Model name: model_name=Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000
a1: a1=[1, -1, 0]
a2: a2=[1, 1, -2]
a3: a3=[1, 1, 1]
Species: species=Fe
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.859877958893776
cohesive_energy=4.349013510620066
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=60.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[0.0, 0.0, 1.097032771772676e-19, 2.66517276535998e-19, 3.6419077067454e-19, 4.0453197614202596e-19, 4.3000017591609e-19, 4.610439503764739e-19, 4.96775693667942e-19, 5.33039359601898e-19, 5.66827662636324e-19, 5.963926280635259e-19, 6.209507915094779e-19, 6.40354752723852e-19, 6.54824009905506e-19, 6.648984965800979e-19, 6.72872529687516e-19, 6.79556810604564e-19, 6.85036254692844e-19, 6.893877664307879e-19, 6.926770350603899e-19, 6.949617389404739e-19, 6.9629795425323e-19, 6.96733746297678e-19, 6.962659107205499e-19, 6.947502516247859e-19, 6.91997712167574e-19, 6.87787191973422e-19, 6.81847923191184e-19, 6.738594704940599e-19, 6.63435709313256e-19, 6.5010239536510795e-19, 6.332859494146439e-19, 6.12284618096172e-19, 5.862236129675279e-19, 5.5401665827086e-19, 5.14301903867268e-19, 4.65350601168666e-19, 4.04954950773402e-19, 3.29364257181282e-19, 2.29192969670334e-19, 9.817801956058859e-20, -6.91887161979828e-20, -2.7977849253561597e-19, -5.43363785831394e-19, -8.7355476615582e-19, -1.30416376919283e-18, -1.9085929152525e-18, -2.8074941157581997e-18, -4.12618161613824e-18, -6.047175378537899e-18, -9.180984809342878e-18, -1.524121792744788e-17, -2.99872991879244e-17]
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

========================================
theta = 0.0
========================================

Energy: 0.016410773650843098
Energy: 0.01674209043692742
Energy: 1.7245959487544222
Energy: 0.016989280605720716
Energy: 0.016865813007085034
Energy: 1.723741173559343
Energy: 0.016633437577437637
Energy: 0.017639550038523962
Energy: 0.19327910002766066
Energy: 0.3939494096863292
Energy: 0.16215940226838135
Energy: 0.3919667394517669
Energy: 0.1921872762261472
Energy: 0.16235815092863393
Energy: 0.16209861358985864
Energy: 0.3916471861519536
Energy: 0.19226873891267493
Energy: 0.16230851914105562
Energy: 0.39120743026208665
Energy: 0.192403442243479
Energy: 0.1621681662636497
Energy: 0.1631026693345704
Energy: 0.39324062834057977
Energy: 0.19299406661175417
Energy: 0.16205920171854185
Energy: 0.16321942441928738
Energy: 0.19273784363328253
Energy: 0.1617086859704543
Energy: 0.16172440353631343
Energy: 0.19229456708838022
Energy: 0.39283065145231644
Energy: 0.162305708937352
Energy: 0.3911921965757943
Energy: 0.1920019340108686
Energy: 0.1623742518691179
Energy: 0.01684083735982197
Energy: 0.19183403985397507
Energy: 0.3933699758989676
Energy: 0.01753229381435518
Energy: 0.017813999457749533
Energy: 0.19217607311997767
Energy: 0.16181955316175997

minimum gb energy = 0.016410773650843098 eV
minimum distance =  2.44675657135894 Angstroms
sigma value = 5


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

Energy: 2.3954819282127553
Energy: 1.4540717383447948
Energy: 2.2084805392647473
Energy: 2.2567281454475903
Energy: 1.9306266874214997
Energy: 2.204218996190834
Energy: 1.8635994065619466
Energy: 1.4152415736970958
Energy: 1.4299918518564216
Energy: 1.529844386627197
Energy: 1.3448550503690913
Energy: 1.3872208198577958
Energy: 1.5202235542595441
Energy: 1.3969445807195733
Energy: 1.3251627388354494
Energy: 1.38326181050344
Energy: 1.3983106936609835
Energy: 1.3454877991536067
Energy: 1.392304672703374
Energy: 1.3941105134386311
Energy: 1.348301691838016
Energy: 1.3099871203195779
Energy: 1.3869812573536595
Energy: 1.3797263576055925
Energy: 1.3580753626476412
Energy: 1.3941100459718612
Energy: 1.4019315231048362
Energy: 1.3533686634867732
Energy: 1.3566059792059002
Energy: 1.3575985675901996
Energy: 1.3696201893888318
Energy: 1.3477086988429468
Energy: 1.4006196951190755
Energy: 1.3893314930649001
Energy: 1.3599894698881205
Energy: 1.336970499791314
Energy: 1.3540819308134735
Energy: 1.340719183853052
Energy: 1.3882322318491778
Energy: 1.3597035312129193
Energy: 1.330921151786486
Energy: 1.36998266999574
Energy: 1.3320355938004513
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Energy: 1.3206398212487747
Energy: 1.363663342318856
Energy: 1.3727987045992143
Energy: 1.3208483420741326
Energy: 1.37739399110715
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Energy: 1.27421404963949
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Energy: 1.2765124952551696
Energy: 1.4043689864947084
Energy: 1.5063956562318805
Energy: 1.474915592995483
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Energy: 1.4829013955037016
Energy: 1.518210934520213
Energy: 1.4463863682277829
Energy: 1.564008477343448
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Energy: 1.5090514364081877
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Energy: 1.5267757641393536
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Energy: 1.5252671794376587
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Energy: 1.4770809902576596
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Energy: 1.4293923730012037
Energy: 1.5092672795313704
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Energy: 1.4314816280333642
Energy: 1.5014959461857034
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Energy: 1.2935718127868563
Energy: 1.353453538509083
Energy: 1.3773602823528721
Energy: 1.3118295968415887
Energy: 1.3443771486240124
Energy: 1.389809442375713
Energy: 1.262471433928395
Energy: 1.3205718235288888
Energy: 1.319029441794819
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Energy: 1.2996652756757214
Energy: 1.3366159812581588
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Energy: 1.276470932687319
Energy: 1.331009090040274
Energy: 1.3805837908656653
Energy: 1.3257115982145613
Energy: 1.3067150694910008
Energy: 1.3730390569187125
Energy: 1.3297350838952466
Energy: 1.395152041766204
Energy: 1.407929717915074
Energy: 1.4992116622991671
Energy: 1.4092811627297506
Energy: 1.447720916082422
Energy: 1.4196116203915392
Energy: 1.4309697120057912
Energy: 1.4189478341684836
Energy: 1.458429333725528
Energy: 1.507123161216362
Energy: 1.3359913153113852
Energy: 1.4579195152804372
Energy: 1.5263002869700306
Energy: 1.3345879844353787
Energy: 1.322957229953273
Energy: 1.4520557034895893
Energy: 1.4981440632195813
Energy: 1.3344949548508063
Energy: 1.4393089856504389
Energy: 1.4950866160969296
Energy: 1.3496184330785157
Energy: 1.393663593033055
Energy: 1.4590981141445645
Energy: 1.4589824391546817
Energy: 1.3863795594031079
Energy: 1.3712395511961275
Energy: 1.532765435921055
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Energy: 1.42722966686766
Energy: 1.633140369444068
Energy: 1.3760726656847622
Energy: 1.4163760498340983
Energy: 1.5906603243291528
Energy: 1.4058849330386671

minimum gb energy = 1.2527537124927977 eV
minimum distance =  2.24045429408282 Angstroms
sigma value = 401


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

Energy: 2.0489390917706753
Energy: 1.7465501045046004
Energy: 2.0083757741420354
Energy: 2.052232498091475
Energy: 1.7557244369030836
Energy: 2.1219569443009867
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Energy: 1.679645526265104
Energy: 1.4465893265485703
Energy: 1.4462340829894889
Energy: 1.6316205003767958
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Energy: 1.5928582892341525
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Energy: 1.5768571881090845
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Energy: 1.401410837805954
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Energy: 1.5216867378189367
Energy: 1.3897779227998606
Energy: 1.4639467771750678
Energy: 1.4808779637922391
Energy: 1.4211315442531458
Energy: 1.366137021649122
Energy: 1.504493900888607
Energy: 1.517503444904104
Energy: 1.37670210799609
Energy: 1.4704993842471539
Energy: 1.4959435972991284
Energy: 1.4065233645739383
Energy: 1.4047969635111648
Energy: 1.5113859454203495
Energy: 1.5113893626047232
Energy: 1.4543381556764592
Energy: 1.471320925494739
Energy: 1.5101310942677069
Energy: 1.4231248585593583
Energy: 1.562225642496922
Energy: 1.5058238850622945
Energy: 1.435796489545624
Energy: 1.5722172214250747
Energy: 1.452640133806894
Energy: 2.180645656092811
Energy: 1.957686779177756
Energy: 1.7360099248773837
Energy: 2.054919494437655
Energy: 1.6566118905840952
Energy: 1.7332158778774782
Energy: 2.0580447960411234
Energy: 1.6038607504752178
Energy: 1.5914887312321082
Energy: 1.5555326693285496
Energy: 1.5281232130474958
Energy: 1.4369123948056381
Energy: 1.553756448850848
Energy: 1.463258170749908
Energy: 1.6447362308041742
Energy: 1.492302012187772
Energy: 1.4648223829218456
Energy: 1.5316894803020429
Energy: 1.629015065481767
Energy: 1.4921006500290641
Energy: 1.492151205208321
Energy: 1.6600625940790494
Energy: 1.4450069336572562
Energy: 1.4991718167147952
Energy: 1.534508995748737
Energy: 1.6318888226783435
Energy: 1.5075706765227295
Energy: 1.583040029433457
Energy: 1.6137936321134734
Energy: 1.5581728343790249
Energy: 1.4684542662391693
Energy: 1.554798533108726
Energy: 1.6107372524637062
Energy: 1.4980146374813275
Energy: 1.446827968713802
Energy: 1.3934311630798386
Energy: 1.3939846936669202
Energy: 1.385604977808011
Energy: 1.42495017951653
Energy: 1.3866494546458588
Energy: 1.4094251199274659
Energy: 1.425135658556036
Energy: 1.367315226382774
Energy: 1.3871134704272217
Energy: 1.397902645733785
Energy: 1.3865340217582585
Energy: 1.38181065885369
Energy: 1.38719994131219
Energy: 1.4096750049840379
Energy: 1.3878344758231898
Energy: 1.4061975879904334
Energy: 1.5036496155117305
Energy: 1.4267967841751508
Energy: 1.388579240204533
Energy: 1.4260072903615608
Energy: 1.410857038241152
Energy: 1.3825759354939906
Energy: 1.458148690653607
Energy: 1.70253826066604
Energy: 1.3822862921464458
Energy: 1.5603618087037952
Energy: 1.5411073469262362
Energy: 1.39857127555451
Energy: 1.5167693748522768
Energy: 1.4786200133093323
Energy: 1.7112524121251897
Energy: 1.4075756426804473
Energy: 1.5519837918753774
Energy: 1.6725552963486312
Energy: 1.4185686496638155
Energy: 1.4032187624434713
Energy: 1.5558534717203292
Energy: 1.7288926129025122
Energy: 1.404353511156108
Energy: 1.4475552391907633
Energy: 1.6556768697680735
Energy: 1.3898529965676876
Energy: 1.3891071102948653
Energy: 1.397562668507857
Energy: 1.455428757831128
Energy: 1.4093513901826122
Energy: 1.3844386398676518
Energy: 1.5595564874183074
Energy: 1.4156863657687448

minimum gb energy = 1.3147791638409003 eV
minimum distance =  2.26498484428814 Angstroms
sigma value = 311


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

Energy: 1.7416043539122361
Energy: 1.7195234122462133
Energy: 1.4620417629270486
Energy: 1.753122132002817
Energy: 1.7509013715972326
Energy: 1.51154963141372
Energy: 1.735741450902608
Energy: 1.473488440987956
Energy: 1.4084110432639874
Energy: 1.4459243888674451
Energy: 1.4222667696638414
Energy: 1.3979545649392033
Energy: 1.500780980574675
Energy: 1.3633629635629767
Energy: 1.437876651244139
Energy: 1.4152231948709901
Energy: 1.4411137203727102
Energy: 1.4171056713685701
Energy: 1.4349176050239367
Energy: 1.4860743979921025
Energy: 1.4143247910204753
Energy: 1.4215086462803708
Energy: 1.4738794598943448
Energy: 1.4112665367413564
Energy: 1.4262039274198792
Energy: 1.4801393573639776
Energy: 1.4543974851314823
Energy: 1.3868614020611645
Energy: 1.4363886156434482
Energy: 1.466455095086613
Energy: 1.4334697660599212
Energy: 1.4204644285669572
Energy: 1.5443387986368131
Energy: 1.4565412919807252
Energy: 1.4341777150186839
Energy: 1.5011479746448138
Energy: 1.496463646639929
Energy: 1.4923600228464584
Energy: 1.4735871057753642
Energy: 1.5183224052419362
Energy: 1.4824593213284842
Energy: 1.4959806510882678
Energy: 1.4863155205360528
Energy: 1.5273319033353958
Energy: 1.4890854721670908
Energy: 1.4819387845072305
Energy: 1.5168855054893735
Energy: 1.4843626270510313
Energy: 1.4824546606301297
Energy: 1.509075514803599
Energy: 1.5619370069522867
Energy: 1.5005232153015806
Energy: 1.513243972352186
Energy: 1.4745917930956145
Energy: 1.4933717653590584
Energy: 1.4979837188776273
Energy: 1.5581901374716913
Energy: 1.62002084214122
Energy: 1.556562010769799
Energy: 1.5286463305663933
Energy: 1.516310824063986
Energy: 1.5168768903217982
Energy: 1.6253988356741553
Energy: 1.5101075817947358
Energy: 1.4596478833147135
Energy: 1.4313543173797065
Energy: 1.4584686778107925
Energy: 1.4979937508068366
Energy: 1.5636771187873097
Energy: 1.6135459425961993
Energy: 1.535529626125852
Energy: 1.5132283622995137
Energy: 1.4508229541849718
Energy: 1.452337524379413
Energy: 1.464475305404597
Energy: 1.4680258371189474
Energy: 1.568591197663516
Energy: 1.5307738898461505
Energy: 1.5283030892158371
Energy: 1.4637608940522397
Energy: 1.410148100960377
Energy: 1.489694106782892
Energy: 1.5097424392614909
Energy: 1.4604426395381434
Energy: 1.5299569812398006
Energy: 1.5386576856243424
Energy: 1.5626230757260329
Energy: 1.5081606033864412
Energy: 1.4923971765323203
Energy: 1.5856251052238541
Energy: 1.5943478084638836
Energy: 1.4735799049363374
Energy: 1.3806114613542884
Energy: 1.3349745250558882
Energy: 1.3516933571671002
Energy: 1.3578606699787432
Energy: 1.3374916614737644
Energy: 1.3687179273048942
Energy: 1.4967132357638893
Energy: 1.420082876753891
Energy: 1.3259566302946555
Energy: 1.3417357654927544
Energy: 1.3753736831783616
Energy: 1.3664598439226716
Energy: 1.5607108812575636
Energy: 1.4392945668845456
Energy: 1.4008295890548328
Energy: 1.4816600619506362
Energy: 1.5123439090960198
Energy: 1.4760121704306042
Energy: 1.4678243816616117
Energy: 1.5064392085335647
Energy: 1.4653638652735377
Energy: 1.4212446201701099
Energy: 1.439511530896666
Energy: 1.3907553026287582
Energy: 1.4010585524932186
Energy: 1.4068251429815304
Energy: 1.4691894206069285
Energy: 1.505321259801915
Energy: 1.5532619299176869
Energy: 1.5163063247699455
Energy: 1.5139095939103382
Energy: 1.5237232950175248
Energy: 1.5294065189013408
Energy: 1.5227908257864329
Energy: 1.4791726901842308
Energy: 1.5352364097595976
Energy: 1.4898214371482277
Energy: 1.4811727503668957
Energy: 1.530555859283563
Energy: 1.5031733598121322
Energy: 1.4886049500158558
Energy: 1.4866327011828764
Energy: 1.5688894948809955
Energy: 1.5389377934555397
Energy: 1.4778924710742194
Energy: 1.4866444483300916
Energy: 1.4756768775975493
Energy: 1.489964978378229
Energy: 1.5580820478579684
Energy: 1.5779875992809473
Energy: 1.5252473165899294
Energy: 1.5730868007418106
Energy: 1.658142273123396
Energy: 1.558725448731956
Energy: 1.4704354562350728
Energy: 1.5445070705902173
Energy: 1.6551880956869975
Energy: 1.5748041114861642
Energy: 1.528809973877743
Energy: 1.6422578337015772
Energy: 1.6171962883620665
Energy: 1.5367360442464866
Energy: 1.5019337665261585
Energy: 1.5419181560838613
Energy: 1.5209643456622648
Energy: 1.533592580103716
Energy: 1.5361674471251854
Energy: 1.5092256633240766
Energy: 1.5239637773446009
Energy: 1.5355001037514642
Energy: 1.4714255418614282
Energy: 1.4739540684455323
Energy: 1.5019738904460929
Energy: 1.519841693647032
Energy: 1.4586017653797794
Energy: 1.4991974465665612
Energy: 1.5143682652538188
Energy: 1.4446972206914355
Energy: 1.4582634173624653
Energy: 1.5424352992821522
Energy: 1.5056419148599727
Energy: 1.4695583806649537
Energy: 1.5014859888072172
Energy: 1.464934829661827
Energy: 1.3939179205752876
Energy: 1.4227100263206889
Energy: 1.4560097521992375
Energy: 1.4069877340548214
Energy: 1.4232318737943506
Energy: 1.4236775122251135
Energy: 1.4579868990421359
Energy: 1.45201749292583
Energy: 1.4408557171746113
Energy: 1.4799007287418282
Energy: 1.50531272513703
Energy: 1.436467430068316
Energy: 1.506296777858166
Energy: 1.4232505304980412
Energy: 1.4730669666313816
Energy: 1.4613672798321455
Energy: 1.4448706091642283
Energy: 1.4489721714208745
Energy: 1.469774954076896
Energy: 1.4975260909021955
Energy: 1.47108358743279
Energy: 1.411751700072919
Energy: 1.4557841096319004
Energy: 1.466704493334279
Energy: 1.3880402261569817
Energy: 1.519145333419432
Energy: 1.4964538734388066
Energy: 1.4780929458916154
Energy: 1.4583111050436766
Energy: 1.560746864486269
Energy: 1.5557722847402242
Energy: 1.4842998902831348
Energy: 1.5315065272543493
Energy: 1.5665248241456118
Energy: 1.4816341867300942
Energy: 1.4625713124818047
Energy: 1.5161445385884251
Energy: 1.5359023262563065
Energy: 1.4708382163000109
Energy: 1.5143640918878416
Energy: 1.5360935830490634
Energy: 1.4910104719051143
Energy: 1.4979326072562318
Energy: 1.5564692483224414
Energy: 1.561448062169447
Energy: 1.5223444571840739
Energy: 1.5240612094704145
Energy: 1.4862283545238624
Energy: 1.5298617590206383
Energy: 1.5420813314668957
Energy: 1.6153376690990153
Energy: 1.5678575268617192
Energy: 1.6128707888859057
Energy: 1.5945248267206111
Energy: 1.6885520291325378
Energy: 1.6095976796124154
Energy: 1.5245956984101232
Energy: 1.5565264505464822
Energy: 1.6104541895255913
Energy: 1.5430060397612748
Energy: 1.525475851203315
Energy: 1.5424171347411384
Energy: 1.5691200681842459
Energy: 1.499255122678087
Energy: 1.5197579659374572
Energy: 1.5601031345250387
Energy: 1.5208026657545983
Energy: 1.5246416986447522
Energy: 1.540107440510475
Energy: 1.5255671432882179
Energy: 1.4894832521416783
Energy: 1.5062799473382698
Energy: 1.5700559175973094
Energy: 1.5398450041720466
Energy: 1.5071675714799773
Energy: 1.5809615805357762

minimum gb energy = 1.3259566302946555 eV
minimum distance =  2.22360960945153 Angstroms
sigma value = 39


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

Energy: 1.6652006396010808
Energy: 1.6158817852133975
Energy: 1.540712807826037
Energy: 1.6141438830190613
Energy: 1.6142434204824037
Energy: 1.5424428499901386
Energy: 1.6156263388040295
Energy: 1.5234160383218243
Energy: 1.2952803261156909
Energy: 1.5072149645599056
Energy: 1.4492728000142994
Energy: 1.3343783638761368
Energy: 1.332655289343913
Energy: 1.3874931768941985
Energy: 1.398560138926235
Energy: 1.299288207564975
Energy: 1.3528500363361864
Energy: 1.3767739947221629
Energy: 1.3456059764163306
Energy: 1.3479807930410754
Energy: 1.4176591142043344
Energy: 1.4698040556264953
Energy: 1.2474466033304314
Energy: 1.4068746064819806
Energy: 1.4758166298581783
Energy: 1.379577339370339
Energy: 1.2482816800764884
Energy: 1.4651865475099402
Energy: 1.4696385975589836
Energy: 1.2665303335866058
Energy: 1.3428410503437276
Energy: 1.3919587436192271
Energy: 1.251556323937884
Energy: 1.335378248094866
Energy: 1.296567090978884
Energy: 1.32242574239741
Energy: 1.314392980876431
Energy: 1.3285712582911824
Energy: 1.3480419499510043
Energy: 1.3189323639805584
Energy: 1.3223766293039032
Energy: 1.348199253493434
Energy: 1.3184173477165662
Energy: 1.307528664042735
Energy: 1.310163271554527
Energy: 1.3609134476488072
Energy: 1.323846379316885
Energy: 1.3016110507835637
Energy: 1.3685927474368769
Energy: 1.296808114419402
Energy: 1.2911953459901582
Energy: 1.319103794475083
Energy: 1.35057607604635
Energy: 1.3279289800240148
Energy: 1.2634318021664592
Energy: 1.36339176120118
Energy: 1.3728794717314738
Energy: 1.3926936868656625
Energy: 1.5164090554082523
Energy: 1.416500774010765
Energy: 1.396891639819772
Energy: 1.4412847667019648
Energy: 1.419459382710952
Energy: 1.3925668491154823
Energy: 1.38605771834735
Energy: 1.5611198851695172
Energy: 1.4694267409669188
Energy: 1.3892527976013422
Energy: 1.493093916136917
Energy: 1.4857893177369252
Energy: 1.2976597518761017
Energy: 1.3335302506953932
Energy: 1.5647540335897565
Energy: 1.3634554439094555
Energy: 1.3755579217503133
Energy: 1.5445758886546102
Energy: 1.3885748786344307
Energy: 1.4114198264559012
Energy: 1.3715278970537883
Energy: 1.5983872609123326
Energy: 1.3879850532824587
Energy: 1.3257242111470777
Energy: 1.580925762027097
Energy: 1.3888381703120778
Energy: 1.5366448660862562
Energy: 1.4625778453129847
Energy: 1.5760628970446873
Energy: 1.5683588255165128
Energy: 1.4609431019039754
Energy: 1.5551170572798616
Energy: 1.567850799398839
Energy: 1.3873608376757347
Energy: 1.3695403924126455
Energy: 1.3370193595243618
Energy: 1.3622816639572042
Energy: 1.3322849038783902
Energy: 1.5923154091673728
Energy: 1.3875191915143328
Energy: 1.5238463710585008
Energy: 1.394052761380856
Energy: 1.569057195776904
Energy: 1.4489119828884536
Energy: 1.3947304157978209
Energy: 1.5014112744738852
Energy: 1.387673088524595
Energy: 1.5786490243011169
Energy: 1.4085740842268963
Energy: 1.505097975537997
Energy: 1.574768026826274
Energy: 1.5769370605494017
Energy: 1.508877939187121
Energy: 1.5760814197905184
Energy: 1.387643917849417
Energy: 1.2952895833970055
Energy: 1.5068080350647637
Energy: 1.4489472100489915
Energy: 1.330941377238462
Energy: 1.3328118194612795
Energy: 1.3874364610591507
Energy: 1.398447138514206
Energy: 1.299335835413499
Energy: 1.352518048731088
Energy: 1.37534026802757
Energy: 1.3462332342282495
Energy: 1.331765606575105
Energy: 1.4179355591936973
Energy: 1.469718329661199
Energy: 1.247421400822632
Energy: 1.4067417983360695
Energy: 1.4635806473114807
Energy: 1.3771423817012813
Energy: 1.248321038759644
Energy: 1.4654495672328487
Energy: 1.4678428550803262
Energy: 1.266407402301926
Energy: 1.3125190636714354
Energy: 1.3919084491164375
Energy: 1.2524723275262089
Energy: 1.3359927327577983
Energy: 1.296763529190913
Energy: 1.324122649488258
Energy: 1.3141868535710748
Energy: 1.3284029666595
Energy: 1.348031032655102
Energy: 1.3273612957761474
Energy: 1.3203964899299785
Energy: 1.3483343051204646
Energy: 1.3187382163104295
Energy: 1.3077632321647668
Energy: 1.3100325860551587
Energy: 1.3614266082048343
Energy: 1.324558914896956
Energy: 1.3014856372777512
Energy: 1.3687145563133931
Energy: 1.2968899529598306
Energy: 1.29137313772312
Energy: 1.3189509901426852
Energy: 1.3588927083855602
Energy: 1.327491586418734
Energy: 1.2633359306889684
Energy: 1.3956155862192965
Energy: 1.3730452111799694
Energy: 1.3929005332717792
Energy: 1.5161773492628023
Energy: 1.4157922628372315
Energy: 1.3974096302462282
Energy: 1.4409710965787808
Energy: 1.4193618829743377
Energy: 1.4010507479698726
Energy: 1.3859992199976934
Energy: 1.561202463050569
Energy: 1.468254676017055
Energy: 1.3885109447130608
Energy: 1.49317692621764
Energy: 1.4860191860172562
Energy: 1.2977015401812901
Energy: 1.3331137320245334
Energy: 1.5645274206752466
Energy: 1.3633661601957832
Energy: 1.3756162600409454
Energy: 1.544912225405924
Energy: 1.3884372615659857
Energy: 1.411061660046504
Energy: 1.3716016585206878
Energy: 1.5985093613947967
Energy: 1.388624644701615
Energy: 1.3919499162924556
Energy: 1.579782570881749
Energy: 1.5213040313190507
Energy: 1.5356149352811856
Energy: 1.460597711756173
Energy: 1.5803470678465252
Energy: 1.568431050145126
Energy: 1.4454514528507394
Energy: 1.5371995828020883
Energy: 1.5680666978964082
Energy: 1.3874756017718397
Energy: 1.369673131911332
Energy: 1.3370949552729863
Energy: 1.362167967306411
Energy: 1.3323198624824657
Energy: 1.5921745466081438
Energy: 1.3873884297974175
Energy: 1.5223689674157168
Energy: 1.385870930548249
Energy: 1.5689828995441304
Energy: 1.4473094190136493
Energy: 1.3943382421460575
Energy: 1.5012953868587704
Energy: 1.3878308319359853

minimum gb energy = 1.247421400822632 eV
minimum distance =  2.24440408107035 Angstroms
sigma value = 21


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

Energy: 1.8503011776815619
Energy: 1.360338127748473
Energy: 1.3482709000744038
Energy: 1.4623551491091897
Energy: 1.504847226631543
Energy: 1.6068267949705366
Energy: 1.3601075979309056
Energy: 1.4156489567014447
Energy: 1.2819728448564043
Energy: 1.2847539600548747
Energy: 1.3470831186540477
Energy: 1.317318392840036
Energy: 1.2724860858003104
Energy: 1.337593395681183
Energy: 1.3946724849602554
Energy: 1.2306111870704424
Energy: 1.2974852129944787
Energy: 1.3627643265981915
Energy: 1.262903265547244
Energy: 1.2527045546841478
Energy: 1.336622824635715
Energy: 1.3779606193926632
Energy: 1.3984693880323105
Energy: 1.2836407552483604
Energy: 1.3919313026884712
Energy: 1.399753459341619
Energy: 1.270635162315471
Energy: 1.3879567268400286
Energy: 1.396739400737529
Energy: 1.233488337025177
Energy: 1.35256924671668
Energy: 1.3107316828706945
Energy: 1.303151095801349
Energy: 1.2883401022865841
Energy: 1.3268362065511117
Energy: 1.2430871961498775
Energy: 1.2630897051348309
Energy: 1.2725380952931327
Energy: 1.276876360994526
Energy: 1.2615551847233493
Energy: 1.2507984419452194
Energy: 1.2963606599691457
Energy: 1.2350385088730083
Energy: 1.2079559708743028
Energy: 1.2140479744542099
Energy: 1.2824569570517663
Energy: 1.2632204033287748
Energy: 1.209132323734528
Energy: 1.2183712053721834
Energy: 1.233078373881747
Energy: 1.2724006429667378
Energy: 1.2963232804416365
Energy: 1.233763695788817
Energy: 1.2661882933383903
Energy: 1.250557807027497
Energy: 1.2526357330627014
Energy: 1.184996369259833
Energy: 1.1711383817461898
Energy: 1.3170461824231188
Energy: 1.218343811283244
Energy: 1.1729711225430153
Energy: 1.3134695213558107
Energy: 1.213603818916362
Energy: 1.1253690656661108
Energy: 1.157554904189233
Energy: 1.2950971610371678
Energy: 1.2333170845529822
Energy: 1.1407413298197204
Energy: 1.2890877892839487
Energy: 1.2239205019206303
Energy: 1.2577867685029134
Energy: 1.217352155990624
Energy: 1.2759949994068764
Energy: 1.225272943182514
Energy: 1.2227273707580393
Energy: 1.2810011563963573
Energy: 1.2185745901863498
Energy: 1.2034765974808894
Energy: 1.2795314407846976
Energy: 1.2489527438763317
Energy: 1.212086335856079
Energy: 1.276981750928522
Energy: 1.2211017791943448
Energy: 1.1865606458511773
Energy: 1.2134335002333114
Energy: 1.2714908359888228
Energy: 1.1755561981691391
Energy: 1.2200152014981207
Energy: 1.3179454645492934
Energy: 1.1407602231291363
Energy: 1.2357633437239677
Energy: 1.2156541439319726
Energy: 1.2498973054772025
Energy: 1.1673084283902069
Energy: 1.2278055282037381
Energy: 1.319565371777442
Energy: 1.162568590071666
Energy: 1.2277178906171968
Energy: 1.2462370996343581
Energy: 1.28309643840046
Energy: 1.1882296292672816
Energy: 1.2027679358012786
Energy: 1.2920598378242723
Energy: 1.2148460223480122
Energy: 1.225514368825315
Energy: 1.3278185452634148
Energy: 1.2206077098284545
Energy: 1.2393630171900458
Energy: 1.2935579415323402
Energy: 1.2490725985411812
Energy: 1.2602252184642901
Energy: 1.2905095381495484
Energy: 1.3108707646750324
Energy: 1.209528500176984
Energy: 1.2371266068609559
Energy: 1.2722685207467517
Energy: 1.2873811343578032
Energy: 1.275814513155991
Energy: 1.2706373649961742
Energy: 1.2991910983128578
Energy: 1.27784436223409
Energy: 1.2653858008463832
Energy: 1.2754438701309176
Energy: 1.2778478611644188
Energy: 1.239300072706734
Energy: 1.2696986125231644
Energy: 1.3722472955358251
Energy: 1.24945758796293
Energy: 1.4774709251170626
Energy: 1.3472341980950504
Energy: 1.2367417811013441
Energy: 1.2333610564488056
Energy: 1.3417848885028407
Energy: 1.353363085814627
Energy: 1.3515955458604072
Energy: 1.401671005329259
Energy: 1.3891769184174005
Energy: 1.3761942361815556
Energy: 1.2302199221386387
Energy: 1.376722400752551
Energy: 1.2987989604542487
Energy: 1.3016883405510462
Energy: 1.3018363453761954
Energy: 1.339346452419087
Energy: 1.3025177105093686
Energy: 1.281877153406429
Energy: 1.3363944046871257
Energy: 1.4391248513433323
Energy: 1.4198062120208617
Energy: 1.4431127907579435
Energy: 1.464354098450284
Energy: 1.3139027079209347
Energy: 1.3599804679527216
Energy: 1.4625851802832655
Energy: 1.3838041704625694
Energy: 1.3726187744846163
Energy: 1.4428751621824891
Energy: 1.4402432210006664
Energy: 1.3725623005256955
Energy: 1.2870231227299238
Energy: 1.443386624310262
Energy: 1.4136839505591612
Energy: 1.301757912536147
Energy: 1.3190659560589197
Energy: 1.3384586582889197
Energy: 1.2798942965183406
Energy: 1.3020585046445654
Energy: 1.336061234401261
Energy: 1.4516828131022517
Energy: 1.3514976375704806
Energy: 1.3768287416108023
Energy: 1.443313374935878
Energy: 1.4430669140918533
Energy: 1.457124682020976
Energy: 1.3904559471555586

minimum gb energy = 1.1253690656661108 eV
minimum distance =  2.25449142991653 Angstroms
sigma value = 113


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

Energy: 1.8786075195842586
Energy: 1.3299831454878293
Energy: 1.1639301973081888
Energy: 1.312596827571
Energy: 1.2562738436010488
Energy: 1.1257314503887552
Energy: 1.2875830888387103
Energy: 1.2177016201353046
Energy: 1.1130435632264737
Energy: 1.1511002036262352
Energy: 1.199046641331261
Energy: 1.1571059693281411
Energy: 1.1499119214090563
Energy: 1.2484681853734194
Energy: 1.2278148772452866
Energy: 1.117977901185944
Energy: 1.1758169797938558
Energy: 1.185061525470912
Energy: 1.1207652928429563
Energy: 1.1534459584449208
Energy: 1.1753029386973886
Energy: 1.3502603728228466
Energy: 1.146900150564258
Energy: 1.1349562094131969
Energy: 1.2489400440779923
Energy: 1.0854807253365906
Energy: 1.1364534103878166
Energy: 1.1989607852273956
Energy: 1.0383593939673794
Energy: 1.1726676684372968
Energy: 1.1680879095119006
Energy: 1.1851218100770418
Energy: 1.1612513643929492
Energy: 1.1298847196911375
Energy: 1.1574046535254423
Energy: 1.0908669842073961
Energy: 1.0901403337307927
Energy: 1.1069532626536862
Energy: 1.1532441406376213
Energy: 1.1477692316339339
Energy: 1.1238240596384943
Energy: 1.1184806418165185
Energy: 1.1469179219467218
Energy: 1.2275787741539057
Energy: 1.0974282210155966
Energy: 1.1141350040297258
Energy: 1.128809510464921
Energy: 1.121650002764524
Energy: 1.1092781025482026
Energy: 1.1472310324942165
Energy: 1.2383311373000871
Energy: 1.1386767322951958
Energy: 1.0784633733640228
Energy: 1.1066377386491386
Energy: 1.159145880570654
Energy: 1.1015476532045194
Energy: 1.0886032629512585
Energy: 1.0767694431700494
Energy: 1.136377494809711
Energy: 1.0983323824957674
Energy: 1.068940073427868
Energy: 1.1327271917530353
Energy: 1.1020455681486825
Energy: 1.0798334781156533
Energy: 1.0681494358426071
Energy: 1.1157738568600644
Energy: 1.1058246509902148
Energy: 1.0745733240884174
Energy: 1.129879449564822
Energy: 1.0655353595705612
Energy: 1.0938321322266986
Energy: 1.1125576183516204
Energy: 1.0925518188548993
Energy: 1.0785988762339036
Energy: 1.0769440797957295
Energy: 1.0777542649967196
Energy: 1.0949454388331354
Energy: 1.091481511053616
Energy: 1.081889062985646
Energy: 1.0452946507432974
Energy: 1.0742218184207506
Energy: 1.1080931773086098
Energy: 1.0444167258921782
Energy: 1.0549771719013676
Energy: 1.0897846018261137
Energy: 1.0947516326954498
Energy: 1.0430671612314293
Energy: 1.0491433116395756
Energy: 1.1233789525806706
Energy: 1.0425436460797586
Energy: 1.0739055244392202
Energy: 1.0864457008879962
Energy: 1.1869923866018515
Energy: 0.9990537771487356
Energy: 1.0598490613934282
Energy: 1.151520724322876
Energy: 1.0244742731777057
Energy: 1.0600566476299682
Energy: 1.0969925389308204
Energy: 1.0804936232875564
Energy: 1.072544982911357
Energy: 1.0698130961730619
Energy: 1.0666244922302985
Energy: 1.0717728838491254
Energy: 1.0601432319585062
Energy: 1.029461369480008
Energy: 1.0064388427590387
Energy: 1.036181883770096
Energy: 1.0582885434250686
Energy: 1.006206073812303
Energy: 1.0530589717631083
Energy: 1.0334065284314078
Energy: 1.0182167240103024
Energy: 1.0182020762262887
Energy: 1.06928772607857
Energy: 1.039321946876889
Energy: 1.0423735601023094
Energy: 1.0918316348811092
Energy: 1.0357691302541996
Energy: 1.0557829801829077
Energy: 1.0494910758145997
Energy: 1.0893844483265513
Energy: 1.0676150300858893
Energy: 1.0324660158724972
Energy: 1.076581960533394
Energy: 1.0768799437224088
Energy: 1.018172866335677
Energy: 1.0401281366836876
Energy: 1.0713480496740342
Energy: 1.0552075933093705
Energy: 1.0413009576423116
Energy: 1.06647489753183
Energy: 1.0383820876755179
Energy: 1.044921296563302
Energy: 0.9762128426743879
Energy: 1.0638285301353902
Energy: 1.0282144431203368
Energy: 0.9684740450920402
Energy: 1.0833889071706915
Energy: 0.9939497988261923
Energy: 1.0791879091507175
Energy: 1.027994235484882
Energy: 1.066171847944256
Energy: 1.0399061186889718
Energy: 1.0650242241713133
Energy: 1.051293880896863
Energy: 1.030330058070773
Energy: 1.0661867467437636
Energy: 1.0582968534127675
Energy: 1.0666052823789993
Energy: 1.025723958413998
Energy: 1.056816715553117
Energy: 1.049545801077032
Energy: 1.0436748606133843
Energy: 1.029151624303829
Energy: 1.0644838683737405
Energy: 0.9668851908100053
Energy: 1.0273834037764682
Energy: 1.0818606924629988
Energy: 0.9971938432612021
Energy: 1.0446331280323407
Energy: 1.0476888535580413
Energy: 1.0917484354837377
Energy: 1.0221197408251472
Energy: 1.0409929926165549
Energy: 1.0730393253189883
Energy: 1.0417607294672666
Energy: 1.0550409486628896
Energy: 1.0596965137044152
Energy: 1.0721803805908927
Energy: 1.0346535949360967
Energy: 1.06245992683839
Energy: 1.0725984106645534
Energy: 1.0376831445413044
Energy: 1.0539028795597134
Energy: 1.0667671931063434
Energy: 1.038738582863672
Energy: 1.05214260678383
Energy: 1.0470644088254846
Energy: 1.0461371031401467
Energy: 1.054885753368179
Energy: 1.0462730733171441
Energy: 1.0328171851339927
Energy: 1.0463620068754165
Energy: 0.9956971971817565
Energy: 1.0458200023919708
Energy: 1.0387300352423268
Energy: 1.0082901305275667
Energy: 1.0575150464416205
Energy: 1.062419194492097
Energy: 1.074259002764745
Energy: 1.064420924572389
Energy: 1.0703001913858357
Energy: 1.0698511386401608
Energy: 1.0801272757960814
Energy: 1.0674693407442661
Energy: 1.0638218519676463
Energy: 1.0331034193342863
Energy: 1.1256659827437163
Energy: 1.0596583043325616
Energy: 1.0147159899705367
Energy: 1.1394829032215523
Energy: 1.0834080070079575
Energy: 1.042642377519336
Energy: 1.0124910240147333
Energy: 1.1054330570870678
Energy: 1.053218332701936
Energy: 1.0142630015552014
Energy: 1.096850744476232
Energy: 1.0408400056693206
Energy: 1.075557504238709
Energy: 1.054756573053716
Energy: 1.0826364311739711
Energy: 1.0736257001346372
Energy: 1.0515878261110567
Energy: 1.090443379094588
Energy: 1.0846895466528843
Energy: 1.1140982014674619
Energy: 1.0897515257357022
Energy: 1.0582681310812438
Energy: 1.0922583782541535
Energy: 1.104386591860436
Energy: 1.0863863424546432
Energy: 1.0772140893879656
Energy: 1.0892842219676753
Energy: 1.105814629595003
Energy: 1.0818078567218876
Energy: 1.1139593649987074
Energy: 1.1069666759306491
Energy: 1.0758156763121405
Energy: 1.1059810206784062
Energy: 1.1172062397718134
Energy: 1.143379414136829
Energy: 1.0808740319573589
Energy: 1.092482821848388
Energy: 1.1452298127829048
Energy: 1.0712245278265569
Energy: 1.0820640772271568
Energy: 1.1427213277819923
Energy: 1.1389526728594956
Energy: 1.1265714226760648
Energy: 1.0948562230633376
Energy: 1.1114008283355377
Energy: 1.1250617466025024
Energy: 1.1280230885306386
Energy: 1.1125972868124587
Energy: 1.1098063736415595
Energy: 1.109016475470095
Energy: 1.0800903959368138
Energy: 1.1608130286151315
Energy: 1.1280517472527418
Energy: 1.1151784713484858
Energy: 1.1446933713722904
Energy: 1.1280893971657295
Energy: 1.1521847895901478
Energy: 1.1616765659869697
Energy: 1.1164236631318871
Energy: 1.1251354521149837
Energy: 1.1104477963804897
Energy: 1.174582366499198
Energy: 1.1411109956252627
Energy: 1.204195775814056
Energy: 1.1589566114509817
Energy: 1.1097197360121627
Energy: 1.1563262688989362
Energy: 1.1637383961910885
Energy: 1.2202400832334197
Energy: 1.2757370290697647
Energy: 1.314943481853945
Energy: 1.150147693267148
Energy: 1.1546055389548695
Energy: 1.1206198738667696
Energy: 1.2332135959719965
Energy: 1.1614610581360418
Energy: 1.1570240462162997
Energy: 1.132267858944124
Energy: 1.2087929777280715
Energy: 1.159176317861696
Energy: 1.1132212481052637
Energy: 1.2088527135187346
Energy: 1.217169553747282
Energy: 1.1490144317496935
Energy: 1.2233250857963043
Energy: 1.2398299534802342
Energy: 1.1330705704433397
Energy: 1.1329632475550953
Energy: 1.2283736215275172
Energy: 1.2463190521566796
Energy: 1.232508082841926
Energy: 1.1846327523070652
Energy: 1.2679691303128804
Energy: 1.085179700556264
Energy: 1.1798817079369277
Energy: 1.246620559858692
Energy: 1.2098391076773711
Energy: 1.1312049510480253
Energy: 1.1842315960305412
Energy: 1.2378852496988038
Energy: 1.1353713955150047
Energy: 1.158562696909601
Energy: 1.195952725045943
Energy: 1.2302696947388063
Energy: 1.160085126223886
Energy: 1.1521340673194926
Energy: 1.2336841386519029
Energy: 1.1640202238216701
Energy: 1.1559895559068007
Energy: 1.245090785115624
Energy: 1.2564243645782263
Energy: 1.2632125479400913
Energy: 1.084975621306952
Energy: 1.1701249937666565
Energy: 1.1930250560613744
Energy: 1.1206084790973332
Energy: 1.263082235507134

minimum gb energy = 0.9668851908100053 eV
minimum distance =  2.26259287383448 Angstroms
sigma value = 365


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

Energy: 1.294332543433122
Energy: 1.2581891638698801
Energy: 1.2796657237096078
Energy: 1.2770726033229662
Energy: 1.276518399210118
Energy: 1.2783711728974505
Energy: 1.2785925948893746
Energy: 1.2257528223029048
Energy: 0.3738621079860059
Energy: 0.37325768780762136
Energy: 0.37367028668161645
Energy: 0.3736482937080353
Energy: 0.37365543515371186
Energy: 0.3737195247426181
Energy: 0.3858948922492284
Energy: 0.37378682771199745
Energy: 0.3737113367683352
Energy: 0.37339189227146186
Energy: 0.3738783592951919
Energy: 0.3736728143583938
Energy: 0.37373797867093106
Energy: 1.2271721347818956
Energy: 1.2478422187908564
Energy: 1.2584592219292272
Energy: 1.2576825619147098
Energy: 1.2578476870203723
Energy: 1.2584888588618799
Energy: 1.2955766916107654
Energy: 1.2261603319837622
Energy: 1.1787601215094887
Energy: 1.1761434605235677
Energy: 1.1763822403932622
Energy: 1.2607828961840408
Energy: 1.1811425435246015
Energy: 1.1992140553270174
Energy: 0.38629651277110444
Energy: 0.3738509378705973
Energy: 0.37355371207600024
Energy: 0.3735396352843779
Energy: 0.37341655984044186
Energy: 0.37368421469620283
Energy: 0.3730578994464955
Energy: 1.2279555240795295
Energy: 1.2517293437362529
Energy: 1.2580492172891666
Energy: 1.2576006204776544
Energy: 1.2585189818914266
Energy: 1.2935915541490957
Energy: 1.191160955614037
Energy: 1.2293581708647243
Energy: 1.1775096702603114
Energy: 1.2935244056151687
Energy: 1.25849098598607
Energy: 1.2583750569201622
Energy: 1.2585661034871145
Energy: 1.2468843399043175
Energy: 0.38622462468494784
Energy: 0.3734546289922931
Energy: 0.3734386516674301
Energy: 0.37313672428453437
Energy: 0.37352482194084297
Energy: 0.3736143710641364
Energy: 0.3737764715884117
Energy: 1.2401065456038525
Energy: 1.185444172761057
Energy: 1.1861080899120358
Energy: 1.2498341699648692
Energy: 1.176249980413896
Energy: 1.1827629419624694
Energy: 1.1797617329620238
Energy: 1.2261902193345324
Energy: 1.2509923014342403
Energy: 1.2581545956943827
Energy: 1.257778002896919
Energy: 1.257316856300132
Energy: 1.25753826789409
Energy: 1.2583861909277971
Energy: 0.38641978687649414
Energy: 0.3734196371285128
Energy: 0.3733317048279063
Energy: 0.3735726088240448
Energy: 0.3741223636770142
Energy: 0.3735435663196377
Energy: 0.37367535163665533
Energy: 0.38668111751157225
Energy: 0.3739477044112073
Energy: 0.37329244222423397
Energy: 0.37333753966306726
Energy: 0.3738230838683898
Energy: 0.3734330680803057
Energy: 0.37337707513490637
Energy: 1.2251518124568728
Energy: 1.2476617331636686
Energy: 1.2581503267009668
Energy: 1.2592938368428923
Energy: 1.2592612338947065
Energy: 1.2594310222000267
Energy: 1.259208040710446
Energy: 1.2258268183090755
Energy: 1.1853166780679791
Energy: 1.177405477413773
Energy: 0.3736148360568928
Energy: 0.3733755405055374
Energy: 0.37337162950552744
Energy: 1.1764101477600837
Energy: 0.3867239074455308
Energy: 0.37403812504412964
Energy: 0.3733534813083835
Energy: 0.3730828524170478
Energy: 0.37391511321385523
Energy: 0.37345994151890566
Energy: 0.3734034864965038
Energy: 1.2434568951560898
Energy: 1.2470823246810292
Energy: 1.2584415645835394
Energy: 1.2569737682793722
Energy: 1.2583937969125971
Energy: 1.258707531686954
Energy: 1.2955903060737664
Energy: 1.2266841490812717
Energy: 1.1810837386274282
Energy: 1.1789313127554315
Energy: 1.2581518804698155
Energy: 1.2589126694223887
Energy: 1.2498223710771867
Energy: 1.1766919960798476
Energy: 0.3866308750817628
Energy: 0.37377817629516785
Energy: 0.3734811854440967
Energy: 0.37407657222925605
Energy: 0.8140742028082716
Energy: 0.3740183948253977
Energy: 0.3732306772851044
Energy: 1.2270389352201518
Energy: 1.1791073774943999
Energy: 1.2475164943028185
Energy: 1.2584305457869438
Energy: 1.258512158074336
Energy: 1.293453601978795
Energy: 1.1801858507935177

minimum gb energy = 0.3730578994464955 eV
minimum distance =  2.3509849427412 Angstroms
sigma value = 23