
Energy: -4.567952835440852
Energy: -4.864830023778433
Energy: -4.567952838419066
Energy: -4.864830008719551
Energy: -4.567952836033553
Energy: -4.864829998575579
Energy: -4.807920084499593
Energy: -4.834517210580338
Energy: -4.807919937680037
Energy: -4.834549340384126
Energy: -4.807919849007702
Energy: -4.834554483557741
Energy: -4.80791930236527
Energy: -4.988829144992648
Energy: -4.823807228772842
Energy: -4.988829177103336
Energy: -4.823807228776426
Energy: -4.988829266850985
Energy: -4.823807228776937
Energy: -4.988829234434241
Energy: -4.985362845179535
Energy: -4.530079998309656
Energy: -4.985362845694918
Energy: -4.530081049265663
Energy: -4.985362841336357
Energy: -4.53008233674633
Energy: -4.985362839702693
Energy: -4.37696948183946
Energy: -4.431902552343488
Energy: -4.376969570113571
Energy: -4.4319025835175285
Energy: -4.376969564036394
Energy: -4.431902954201786
Energy: -4.376969503827633
Energy: -4.694378184016354
Energy: -4.553649501553683
Energy: -4.694378171052849
Energy: -4.55366554578505
Energy: -4.69437818065174
Energy: -4.553626278067709
Energy: -4.694378170913623
Energy: -4.671604048235057
Energy: -4.524996702110292
Energy: -4.671604002873753
Energy: -4.52499670262158
Energy: -4.671603950578503
Energy: -4.524996702504371
Energy: -4.6716040290203305
Energy: -4.345034058947738
Energy: -4.910790816500989
Energy: -4.345034078952159
Energy: -4.910790787169429
Energy: -4.345034095796684
Energy: -4.910790964858506
Energy: -4.345034127276315
Energy: -4.737853673930622
Energy: -4.275877420454815
Energy: -4.7377898240350405
Energy: -4.275877401051755
Energy: -4.737811875702715
Energy: -4.275877397693798
Energy: -4.737786339024815
Energy: -4.62122454594007
Energy: -5.163812330183332
Energy: -4.621263442887178
Energy: -5.163812074934706
Energy: -4.620978265480678
Energy: -5.163812306078835
Energy: -4.5256270253493165
Energy: -4.727364657233683
Energy: -4.512867667960272
Energy: -4.727365422668294
Energy: -4.512867659640904
Energy: -4.727365857482784
Energy: -4.512867656594636
Energy: -4.727365371789234
Energy: -4.954105344047339
Energy: -4.6833065928797915
Energy: -4.9541053422759855
Energy: -4.6833065857063065
Energy: -4.9541053409908296
Energy: -4.683306590878628
Energy: -4.954105340536377
Energy: -5.065502923691264
Energy: -4.0702998285427165
Energy: -5.065502906222291
Energy: -4.070299837292517
Energy: -5.065502190443541
Energy: -4.070299827626039
Energy: -5.065504125587343
Energy: -4.840955211261252
Energy: -4.524895701531385
Energy: -4.840955266600722
Energy: -4.5248960474831135
Energy: -4.840955221112481
Energy: -4.524896219302853
Energy: -4.840955168281879
Energy: -4.753632486097136
Energy: -4.797229269717569
Energy: -4.753632485375449
Energy: -4.7972407002650765
Energy: -4.753632486449228
Energy: -4.797246099921224
Energy: -4.753632485331461
Energy: -4.761216750159462
Energy: -4.846514805123067
Energy: -4.7612167096418965
Energy: -4.8468208771998205
Energy: -4.761216667497276
Energy: -4.846729021561606
Energy: -4.761216702041562
Energy: -4.547693941603217
Energy: -4.66941018991093
Energy: -4.547693941650836
Energy: -4.669412716453476
Energy: -4.54769394157147
Energy: -4.6694081420860485
Energy: -4.547693942446675
Energy: -4.956422006008343
Energy: -4.802927103028123
Energy: -4.956419842514948
Energy: -4.802914558039258
Energy: -4.95643046795318
Energy: -4.8029165122856945
Energy: -4.956424039716669
Energy: -5.263031954297682
Energy: -4.754290406038587
Energy: -5.263031951658804
Energy: -4.7542903068369045
Energy: -5.263031952423456
Energy: -4.75429032868022
Energy: -5.263031955051067
Energy: -5.295670112280839
Energy: -4.633218257893797
Energy: -5.295670113654017
Energy: -4.633218254601381
Energy: -5.295670115594762
Energy: -4.633218058820976
Energy: -5.295670116147524
Energy: -5.499629167084933
Energy: -4.674326140471973
Energy: -5.4996291670403865
Energy: -4.674326140492967
Energy: -5.499629167124313
Energy: -4.674326140748331
Energy: -5.499629167078278
Energy: -4.834236827518101
Energy: -5.1028848354469964
Energy: -4.834236826430497
Energy: -5.103065310012007
Energy: -4.83423682644637
Energy: -5.1031173370085545
Energy: -4.834236827123511
Energy: -4.374587949134205
Energy: -5.1963363109945115
Energy: -4.37458813522304
Energy: -5.1963363144553405
Energy: -4.374587449800987
Energy: -5.196336314949732
Energy: -4.374586945650193
Energy: -5.10645718652817
Energy: -4.69893989073584
Energy: -5.106457182199817
Energy: -4.698939890441515
Energy: -5.1064571841932995
Energy: -4.698939890622215
Energy: -5.106457182171655
Energy: -4.971379902830069
Energy: -4.7216974510111624
Energy: -4.97137990483221
Energy: -4.721697450928259
Energy: -4.971379905325111
Energy: -4.721697450411339
Energy: -4.97137990322722
Energy: -4.876816703787733
Energy: -5.072912622861739
Energy: -4.876998971322612
Energy: -5.072912526919192
Energy: -4.877077807161944
Energy: -5.072912800212504
Energy: -4.877007314381183

minimum gb energy = -5.499629167124313 eV
minimum distance =  2.3671658339885 Angstroms
sigma value = 365


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

Energy: -0.626569980608627
Energy: -0.4739620280114398
Energy: -0.626569980608627
Energy: -0.47396202801374865
Energy: -0.6265699806109359
Energy: -0.47396202801490306
Energy: -0.6265699806109359
Energy: -1.2615976067048464
Energy: -0.47468900847510137
Energy: 0.5567769967068121
Energy: -0.4746890084762559
Energy: 0.5563980798446808
Energy: -0.47468900847510137
Energy: 0.5562685788557484
Energy: -0.6265699806097815
Energy: -0.4739620280102853
Energy: -0.6265699806097815
Energy: -0.4739620280125942
Energy: -0.6265699806109359
Energy: -0.4739620280125942
Energy: -0.6265699806097815
Energy: 1.387106741257739
Energy: -0.4746890084762559
Energy: 1.3871067412531213
Energy: -0.4746890084774103
Energy: 0.5563975624759303
Energy: -0.4746890084762559
Energy: 0.5564951403654114
Energy: -0.6265699806120903
Energy: -0.47396202801490306
Energy: -0.6265699806109359
Energy: -0.4739620280125942
Energy: -0.6265699806097815
Energy: -0.47396202801374865
Energy: -0.6265699806097815
Energy: 0.556646211133989
Energy: -0.47468900847856477
Energy: 0.5566071065336204
Energy: -0.47468900847856477
Energy: 0.5567460798301
Energy: -0.4746890084774103
Energy: 0.5565013008733477
Energy: -0.6265699806097815
Energy: -0.4739620280114398
Energy: -0.6265699806109359
Energy: -0.4739620280125942
Energy: -0.6265699806109359
Energy: -0.47396202801374865
Energy: -0.6265699806097815
Energy: -0.9631284056027947
Energy: -0.47468900847856477
Energy: 0.5564231801639484
Energy: -0.4746890084774103
Energy: 0.5564211720561005
Energy: -0.4746890084808736
Energy: 0.5563750227230664
Energy: -0.6265699806109359
Energy: -0.47396202801374865
Energy: -0.6265699806097815
Energy: -0.4739620280125942
Energy: -0.6265699806109359
Energy: -0.4739620280125942
Energy: -0.6265699806109359
Energy: -1.3038467506435345
Energy: -0.4746890084762559
Energy: -1.300510693495347
Energy: -0.4746890084797192
Energy: 0.5563946215721882
Energy: -0.4746890084774103
Energy: 0.5565024091622685
Energy: -0.6265699806097815
Energy: -0.4739620280114398
Energy: -0.6265699806097815
Energy: -0.4739620280160576
Energy: -0.6265699806097815
Energy: -0.4739620280114398
Energy: -0.6265699806109359
Energy: -0.1776467313729983
Energy: -0.4746890084797192
Energy: -1.3046601114923766
Energy: -0.4746890084797192
Energy: 0.5564150965073568
Energy: -0.4746890084774103
Energy: 0.5564579576732243
Energy: -0.6265699806120903
Energy: -0.47396202801374865
Energy: -0.6265699806097815
Energy: -0.47396202801374865
Energy: -0.6265699806097815
Energy: -0.4739620280125942
Energy: -0.626569980608627
Energy: -1.260901735707496
Energy: -0.4746890084762559
Energy: 0.5567780867867245
Energy: -0.474689008473947
Energy: 0.5564603977878873
Energy: -0.4746890084797192
Energy: 0.556377198578739
Energy: -0.6265699806109359
Energy: -0.47396202801374865
Energy: -0.6265699806097815
Energy: -0.4739620280114398
Energy: -0.6265699806097815
Energy: -0.4739620280114398
Energy: -0.6265699806109359
Energy: -1.0201976916272677
Energy: -0.4746890084762559
Energy: -1.0321576823221783
Energy: -0.4746890084774103
Energy: 0.5564125916318748
Energy: -0.4746890084774103
Energy: 0.556427420405739
Energy: -0.626569980608627
Energy: -0.4739620280125942
Energy: -0.6265699806109359
Energy: -0.4739620280114398
Energy: -0.6265699806097815
Energy: -0.4739620280102853
Energy: -0.626569980608627
Energy: 0.5567433314190362
Energy: -0.47468900847856477
Energy: 0.5566026760550615
Energy: -0.4746890084762559
Energy: 0.5564677133927097
Energy: -0.4746890084774103
Energy: 0.5567567983580507
Energy: -0.6265699806097815
Energy: -0.4739620280125942
Energy: -0.6265699806109359
Energy: -0.47396202801490306
Energy: -0.6265699806097815
Energy: -0.4739620280114398
Energy: -0.6265699806097815
Energy: 1.3871067412554303
Energy: -0.47468900847856477
Energy: 0.5567753516250565
Energy: -0.47468900847510137
Energy: 0.5564242703546347
Energy: -0.4746890084774103
Energy: 0.5562904250533834

minimum gb energy = -1.3046601114923766 eV
minimum distance =  2.34404750630019 Angstroms
sigma value = 23