Model name: model_name=Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001
a1: a1=[1, 1, -1]
a2: a2=[-1, 1, 0]
a3: a3=[1, 1, 2]
Species: species=Fe
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.8553245961666107
cohesive_energy=4.122759350632683
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=120.0
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: 0.014458949889851603
Energy: 0.015080333832112797
Energy: 0.014736462734734659
Energy: 1.507097545414849
Energy: 0.014736462734497692
Energy: 0.015080333832112797
Energy: 0.014458949890062238
Energy: 0.015080333832797367
Energy: 0.014736462734497692
Energy: 1.507097545414849
Energy: 0.6736952516233677
Energy: 0.015532833184744143
Energy: 0.01681944612392579
Energy: 0.6633627090271218
Energy: 0.016819446124399725
Energy: 0.015532833185218075
Energy: 0.6736952516233677
Energy: 0.015532833184981108
Energy: 0.016819446124399725
Energy: 0.6633627090262002
Energy: 0.014458949889851603
Energy: 0.015080333832560399
Energy: 0.014736462734971626
Energy: 1.507097545415086
Energy: 0.014736462734497692
Energy: 0.015080333832323432
Energy: 0.014458949890062238
Energy: 0.015080333832797367
Energy: 0.014736462734734659
Energy: 2.0949180730025256
Energy: 0.6736952516238417
Energy: 0.015532833185218075
Energy: 0.016819446124162758
Energy: 0.6633627090271218
Energy: 0.016819446124399725
Energy: 0.015532833185218075
Energy: 0.6736952516233677
Energy: 0.015532833185455043
Energy: 0.016819446124399725
Energy: 0.6633627090271218
Energy: 0.014458949889851603
Energy: 0.015080333832323432
Energy: 0.014736462734497692
Energy: 1.5070975454152966
Energy: 0.014736462734050092
Energy: 0.015080333832560399
Energy: 0.014458949890062238
Energy: 0.015080333832323432
Energy: 0.014736462734497692
Energy: 1.8326394242495323
Energy: 0.6736952516238417
Energy: 0.015532833185218075
Energy: 0.016819446124162758
Energy: 0.6633627090271218
Energy: 0.016819446124399725
Energy: 0.015532833184981108
Energy: 0.6736952516236048
Energy: 0.015532833185218075
Energy: 0.016819446124399725
Energy: 0.6633627090273586
Energy: 0.014458949889851603
Energy: 0.015080333832560399
Energy: 0.014736462734734659
Energy: 2.094918073002763
Energy: 0.014736462734260726
Energy: 0.015080333832323432
Energy: 0.014458949890062238
Energy: 0.015080333832560399
Energy: 0.014736462734497692
Energy: 1.8326394242719917

minimum gb energy = 0.014458949889851603 eV
minimum distance =  2.23976762704584 Angstroms
sigma value = 3


========================================
theta = 23.07391806563098
========================================

Energy: 1.4662192006597659
Energy: 1.3465964750051818
Energy: 1.4249183818519928
Energy: 1.4498930615776464
Energy: 1.4185616270325194
Energy: 1.3501527612443902
Energy: 1.4662192006597659
Energy: 1.3465964749847503
Energy: 1.4249183818519928
Energy: 1.4498930615770789
Energy: 1.388748785994532
Energy: 1.2829072156578298
Energy: 1.3970572872570877
Energy: 1.497532240253766
Energy: 1.317204956384898
Energy: 1.2870394394398619
Energy: 1.388748785995667
Energy: 1.2829072156356953
Energy: 1.3970572872570877
Energy: 1.497532240253766
Energy: 1.341639693724778
Energy: 1.2950573656958646
Energy: 1.3082139710714817
Energy: 1.3126981051156594
Energy: 1.411669749906038
Energy: 1.2617486357221577
Energy: 1.341639693724778
Energy: 1.2950573656850812
Energy: 1.3082139710720495
Energy: 1.3126981051156594
Energy: 1.4050719611003444
Energy: 1.2793955827146635
Energy: 1.2631635928580593
Energy: 1.3025881908119936
Energy: 1.2613449670343304
Energy: 1.3151954856939339
Energy: 1.4050719610997768
Energy: 1.2793955827146635
Energy: 1.263163592858627
Energy: 1.3025881908119936
Energy: 1.28877731817577
Energy: 1.288914367712142
Energy: 1.2897720598775404
Energy: 1.2790058509143605
Energy: 1.3610114174505972
Energy: 1.2691040107383236
Energy: 1.2887773181752027
Energy: 1.2889143677115744
Energy: 1.289772059880378
Energy: 1.2790058509143605
Energy: 1.4787505527487292
Energy: 1.308676698338197
Energy: 1.2894706316185376
Energy: 1.2639253624883489
Energy: 1.3096653852944558
Energy: 1.2957248974087323
Energy: 1.4787505527498641
Energy: 1.3086766983387645
Energy: 1.2894706316179703
Energy: 1.263925362489484
Energy: 1.281115035110225
Energy: 1.2639771336164252
Energy: 1.3825493468182448
Energy: 1.300851492714845
Energy: 1.2799352955309493
Energy: 1.3952951287994293
Energy: 1.281115035110792
Energy: 1.2639771336169925
Energy: 1.3825493468182448
Energy: 1.3008514927154127
Energy: 1.3672459194065454
Energy: 1.412677555963399
Energy: 1.2676942740779167
Energy: 1.2847883314852497
Energy: 1.3040617410195587
Energy: 1.3564377223027144
Energy: 1.3672459194048427
Energy: 1.4126775559066957
Energy: 1.2676942740103783
Energy: 1.284788331486952
Energy: 1.341448523186449
Energy: 1.3974042344831328
Energy: 1.3311358297718308
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Energy: 1.341448523186449
Energy: 1.3974042344825657
Energy: 1.3311358297706957
Energy: 1.4330830824074081
Energy: 1.3488675359379123
Energy: 1.3835496858101564
Energy: 1.320327867467906
Energy: 1.478453186861521
Energy: 1.42309947398324
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Energy: 1.3488675359390474
Energy: 1.383549685809021
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Energy: 1.478453186862656
Energy: 1.3677959745766535
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Energy: 1.407517485385224
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Energy: 1.2837293310956077
Energy: 1.2340751064592952
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Energy: 1.407517485384089
Energy: 1.269479889391824
Energy: 1.2893052204149242
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Energy: 1.2792859848432065
Energy: 1.2796870386675645
Energy: 1.3335191266981188
Energy: 1.2943490896177723
Energy: 1.2695623838676202
Energy: 1.3515212213037218
Energy: 1.2988479146968361
Energy: 1.2796870386658619
Energy: 1.3335191266981188
Energy: 1.2943490896177723
Energy: 1.2695623838676202
Energy: 1.4078608765424083
Energy: 1.3024011042374597
Energy: 1.234503726759032
Energy: 1.2997268509480917
Energy: 1.3027019230361145
Energy: 1.3752364730480868
Energy: 1.4078608765429756
Energy: 1.3024011042363246
Energy: 1.2345037267607346
Energy: 1.2997268509480917
Energy: 1.3010533716734718
Energy: 1.338324473922841
Energy: 1.3164258055005882
Energy: 1.3676337939053158
Energy: 1.3402129341935163
Energy: 1.291785081434189
Energy: 1.3010533716734718
Energy: 1.3383244739222735
Energy: 1.3164258055005882
Energy: 1.3676337939053158
Energy: 1.4757674603337145
Energy: 1.3199087374910776
Energy: 1.3858227674228
Energy: 1.3452634775211043
Energy: 1.4321308665725476
Energy: 1.4228604499374302
Energy: 1.475767460333147
Energy: 1.3199087374939154
Energy: 1.3858227674222328
Energy: 1.3452634775194015
Energy: 1.4278657746555532
Energy: 1.3304046429013368
Energy: 1.3991813807771551
Energy: 1.3412760184747199
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Energy: 1.3262560868403457
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Energy: 1.3304046429047418
Energy: 1.3991813807771551
Energy: 1.3412760184747199
Energy: 1.2843166353722122
Energy: 1.2676942741085127
Energy: 1.4131167548617383
Energy: 1.3671227109335193
Energy: 1.3561113193768695
Energy: 1.3040657977230965
Energy: 1.2843166353716449
Energy: 1.267694273988244
Energy: 1.4131167548838728
Energy: 1.3671227109329516
Energy: 1.301136885792884
Energy: 1.3824959090839775
Energy: 1.2913268198794559
Energy: 1.2807584631206648
Energy: 1.3952145751657488
Energy: 1.280025230458375
Energy: 1.301136885794019
Energy: 1.3824959090834101
Energy: 1.2913268198788883
Energy: 1.28075846311953
Energy: 1.2631092087175453
Energy: 1.2898877704051934
Energy: 1.3091103694335622
Energy: 1.4787505527464588
Energy: 1.2954489398783091
Energy: 1.309454783918419
Energy: 1.2631092087226534
Energy: 1.2898877704046257
Energy: 1.3091103694335622
Energy: 1.4787505527470264
Energy: 1.278913739629647
Energy: 1.2892729073990008
Energy: 1.2893332548000611
Energy: 1.2892084903118468
Energy: 1.2691040106980278
Energy: 1.3610314178693783
Energy: 1.278913739629647
Energy: 1.2892729073990008
Energy: 1.2893332548011964
Energy: 1.2892084903118468
Energy: 1.3022540367010293
Energy: 1.2636282568204882
Energy: 1.2791342112734203
Energy: 1.405080285517677
Energy: 1.3149366384503731
Energy: 1.2626237480098923
Energy: 1.3022540367004618
Energy: 1.2636282568199209
Energy: 1.2791342112728528
Energy: 1.405080285517677
Energy: 1.312698105123605
Energy: 1.2825351616406018
Energy: 1.295970302617009
Energy: 1.342459524620772
Energy: 1.263068384111203
Energy: 1.4125039198820069
Energy: 1.3126981051230373
Energy: 1.282535161641169
Energy: 1.2959703026175764
Energy: 1.3424595246190694
Energy: 1.4975854692026684
Energy: 1.400231240416801
Energy: 1.2824941205212124
Energy: 1.3715415768870958
Energy: 1.288094383811306
Energy: 1.317176762665056
Energy: 1.4975854692026684
Energy: 1.4002312404173687
Energy: 1.282494120563159
Energy: 1.3715415768865282
Energy: 1.4498930615776464
Energy: 1.4185616270302492
Energy: 1.350152761240985
Energy: 1.4662192006614685
Energy: 1.3465964749892905
Energy: 1.424918381850342
Energy: 1.4498930615770789
Energy: 1.4185616270296817
Energy: 1.3501527612353095
Energy: 1.4662192006603334
Energy: 1.4975322402543336
Energy: 1.317204956384898
Energy: 1.2870394394392946
Energy: 1.3887487859939645
Energy: 1.2829072156629377
Energy: 1.3970572872587903
Energy: 1.4975322402543336
Energy: 1.317204956384898
Energy: 1.2870394394392946
Energy: 1.388748785995667
Energy: 1.3126981051156594
Energy: 1.411669749906038
Energy: 1.2617486357255632
Energy: 1.3416396937236432
Energy: 1.295057365683379
Energy: 1.3082139710731846
Energy: 1.3126981051156594
Energy: 1.4116697499032003
Energy: 1.2617486357198875
Energy: 1.3416396937236432
Energy: 1.3025881908136963
Energy: 1.2613449670320602
Energy: 1.3151954856933663
Energy: 1.4050719610997768
Energy: 1.2793955827146635
Energy: 1.2631635928574918
Energy: 1.3025881908119936
Energy: 1.2613449670320602
Energy: 1.3151954856939339
Energy: 1.4050719610997768

minimum gb energy = 1.2340751064592952 eV
minimum distance =  2.21525583004928 Angstroms
sigma value = 75


========================================
theta = 34.04773236999154
========================================

Energy: 1.5965012606276516
Energy: 1.493273776192471
Energy: 1.4519644311845845
Energy: 1.529782672552304
Energy: 1.4376299111954711
Energy: 1.5425931942462228
Energy: 1.5965012606284823
Energy: 1.4932737761933017
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Energy: 1.4299095218944613
Energy: 1.3930014553001562
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Energy: 1.4175102304855833
Energy: 1.5147593470236298
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Energy: 1.334905107964733
Energy: 1.3475269063887017
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Energy: 1.3250157869027412
Energy: 1.3511245035079904
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Energy: 1.3250278891755074
Energy: 1.4096009131483194
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Energy: 1.3250157869024644
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Energy: 1.3377527640968987
Energy: 1.3152151749903027
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Energy: 1.4282254087150805
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Energy: 1.4818653932502661
Energy: 1.373597032182184
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Energy: 1.4799409114499098
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Energy: 1.366033021730031
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Energy: 1.3267167497085022
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Energy: 1.3149759786761746
Energy: 1.4323444632975697
Energy: 1.34849395852893
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Energy: 1.421359961472033
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Energy: 1.39150539055706
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Energy: 1.4247157889666582
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Energy: 1.4676995033474722
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Energy: 1.41805345641912
Energy: 1.587027843576021
Energy: 1.4447533385327092
Energy: 1.3967215701257818
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minimum gb energy = 1.3140560461523676 eV
minimum distance =  2.21382402704223 Angstroms
sigma value = 105


========================================
theta = 38.572650822227786
========================================

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Energy: 1.3250461573624488
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Energy: 1.3677655486291462
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Energy: 1.3247407386297743
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Energy: 1.4289604500853594
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Energy: 1.3257625695167774
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Energy: 1.3128531060052813
Energy: 1.5214853050429873
Energy: 1.3548871063678198
Energy: 1.346449222723106
Energy: 1.3581739162870463
Energy: 1.3847922893528786
Energy: 1.3329901748984896
Energy: 1.5214853050426749
Energy: 1.3548871063768515
Energy: 1.3464492227227933
Energy: 1.3581739162873587
Energy: 1.4226667622302844
Energy: 1.3550926279984354
Energy: 1.5176671922711815
Energy: 1.4415559678128445
Energy: 1.4127567823968048
Energy: 1.4129453278807453
Energy: 1.4226667622302844
Energy: 1.3550926281683378
Energy: 1.517667192271494
Energy: 1.4415559678134695
Energy: 1.4172607344019474
Energy: 1.331910877091959
Energy: 1.3805015001432865
Energy: 1.3239659695876007
Energy: 1.4231706285397376
Energy: 1.3615368586291035
Energy: 1.4172607344019474
Energy: 1.3319108770916466
Energy: 1.3805015001435987
Energy: 1.3239659695882253
Energy: 1.3290242349323333
Energy: 1.3323703674622052
Energy: 1.3748512793050494
Energy: 1.3130772201568919
Energy: 1.5375365179661256
Energy: 1.3091076135994617
Energy: 1.3290242349320207
Energy: 1.33237036746283
Energy: 1.3748512793059582
Energy: 1.3130772201568919
Energy: 1.3250886685310457
Energy: 1.4085715173140607
Energy: 1.3468592154309424
Energy: 1.3576979350156817
Energy: 1.4157989053576103
Energy: 1.3255720168542557
Energy: 1.3250886685313579
Energy: 1.4085715173140607
Energy: 1.3468592154312546
Energy: 1.3576979350153697
Energy: 1.5022356518587625
Energy: 1.4034053260825055
Energy: 1.3436420044381352
Energy: 1.3664344158660364
Energy: 1.3536519239482656
Energy: 1.5045284035173279
Energy: 1.50223565185845
Energy: 1.4034053260815682
Energy: 1.3436420044381352
Energy: 1.366434415866349

minimum gb energy = 1.2856896479709856 eV
minimum distance =  2.23191938836677 Angstroms
sigma value = 165


========================================
theta = 44.41530859719298
========================================

Energy: 1.3635593272430142
Energy: 1.6005863004234222
Energy: 1.320577002395573
Energy: 1.572836572566696
Energy: 1.3204428681903877
Energy: 1.600567478322786
Energy: 1.363559327244087
Energy: 1.6005863004234222
Energy: 1.3205770023945
Energy: 1.5728365725687925
Energy: 1.3172683894200696
Energy: 1.3247311843211753
Energy: 1.324543283778073
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Energy: 1.258813270415788
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Energy: 1.324543283778073
Energy: 1.3695700178806731
Energy: 1.2619918139394122
Energy: 1.4532066262453072
Energy: 1.3532033291245795
Energy: 1.2596513936587481
Energy: 1.336993365384704
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Energy: 1.2963365714899817
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Energy: 1.2823998210571181
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Energy: 1.242397530796901
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Energy: 1.3155511327911975
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Energy: 1.359408348151866
Energy: 1.3603002289590653
Energy: 1.3091429028535906
Energy: 1.3185140495830123
Energy: 1.3244569438066809
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Energy: 1.3603002289590653
Energy: 1.3091429028493005
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Energy: 1.3580802305236923
Energy: 1.2899663746592693
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Energy: 1.2602525065263446
Energy: 1.3580802305236923
Energy: 1.2899663746635595
Energy: 1.3437811068688907
Energy: 1.4528984408228585
Energy: 1.257647364465308
Energy: 1.394507474246542
Energy: 1.3366660190868973
Energy: 1.2967246064936528
Energy: 1.2385666277977663
Energy: 1.2581583964067535
Energy: 1.257647364465308
Energy: 1.394507474246542
Energy: 1.3366660190868973
Energy: 1.2967246064936528
Energy: 1.2591699686897857
Energy: 1.3532033291256522
Energy: 1.4532769241931887
Energy: 1.2619984781721085
Energy: 1.386958793556937
Energy: 1.333841917810106
Energy: 1.2591699686897857
Energy: 1.3532033291245795
Energy: 1.4532769241931887
Energy: 1.261998478173181
Energy: 1.368660563197512
Energy: 1.3245331354834973
Energy: 1.3245930952356402
Energy: 1.3173705289688098
Energy: 1.2587449640366124
Energy: 1.2385109798886638
Energy: 1.3686605631964393
Energy: 1.3245331354845697
Energy: 1.3245930952635268
Energy: 1.3173705289698336
Energy: 1.3954059431565664
Energy: 1.3204428681893148
Energy: 1.600567478322786
Energy: 1.3635593272387485
Energy: 1.6005863004234222
Energy: 1.320577002395573
Energy: 1.3954059432766446
Energy: 1.3204428681893148
Energy: 1.600567478322786
Energy: 1.3635593272366033

minimum gb energy = 1.2385109798886638 eV
minimum distance =  2.21341043003214 Angstroms
sigma value = 41


========================================
theta = 52.20027756457278
========================================

Energy: 1.3780439860015996
Energy: 1.2411286214130366
Energy: 1.1646566261685203
Energy: 1.6325048843750818
Energy: 1.1654764342054829
Energy: 1.2430656840682226
Energy: 1.3780439859924443
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Energy: 1.2977237667398762
Energy: 1.25915957596449
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Energy: 1.3284327449962536
Energy: 1.1642737943081098
Energy: 1.297723766740292
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Energy: 1.3055687597208976
Energy: 1.1632949972660216
Energy: 1.2604226071909674
Energy: 1.1918584266590821
Energy: 1.149443125987219
Energy: 1.1713592080367765
Energy: 1.3055687597213137
Energy: 1.1632949972664377
Energy: 1.260422607192216
Energy: 1.2191935455118206
Energy: 1.2285010155490166
Energy: 1.3085606819409619
Energy: 1.1404416607069738
Energy: 1.1564776390202505
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Energy: 1.2191935455122365
Energy: 1.228501015549849
Energy: 1.3085606819409619
Energy: 1.1404416607082222
Energy: 1.2442333453506043
Energy: 1.213442692253624
Energy: 1.2593270139054498
Energy: 1.1809273724162985
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Energy: 1.1646965317019198
Energy: 1.2442333453481074
Energy: 1.2134426922548722
Energy: 1.2593270139062818
Energy: 1.1809273724158824
Energy: 1.2319814469946482
Energy: 1.216876570198527
Energy: 1.3280898713520093
Energy: 1.1641079319888847
Energy: 1.3606232092157322
Energy: 1.164409336180182
Energy: 1.2319814469942323
Energy: 1.216876570201818
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Energy: 1.1641079319888847
Energy: 1.1584299237826623
Energy: 1.2136886280016155
Energy: 1.2508823400738875
Energy: 1.1636024161451533
Energy: 1.2583512039632336
Energy: 1.1835655417000102
Energy: 1.1584299237826623
Energy: 1.2136886280016155
Energy: 1.2508823400747198
Energy: 1.1636024161447374
Energy: 1.3124538532240755
Energy: 1.2289833243390293
Energy: 1.22797743339702
Energy: 1.3140910751387034
Energy: 1.1545786491492025
Energy: 1.1537071042803637
Energy: 1.3124538532240755
Energy: 1.2289833243390293
Energy: 1.2279774333974363
Energy: 1.3140910751391195
Energy: 1.1634556484848804
Energy: 1.3169624714487114
Energy: 1.213571889371152
Energy: 1.1540119877682964
Energy: 1.18314106529383
Energy: 1.2819194808174168
Energy: 1.1634556484848804
Energy: 1.316962471448295
Energy: 1.213571889371152
Energy: 1.1540119877687125
Energy: 1.1635251353814835
Energy: 1.352011546296552
Energy: 1.2145244627353138
Energy: 1.2306850864434875
Energy: 1.164764213138021
Energy: 1.3588987890420663
Energy: 1.1635251353810672
Energy: 1.3520115462969682
Energy: 1.2145244627444312
Energy: 1.23068508644432
Energy: 1.1797173842411377
Energy: 1.2621190061055203
Energy: 1.2133314708076088
Energy: 1.2505397552812936
Energy: 1.1634719435795595
Energy: 1.2606520391120393
Energy: 1.1797173842411377
Energy: 1.2621190061059364
Energy: 1.2133314708071925
Energy: 1.2505397552808775
Energy: 1.1570460631432515
Energy: 1.3165190857777265
Energy: 1.237432983600161
Energy: 1.219557152119666
Energy: 1.3140467531950062
Energy: 1.15645373256872
Energy: 1.1570460631428352
Energy: 1.3165190857781426
Energy: 1.2374329835997449
Energy: 1.219557152119666
Energy: 1.2864008422278317
Energy: 1.1635614629658737
Energy: 1.3129295833401966
Energy: 1.1864655328849285
Energy: 1.1605523695907156
Energy: 1.191046453037504
Energy: 1.2864008422286641
Energy: 1.1635614629654571
Energy: 1.3129295833401966
Energy: 1.1864655328853448
Energy: 1.3130602125344266
Energy: 1.1639389865984926
Energy: 1.3823541048475791
Energy: 1.2196538036996214
Energy: 1.230335151768748
Energy: 1.2582139306474722
Energy: 1.3130602125340103
Energy: 1.1639389865989085
Energy: 1.3823541048479955
Energy: 1.2196538036547153
Energy: 1.2620340098007914
Energy: 1.1816382631791311
Energy: 1.2667421827316094
Energy: 1.2133626621402076
Energy: 1.2511361118557702
Energy: 1.1670574717224211
Energy: 1.2620340098007914
Energy: 1.1816382631799631
Energy: 1.2667421827316094
Energy: 1.2133626621397915

minimum gb energy = 1.1404416607069738 eV
minimum distance =  2.26811216290382 Angstroms
sigma value = 185


========================================
theta = 62.96430821058772
========================================

Energy: 1.374534837724359
Energy: 1.1371167060550378
Energy: 1.3935942221022906
Energy: 1.5977361768944938
Energy: 1.3937043179696413
Energy: 1.137255509511316
Energy: 1.374534837724359
Energy: 1.1371167060550378
Energy: 1.3935942221017965
Energy: 1.5977361768949878
Energy: 1.4199935190615185
Energy: 1.1385938211868476
Energy: 1.1144063049668147
Energy: 1.1361873910567104
Energy: 1.135894211044219
Energy: 1.2355361883490603
Energy: 1.4199935190625066
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Energy: 1.1144063049663206
Energy: 1.1361873910557225
Energy: 1.709439893289027
Energy: 1.1359212850681208
Energy: 1.4537399062173744
Energy: 1.3929928888174135
Energy: 1.1373775477824024
Energy: 1.1364801941189666
Energy: 1.709439893289521
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Energy: 1.4537399062163867
Energy: 1.3929928888164256
Energy: 1.472556371798607
Energy: 1.1371508436768407
Energy: 1.1363356259218964
Energy: 1.1150549605550328
Energy: 1.1151058226201271
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Energy: 1.472556371799101
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Energy: 1.1363356259223905
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Energy: 1.6871915129838746
Energy: 1.1144821339666569
Energy: 1.1378396989829611
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Energy: 1.4250340222820266
Energy: 1.370657306776083
Energy: 1.6871915129833805
Energy: 1.114482133967645
Energy: 1.1378396989819732
Energy: 1.421520359758705
Energy: 1.1386415065585784
Energy: 1.3045272309843923
Energy: 1.2352864805883368
Energy: 1.1364698666533504
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Energy: 1.2811449573151212
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Energy: 1.304527230993733
Energy: 1.2352864805898187
Energy: 1.1364698666538444
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Energy: 1.2352864805868549
Energy: 1.3049203838016312
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Energy: 1.280376890504335
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Energy: 1.1364618960776292
Energy: 1.2683210153955566
Energy: 1.3049203838016312
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Energy: 1.4219159457411288
Energy: 1.1378845131271853
Energy: 1.1145043058092996
Energy: 1.6874180690746012
Energy: 1.3708776728789331
Energy: 1.427589722764206
Energy: 1.4219159457421169
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Energy: 1.6874180690746012
Energy: 1.1150438401181146
Energy: 1.1360570112535273
Energy: 1.137452918655604
Energy: 1.470604304718296
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Energy: 1.1152213138879512
Energy: 1.1150438401186087
Energy: 1.1360570112540214
Energy: 1.137452918655604
Energy: 1.470604304718296
Energy: 1.392623321279649
Energy: 1.4537399062178686
Energy: 1.135905131416813
Energy: 1.7091675038724767
Energy: 1.1361338316358456
Energy: 1.1373297975078627
Energy: 1.3926233212791548
Energy: 1.4537399062178686
Energy: 1.1359051314163189
Energy: 1.7091675038724767
Energy: 1.1361856112179298
Energy: 1.1143814721805045
Energy: 1.138321240436746
Energy: 1.4197370341997808
Energy: 1.2355361883485665
Energy: 1.1359206330744487
Energy: 1.1361856112174358
Energy: 1.1143814721809986
Energy: 1.138321240436252
Energy: 1.419737034200769
Energy: 1.5977361768944938
Energy: 1.3937043179691473
Energy: 1.1372555095142798
Energy: 1.374534837724359
Energy: 1.1371167060550378
Energy: 1.3935942221017965
Energy: 1.5977361768944938
Energy: 1.3937043179691473
Energy: 1.1372555095137857
Energy: 1.374534837724359
Energy: 1.1361873910567104
Energy: 1.135894211044219
Energy: 1.2355361883490603
Energy: 1.4199935190615185
Energy: 1.1385938211873416
Energy: 1.1144063049658266
Energy: 1.1361873910562166
Energy: 1.135894211043725
Energy: 1.2355361883495544
Energy: 1.4199935190620123
Energy: 1.3929928888174135
Energy: 1.1373775477824024
Energy: 1.1364801941194607
Energy: 1.709439893290015
Energy: 1.1359212850681208
Energy: 1.4537399062173744
Energy: 1.3929928888164256
Energy: 1.1373775477824024
Energy: 1.1364801941194607
Energy: 1.709439893289027
Energy: 1.1150549605550328
Energy: 1.1151058226206212
Energy: 1.1149108909869192
Energy: 1.472556371798607
Energy: 1.1371508436768407
Energy: 1.1363356259218964
Energy: 1.1150549605550328
Energy: 1.1151058226201271
Energy: 1.1149108909834613
Energy: 1.472556371798113
Energy: 1.4215203597641388
Energy: 1.4250340222820266
Energy: 1.370657306776083
Energy: 1.6871915129833805
Energy: 1.114482133968139
Energy: 1.137839698982467
Energy: 1.421520359762657
Energy: 1.425034022281039
Energy: 1.3706573067750951
Energy: 1.6871915129848625
Energy: 1.1364698666533504
Energy: 1.1360021375290263
Energy: 1.2811449573106755
Energy: 1.1386415065551654
Energy: 1.304527230991757
Energy: 1.2352864805917947
Energy: 1.1364698666538444
Energy: 1.1360021375280385
Energy: 1.2811449573111693
Energy: 1.1651560893165036
Energy: 1.1391569133375665
Energy: 1.280376890502853
Energy: 1.136137712254577
Energy: 1.1364618960781232
Energy: 1.2352864805883368
Energy: 1.3049203838016312
Energy: 1.1391569133380606
Energy: 1.2803768905053228
Energy: 1.136137712258035
Energy: 1.1364618960786173
Energy: 1.6874180690741072
Energy: 1.370877672879427
Energy: 1.42758972276223
Energy: 1.4219159457445867
Energy: 1.1378845131271853
Energy: 1.1145043058092996
Energy: 1.6874180690750953
Energy: 1.3708776728789331
Energy: 1.4275897227627241
Energy: 1.4219159457421169
Energy: 1.4706043047187898
Energy: 1.1140642314360645
Energy: 1.1152213138879512
Energy: 1.1150438401186087
Energy: 1.1360570112535273
Energy: 1.137452918656098
Energy: 1.470604304719284
Energy: 1.1140642314345826
Energy: 1.1152213138879512
Energy: 1.1150438401186087
Energy: 1.7091675038724767
Energy: 1.1361338316358456
Energy: 1.1373297975073686
Energy: 1.3926233212801429
Energy: 1.4537399062178686
Energy: 1.135905131417307
Energy: 1.7091675038724767
Energy: 1.1361338316353515
Energy: 1.1373297975083119
Energy: 1.3926233212781671
Energy: 1.4197370341997808
Energy: 1.2355361883485665
Energy: 1.1359206330744487
Energy: 1.1361856112179298
Energy: 1.1143814721805045
Energy: 1.138321240436746
Energy: 1.4197370341997808
Energy: 1.2355361883500484
Energy: 1.1359206330744487
Energy: 1.1361856112179298
Energy: 1.374534837724359
Energy: 1.1371167060560257
Energy: 1.3935942221022906
Energy: 1.5977361768944938
Energy: 1.3937043179691473
Energy: 1.1372555095123038
Energy: 1.374534837724359
Energy: 1.1371167060560257
Energy: 1.3935942221022906
Energy: 1.5977361768944938
Energy: 1.4199935190625066
Energy: 1.1385938211873416
Energy: 1.1144063049663206
Energy: 1.1361873910557225
Energy: 1.135894211044219
Energy: 1.2355361883505422
Energy: 1.4199935190625066
Energy: 1.1385938211873416
Energy: 1.1144063049658266
Energy: 1.1361873910557225
Energy: 1.709439893290015
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Energy: 1.4537399062168805
Energy: 1.3929928888179075
Energy: 1.1373775477828965
Energy: 1.1364801941189666
Energy: 1.709439893289027
Energy: 1.1359212850671327
Energy: 1.4537399062163867
Energy: 1.3929928888164256
Energy: 1.472556371798607
Energy: 1.1371508436758528
Energy: 1.1363356259218964
Energy: 1.1150549605550328
Energy: 1.1151058226201271
Energy: 1.1149108909740757
Energy: 1.472556371798607
Energy: 1.1371508436758528
Energy: 1.1363356259218964
Energy: 1.1150549605550328
Energy: 1.6871915129833805
Energy: 1.1144821339671507
Energy: 1.137839698982467
Energy: 1.421520359758705
Energy: 1.425034022279557
Energy: 1.370657306776083
Energy: 1.6871915129833805
Energy: 1.1144821339661628
Energy: 1.1378396989829611
Energy: 1.4215203597552473
Energy: 1.1386415065580844
Energy: 1.304527230997191
Energy: 1.235286480587349
Energy: 1.1364698666538444
Energy: 1.1360021375285325
Energy: 1.2811449573151212
Energy: 1.1386415065585784
Energy: 1.304527230992251
Energy: 1.2352864805908068
Energy: 1.1364698666533504
Energy: 1.1364618960781232
Energy: 1.235286480585373
Energy: 1.3049203838036072
Energy: 1.1391569133370725
Energy: 1.2803768905063109
Energy: 1.136137712254083
Energy: 1.1364618960786173
Energy: 1.2683210153955566
Energy: 1.3049203838021253
Energy: 1.1391569133380606
Energy: 1.421915945743599
Energy: 1.1378845131271853
Energy: 1.1145043058107367
Energy: 1.6874180690746012
Energy: 1.3708776728789331
Energy: 1.4275897227612417
Energy: 1.4219159457440929
Energy: 1.1378845131271853
Energy: 1.1145043058092996
Energy: 1.6874180690741072
Energy: 1.1150438401186087
Energy: 1.1360570112540214
Energy: 1.137452918655604
Energy: 1.4706043047178021
Energy: 1.1140642314345826
Energy: 1.1152213138869633
Energy: 1.1150438401186087
Energy: 1.1360570112540214
Energy: 1.137452918655604
Energy: 1.470604304719284
Energy: 1.392623321279649
Energy: 1.4537399062178686
Energy: 1.135905131416813
Energy: 1.709167503871983
Energy: 1.1361338316358456
Energy: 1.1373297975073686
Energy: 1.392623321278661
Energy: 1.4537399062173744
Energy: 1.135905131417307
Energy: 1.7091675038724767
Energy: 1.1361856112184239
Energy: 1.1143814721809986
Energy: 1.138321240436252
Energy: 1.4197370341997808
Energy: 1.2355361883485665
Energy: 1.1359206330739546
Energy: 1.1361856112184239
Energy: 1.1143814721805045
Energy: 1.138321240435758
Energy: 1.4197370342002749

minimum gb energy = 1.1140642314345826 eV
minimum distance =  2.18334495684457 Angstroms
sigma value = 33


========================================
theta = 69.97282751604145
========================================

Energy: 1.5140637519433502
Energy: 1.4646366661104895
Energy: 1.4219915852139273
Energy: 1.6754259848664055
Energy: 1.4219315906388843
Energy: 1.4651071657047203
Energy: 1.514063751943079
Energy: 1.4646366661104895
Energy: 1.4219915852139273
Energy: 1.6754259848661346
Energy: 1.4882306729100725
Energy: 1.456231648285839
Energy: 1.2216433034839804
Energy: 1.3439883309662337
Energy: 1.267880635005252
Energy: 1.2351967643443174
Energy: 1.4882306729098014
Energy: 1.4562316482861102
Energy: 1.221643303472319
Energy: 1.3439883309662337
Energy: 1.386325913637521
Energy: 1.253050137778505
Energy: 1.4164445846847926
Energy: 1.5040203522031546
Energy: 1.239871544930005
Energy: 1.2414607744770902
Energy: 1.3863259136377921
Energy: 1.253050137778505
Energy: 1.4164445846856064
Energy: 1.5040203522031546
Energy: 1.2881609465762327
Energy: 1.248805249245431
Energy: 1.341306555143715
Energy: 1.4903729920506033
Energy: 1.461326119424589
Energy: 1.4466163063150892
Energy: 1.2881609465759616
Energy: 1.248805249245431
Energy: 1.3413065551439864
Energy: 1.4903729920506033
Energy: 1.3417158189582656
Energy: 1.2217934945766515
Energy: 1.3042670948943933
Energy: 1.4465094510939411
Energy: 1.3723492415029401
Energy: 1.487557862958142
Energy: 1.3417158189585368
Energy: 1.2217934945769229
Energy: 1.304267094892224
Energy: 1.4465094510939411
Energy: 1.5130246668585907
Energy: 1.2491066223455733
Energy: 1.2541090354654376
Energy: 1.241932493775138
Energy: 1.2394724956246344
Energy: 1.4538473298824455
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Energy: 1.2541090354654376
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Energy: 1.4290734340818994
Energy: 1.4802373206274984
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Energy: 1.4290734340818994
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Energy: 1.2574948547251343
Energy: 1.4217697271298684
Energy: 1.4568151230186885
Energy: 1.4815294485454702
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Energy: 1.2673496262595862
Energy: 1.2421074727319386
Energy: 1.4924775107578239
Energy: 1.4296316452153022
Energy: 1.3126162310220535
Energy: 1.3439617610931551
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Energy: 1.2421074727319386
Energy: 1.4924775107575527
Energy: 1.4296316452128615
Energy: 1.2390061674038786
Energy: 1.241807075532049
Energy: 1.383381614538793
Energy: 1.2494528012309432
Energy: 1.4021609041992686
Energy: 1.5025267457333404
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Energy: 1.241807075531778
Energy: 1.3833816145406912
Energy: 1.2494528012309432
Energy: 1.46889974939258
Energy: 1.4196590327583625
Energy: 1.3572785109946597
Energy: 1.2218772364894466
Energy: 1.3527573843713185
Energy: 1.4892181234527067
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Energy: 1.4196590327580914
Energy: 1.3572785109943888
Energy: 1.2218772364891752
Energy: 1.354472961869366
Energy: 1.487943545276837
Energy: 1.3732884929832023
Energy: 1.2487779021642755
Energy: 1.3005779928623025
Energy: 1.4462530539571197
Energy: 1.354472961869637
Energy: 1.487943545276837
Energy: 1.3732884929834737
Energy: 1.2487779021642755
Energy: 1.2396262251630341
Energy: 1.3118334675990664
Energy: 1.513087569168355
Energy: 1.2494524829665128
Energy: 1.233577811259977
Energy: 1.2416894558178009
Energy: 1.239626225162763
Energy: 1.3118334675982528
Energy: 1.5130875691680834
Energy: 1.2494524829667841
Energy: 1.2370874258681548
Energy: 1.3438904836672674
Energy: 1.4959409585043466
Energy: 1.3770708866507917
Energy: 1.4799641889693056
Energy: 1.2335203849587466
Energy: 1.2370874258676123
Energy: 1.3438904836667251
Energy: 1.4959409585038044
Energy: 1.3770708866510628
Energy: 1.3925767500427526
Energy: 1.3400802570237809
Energy: 1.4217550766286062
Energy: 1.4597557413381945
Energy: 1.4800401487910837
Energy: 1.4875255657424078
Energy: 1.3925767500427526
Energy: 1.3400802570240522
Energy: 1.4217550766283351
Energy: 1.4597557413384654
Energy: 1.2209318540447511
Energy: 1.344515829918804
Energy: 1.2676276349567097
Energy: 1.2421029518370388
Energy: 1.3336269348400858
Energy: 1.482428847105275
Energy: 1.2209318540444798
Energy: 1.344515829918804
Energy: 1.2676276349567097
Energy: 1.2421029518364963
Energy: 1.2971965486778319
Energy: 1.441760480391543
Energy: 1.2394378281718832
Energy: 1.2426097559952012
Energy: 1.260053833672634
Energy: 1.2490518474916763
Energy: 1.2971965486778319
Energy: 1.4417604803918143
Energy: 1.239437828174053
Energy: 1.2426097559952012
Energy: 1.3529343729908803
Energy: 1.4898489069801273
Energy: 1.4695271226742739
Energy: 1.4155732202682154
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Energy: 1.2207079576678066
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Energy: 1.4464696256701541
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Energy: 1.2207079576661792
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Energy: 1.5231061314562886
Energy: 1.4623343538050226
Energy: 1.392424997337962
Energy: 1.2559545062698685
Energy: 1.2300779025048485
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Energy: 1.2340220921290224
Energy: 1.4276705287935332
Energy: 1.392424997337691
Energy: 1.2559545062695976
Energy: 1.2300779025048485
Energy: 1.2420156211250497
Energy: 1.3397877899433837
Energy: 1.4162198728251036
Energy: 1.387264054733804
Energy: 1.2420773677878798
Energy: 1.233965080366439
Energy: 1.2497120077242438
Energy: 1.339787789945282
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Energy: 1.387264054733804
Energy: 1.2420773677881511
Energy: 1.3537001647371292
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Energy: 1.527587857851711
Energy: 1.3537001647371292
Energy: 1.4861850466353979
Energy: 1.4688427880624506
Energy: 1.3261232475053628

minimum gb energy = 1.1995656524948735 eV
minimum distance =  2.21490603853598 Angstroms
sigma value = 219


========================================
theta = 78.46304096718453
========================================

Energy: 1.188343288642885
Energy: 1.2213269497273072
Energy: 1.1866345621868257
Energy: 1.8353735368296389
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Energy: 1.315223048509283
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Energy: 1.2237760508671078
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Energy: 1.1833732455277746
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Energy: 1.187088484896722
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Energy: 1.2085053535903623
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Energy: 1.1865520690726667
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Energy: 1.3152129509775332
Energy: 1.2213346890428876
Energy: 1.1865520690721365
Energy: 1.364303928425017
Energy: 1.1868025462257465
Energy: 1.3637593754952693

minimum gb energy = 1.1827369829962278 eV
minimum distance =  2.30963538976292 Angstroms
sigma value = 15


========================================
theta = 88.83061719438597
========================================

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Energy: 1.4331626978952217
Energy: 1.3244264053466734
Energy: 1.6558572077476366
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Energy: 1.3408399278032412
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Energy: 1.4427727257107805
Energy: 1.414149919014624
Energy: 1.4071588550212655
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minimum gb energy = 1.3041894202524125 eV
minimum distance =  2.22386467187571 Angstroms
sigma value = 293


========================================
theta = 91.16938280561406
========================================

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Energy: 1.3964253374071693
Energy: 1.4398345585198793
Energy: 1.299264092408349
Energy: 1.3560675345980002
Energy: 1.377543084216198
Energy: 1.3135803791071436
Energy: 1.4202651592490143
Energy: 1.3884193100485793
Energy: 1.356891331445802
Energy: 1.3744400426001697
Energy: 1.5063496001364025
Energy: 1.3135803791063332
Energy: 1.4202651592490143
Energy: 1.3884193100481739
Energy: 1.3568913314453965
Energy: 1.5179417888245597
Energy: 1.4327318834770721
Energy: 1.3748112443023415
Energy: 1.658452467369212
Energy: 1.3779121346662926
Energy: 1.4329477377752904
Energy: 1.5179417888249647
Energy: 1.4327318834790987
Energy: 1.374811244301936
Energy: 1.6584524673688066
Energy: 1.3138059916163998
Energy: 1.5062319206542651
Energy: 1.3757858639593226
Energy: 1.3570835321705697
Energy: 1.3884206259114784
Energy: 1.420794891312264
Energy: 1.313805991616805
Energy: 1.5062319206534542
Energy: 1.3757858639593226
Energy: 1.3570835321709749
Energy: 1.4397675757194246
Energy: 1.395730909678957
Energy: 1.4230116787625426
Energy: 1.377674271450956
Energy: 1.3560675345980002
Energy: 1.299263482702113
Energy: 1.4397675757194246
Energy: 1.3957309096793624
Energy: 1.423011678762948
Energy: 1.377674271452983
Energy: 1.3945092052535866
Energy: 1.3970626330646485
Energy: 1.507498757231976
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Energy: 1.3777426202737935
Energy: 1.3880416637935216
Energy: 1.3945092052527759
Energy: 1.397062633064243
Energy: 1.507498757231976
Energy: 1.4341036106286082
Energy: 1.3397254610762803
Energy: 1.4803745314197563
Energy: 1.41608129078201
Energy: 1.3882813209891973
Energy: 1.5701816454063007
Energy: 1.3125744018603414
Energy: 1.339725461075875
Energy: 1.480374531419351
Energy: 1.4160812907824152
Energy: 1.3882813209896028
Energy: 1.347163117511895
Energy: 1.3639754983499845
Energy: 1.3528465862689618
Energy: 1.5228108056169658
Energy: 1.3825454556900882
Energy: 1.412563637374158
Energy: 1.3471631175110843
Energy: 1.3639754983499845
Energy: 1.3528465862673402
Energy: 1.5228108056165603
Energy: 1.3799939529282657
Energy: 1.4267720891269666
Energy: 1.4241290501607864
Energy: 1.4757262437942127
Energy: 1.4065088596925792
Energy: 1.4828763584577982
Energy: 1.3799939529278602
Energy: 1.4267720891277775
Energy: 1.4241290501607864
Energy: 1.4757262437909697
Energy: 1.3879836359632027
Energy: 1.4030769098504174
Energy: 1.4030836208715314
Energy: 1.3882317947842322
Energy: 1.344922022922634
Energy: 1.344872997107533
Energy: 1.3879836359627973
Energy: 1.4030769098504174
Energy: 1.4030836208715314
Energy: 1.3882317947838267
Energy: 1.4760593018996857
Energy: 1.425046458396532
Energy: 1.3803339106577845
Energy: 1.3801359164073226
Energy: 1.4828420231507151
Energy: 1.4073534756555153
Energy: 1.4760593018992805
Energy: 1.4250464583961266
Energy: 1.3803339106598114
Energy: 1.3801359164073226
Energy: 1.5224988033997506
Energy: 1.352749059621326
Energy: 1.3639521548503926
Energy: 1.3470895774498308
Energy: 1.41285936928762
Energy: 1.3827018002678875
Energy: 1.522498803399345
Energy: 1.3527490596209208
Energy: 1.3639521548503926
Energy: 1.3470895774486147
Energy: 1.3909383759184164
Energy: 1.4162575410603047
Energy: 1.480374531417324
Energy: 1.3394893053265933
Energy: 1.3123269467010863
Energy: 1.57018164541076
Energy: 1.3909383759184164
Energy: 1.4162575410594938
Energy: 1.480374531417324
Energy: 1.3394893053265933
Energy: 1.4373886839339454
Energy: 1.5078000658173585
Energy: 1.3977394428710526
Energy: 1.3944085287217614
Energy: 1.3883894354112787
Energy: 1.3781550891213008
Energy: 1.4373886839335401
Energy: 1.5078000658169532
Energy: 1.397739442870647
Energy: 1.3944085288186132

minimum gb energy = 1.299263482702113 eV
minimum distance =  2.21452971505449 Angstroms
sigma value = 293


========================================
theta = 101.5369590328155
========================================

Energy: 1.124774090781642
Energy: 1.3832234270665136
Energy: 1.1549303059364615
Energy: 1.743571512948386
Energy: 1.154935946650036
Energy: 1.3833992206367431
Energy: 1.124774090781642
Energy: 1.3832234293427499
Energy: 1.1549303059342633
Energy: 1.7435715129476532
Energy: 1.2306001904597548
Energy: 1.8124048517949212
Energy: 1.1549457059201398
Energy: 1.5474307282769229
Energy: 1.5698871666163028
Energy: 1.1554757764273103
Energy: 1.2306001904597548
Energy: 1.812404851795654
Energy: 1.1549457059201398
Energy: 1.5474307282761903
Energy: 1.1982481235186353
Energy: 1.1207611859418007
Energy: 1.5041598186097593
Energy: 1.120862770253011
Energy: 1.2776514726300325
Energy: 1.1574444626383489
Energy: 1.1982481235186353
Energy: 1.1207611859425333
Energy: 1.5041598186104919
Energy: 1.1208627702515457
Energy: 1.5041501516893236
Energy: 1.1207563082526701
Energy: 1.198178134861749
Energy: 1.157439351813433
Energy: 1.2303591090192745
Energy: 1.1208649705506255
Energy: 1.5041501516878582
Energy: 1.1207563082519376
Energy: 1.1981781348639473
Energy: 1.1574393518141655
Energy: 1.155047013103914
Energy: 1.8124048517978517
Energy: 1.2305977486399229
Energy: 1.1555642463684253
Energy: 1.5697891588917183
Energy: 1.5726285034685117
Energy: 1.1550470131024486
Energy: 1.8124048517971192
Energy: 1.230597748642121
Energy: 1.1555642463654945
Energy: 1.1549359466515015
Energy: 1.3833992206433372
Energy: 1.124774090781642
Energy: 1.3832234288740208
Energy: 1.1549303059364615
Energy: 1.743571512948386
Energy: 1.1549359466515015
Energy: 1.3833992206924284
Energy: 1.124774090781642
Energy: 1.3832234282771358
Energy: 1.56988716661557
Energy: 1.1554757764287755
Energy: 1.2306001904597548
Energy: 1.8124048517949212
Energy: 1.1549457059216053
Energy: 1.5474307282761903
Energy: 1.5698871666163028
Energy: 1.1554757764295083
Energy: 1.2306001904604875
Energy: 1.8124048517934557
Energy: 1.2776514726307653
Energy: 1.1574444626376161
Energy: 1.1982481235193678
Energy: 1.1207611859432662
Energy: 1.5041598186112248
Energy: 1.120862770253744
Energy: 1.2776514726322308
Energy: 1.1574444626376161
Energy: 1.198248123516437
Energy: 1.1207611859418007
Energy: 1.2303591090178092
Energy: 1.12086497054916
Energy: 1.5041501516893236
Energy: 1.1207563082541356
Energy: 1.1981781348632146
Energy: 1.1574393518141655
Energy: 1.230359109018542
Energy: 1.1208649705513583
Energy: 1.504150151688591
Energy: 1.1207563082548684
Energy: 1.5697891588917183
Energy: 1.563694896093699
Energy: 1.1550470131031814
Energy: 1.8124048517978517
Energy: 1.230597748642121
Energy: 1.1555642463662272
Energy: 1.569789158892451
Energy: 1.4950662488510522
Energy: 1.155047013103914
Energy: 1.8124048517963867
Energy: 1.1549303059357288
Energy: 1.7682380740264356
Energy: 1.1549359466507687
Energy: 1.383399220731961
Energy: 1.124774090781642
Energy: 1.3832234288864769
Energy: 1.1549303059357288
Energy: 1.743571512948386
Energy: 1.1549359466507687
Energy: 1.38339922058622
Energy: 1.1549457059208728
Energy: 1.5474307282761903
Energy: 1.56988716661557
Energy: 1.1554757764280428
Energy: 1.2306001904604875
Energy: 1.8124048517941884
Energy: 1.1549457059208728
Energy: 1.5474307282761903
Energy: 1.5698871666163028
Energy: 1.155475776430241
Energy: 1.5041598186104919
Energy: 1.1208627702544764
Energy: 1.2776514726307653
Energy: 1.1574444626383489
Energy: 1.1982481235186353
Energy: 1.1207611859418007
Energy: 1.5041598186112248
Energy: 1.1208627702522784
Energy: 1.277651472631498
Energy: 1.1574444626383489
Energy: 1.1981781348632146
Energy: 1.1574393518141655
Energy: 1.230359109018542
Energy: 1.1208649705484273
Energy: 1.5041501516893236
Energy: 1.1207563082541356
Energy: 1.198178134861749
Energy: 1.1574393518141655
Energy: 1.2303591090170765
Energy: 1.1208649705498928
Energy: 1.230597748642121
Energy: 1.1555642463654945
Energy: 1.5697891588917183
Energy: 1.4950662488517847
Energy: 1.155047013103914
Energy: 1.8124048517971192
Energy: 1.2305977486435864
Energy: 1.1555642463676927
Energy: 1.569789158892451
Energy: 1.3814534674699914
Energy: 1.124774090781642
Energy: 1.3832234293778862
Energy: 1.1549303059357288
Energy: 1.743571512948386
Energy: 1.154935946652234
Energy: 1.3833992206382086
Energy: 1.124774090781642
Energy: 1.3832234287817338
Energy: 1.1549303059364615
Energy: 1.743571512948386
Energy: 1.23060019046122
Energy: 1.8124048517941884
Energy: 1.1549457059230706
Energy: 1.5474307282761903
Energy: 1.5698871666163028
Energy: 1.1554757764280428
Energy: 1.2306001904604875
Energy: 1.8124048517949212
Energy: 1.1549457059201398
Energy: 1.5474307282769229
Energy: 1.198248123521566
Energy: 1.1207611859439988
Energy: 1.5041598186090268
Energy: 1.1208627702552094
Energy: 1.2776514726322308
Energy: 1.1574444626376161
Energy: 1.1982481235193678
Energy: 1.1207611859418007
Energy: 1.5041598186097593
Energy: 1.120862770253011
Energy: 1.5041501516900562
Energy: 1.1207563082556011
Energy: 1.1981781348668783
Energy: 1.1574393518141655
Energy: 1.2303591090170765
Energy: 1.1208649705498928
Energy: 1.504150151688591
Energy: 1.1207563082548684
Energy: 1.1981781348639473
Energy: 1.1574393518141655
Energy: 1.1550470131031814
Energy: 1.7275227910239832
Energy: 1.2305977486413884
Energy: 1.1555642463662272
Energy: 1.569789158892451
Energy: 1.4314743133430974
Energy: 1.1550470131046466
Energy: 1.7275227910232505
Energy: 1.230597748642121
Energy: 1.15556424636696
Energy: 1.1549359466515015
Energy: 1.3833992206147954
Energy: 1.124774090781642
Energy: 1.3832234303526785
Energy: 1.1549303059357288
Energy: 1.7363127189337828
Energy: 1.1549359466515015
Energy: 1.383399220819852
Energy: 1.124774090781642
Energy: 1.383223429533885
Energy: 1.5698871666163028
Energy: 1.1554757764309735
Energy: 1.2306001904604875
Energy: 1.8124048517941884
Energy: 1.1549457059223378
Energy: 1.5474307282761903
Energy: 1.5698871666163028
Energy: 1.1554757764295083
Energy: 1.23060019046122
Energy: 1.8124048517941884

minimum gb energy = 1.1207563082519376 eV
minimum distance =  2.27711503900586 Angstroms
sigma value = 15


========================================
theta = 110.02717248395858
========================================

Energy: 1.5635720126769723
Energy: 1.3310532186746038
Energy: 1.383815132119965
Energy: 1.7421247140154092
Energy: 1.383817899169332
Energy: 1.3310540281008518
Energy: 1.5635720126779686
Energy: 1.3310532186746038
Energy: 1.3838151321202972
Energy: 1.7421247140154092
Energy: 1.3918579352100622
Energy: 1.51621462164631
Energy: 1.3824801467859433
Energy: 1.362610293948948
Energy: 1.377578036188329
Energy: 1.3218993657090825
Energy: 1.39185793520973
Energy: 1.51621462164631
Energy: 1.3824801467859433
Energy: 1.3626102939486158
Energy: 1.4259180535491454
Energy: 1.3287216465977478
Energy: 1.447999964903415
Energy: 1.3675202055027498
Energy: 1.4266407596015558
Energy: 1.4050846748469716
Energy: 1.4259180535488132
Energy: 1.3287216466020653
Energy: 1.4479999649027506
Energy: 1.3675202055027498
Energy: 1.4697352985135286
Energy: 1.3357674236152284
Energy: 1.3767745587405467
Energy: 1.3263521448047302
Energy: 1.4080343188580742
Energy: 1.321366574630247
Energy: 1.4697352985135286
Energy: 1.3357674236155606
Energy: 1.3767745587402145
Energy: 1.326352144804398
Energy: 1.3696349277001325
Energy: 1.453431136199506
Energy: 1.3251292199525178
Energy: 1.3937799523569538
Energy: 1.3120279093675387
Energy: 1.3299715370584118
Energy: 1.3696349277007966
Energy: 1.4534311361988417
Energy: 1.3251292199522156
Energy: 1.3937799523562895
Energy: 1.3578046996840745
Energy: 1.4375150503833727
Energy: 1.3957502241672923
Energy: 1.36874091348611
Energy: 1.3330424729541128
Energy: 1.479135226398101
Energy: 1.3578046996837423
Energy: 1.43751505038138
Energy: 1.395750224168953
Energy: 1.3687409134817923
Energy: 1.465741986599173
Energy: 1.2839372068910944
Energy: 1.2877199432811708
Energy: 1.3842805314001017
Energy: 1.3760881633302984
Energy: 1.387134205278764
Energy: 1.4657419865995052
Energy: 1.2839372068914263
Energy: 1.2877199432808388
Energy: 1.3842805314004336
Energy: 1.3345240561848983
Energy: 1.5159400381520545
Energy: 1.3835659351329823
Energy: 1.3473635716717474
Energy: 1.3110534159672262
Energy: 1.3840903638520627
Energy: 1.3345240561905447
Energy: 1.5159400381553758
Energy: 1.3835659351323182
Energy: 1.3473635716717474
Energy: 1.345511663498452
Energy: 1.4533914171069575
Energy: 1.4621638415393952
Energy: 1.3728274441550516
Energy: 1.3312412879657913
Energy: 1.3302157631762928
Energy: 1.3455116634991162
Energy: 1.4533914171072897
Energy: 1.4621638415393952
Energy: 1.3728274441550516
Energy: 1.350600353937768
Energy: 1.388379416045571
Energy: 1.3364856284125968
Energy: 1.4848815133448479
Energy: 1.366584682768794
Energy: 1.361135038878129
Energy: 1.3506003539384321
Energy: 1.388379416045571
Energy: 1.3364856284119326
Energy: 1.4848815133445157
Energy: 1.330290207709641
Energy: 1.40174951072152
Energy: 1.2820697936716958
Energy: 1.4729174446617304
Energy: 1.3224174194133234
Energy: 1.3667278738323545
Energy: 1.330290207709641
Energy: 1.4017495107205238
Energy: 1.2820697936713636
Energy: 1.4729174446617304
Energy: 1.3670274187236215
Energy: 1.4047813627773185
Energy: 1.4937265936465798
Energy: 1.3290270609715258
Energy: 1.3751420200705842
Energy: 1.3184981350288316
Energy: 1.3670274187232894
Energy: 1.4047813627769863
Energy: 1.4937265936449193
Energy: 1.3290270609715258
Energy: 1.406072770135803
Energy: 1.3504670088203168
Energy: 1.502385161273066
Energy: 1.4373869217915334
Energy: 1.3537421032369563
Energy: 1.3121066251395308
Energy: 1.406072770136467
Energy: 1.3504670088209811
Energy: 1.5023851612724017
Energy: 1.4373869217921975
Energy: 1.3222108024091035
Energy: 1.4679927680427682
Energy: 1.3335301709881127
Energy: 1.3974814437531886
Energy: 1.3694018031068416
Energy: 1.3639343969558395
Energy: 1.3222108024091035
Energy: 1.467992768042436
Energy: 1.3335301709884448
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Energy: 1.3702033313419113
Energy: 1.515712111164216
Energy: 1.4757216586933866
Energy: 1.3858206864883824
Energy: 1.3964450761805964
Energy: 1.301109917687317
Energy: 1.3702033313419113
Energy: 1.5157121111635516
Energy: 1.4757216586910615
Energy: 1.3858206864887144
Energy: 1.3146629651415236
Energy: 1.3791492764082867
Energy: 1.4661131785005563
Energy: 1.468295335985139
Energy: 1.3529517716949777
Energy: 1.3796669960598458
Energy: 1.3146629651421877
Energy: 1.3791492764082867
Energy: 1.4661131785005563
Energy: 1.4682953359864672
Energy: 1.4223458398293494
Energy: 1.348969750141279
Energy: 1.3505282462808326
Energy: 1.4676701281394393
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Energy: 1.3760550245808074
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Energy: 1.3505282462805002
Energy: 1.4676701281520603
Energy: 1.363891963370483
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Energy: 1.4163557925232082
Energy: 1.28956186894708
Energy: 1.5163121979913772
Energy: 1.3925687396767394
Energy: 1.3638919633701507
Energy: 1.3691354251501768
Energy: 1.4163557925235402
Energy: 1.2895618689490729
Energy: 1.308218589582993
Energy: 1.3613679375389203
Energy: 1.397422467419425
Energy: 1.4690497143855445
Energy: 1.339303931643174
Energy: 1.4926529722918513
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Energy: 1.4690497143855445
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Energy: 1.360182769669
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Energy: 1.387906561309685
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Energy: 1.2867328479348517
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Energy: 1.3879065613100172
Energy: 1.3262463140835539
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Energy: 1.36775375978547
Energy: 1.5371525104510046
Energy: 1.3876251823359245
Energy: 1.4287555388926962
Energy: 1.3954512755125137
Energy: 1.359628868772854
Energy: 1.36775375978547
Energy: 1.5371525104536619
Energy: 1.3876251823362566
Energy: 1.4059476289771964
Energy: 1.3452225672707108
Energy: 1.365339163089216
Energy: 1.3967153212773316
Energy: 1.387058017469901
Energy: 1.3557321332547736
Energy: 1.4059476289768644
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Energy: 1.365339163089216
Energy: 1.3967153212769994
Energy: 1.3775184333449706
Energy: 1.395052335589507
Energy: 1.318405346376546
Energy: 1.3347980991581643
Energy: 1.5140296091351888
Energy: 1.435900915595121
Energy: 1.3775184333449706
Energy: 1.3950523355881788
Energy: 1.3184053463768781
Energy: 1.3347980991578323
Energy: 1.3779279073185264
Energy: 1.3842655743983285
Energy: 1.309628610617214
Energy: 1.3699662844150424
Energy: 1.2840413653954696
Energy: 1.4667495260814012
Energy: 1.3779279073175301
Energy: 1.3842655743983285
Energy: 1.309628610617214
Energy: 1.3699662844147102
Energy: 1.4344787191541684
Energy: 1.3349611477639127
Energy: 1.3675620192072686
Energy: 1.355808667646826
Energy: 1.4402377327030373
Energy: 1.335775641958634
Energy: 1.4344787191541684
Energy: 1.3349611477639127
Energy: 1.3675620192076006
Energy: 1.3558086676471581
Energy: 1.4079489550135447
Energy: 1.325906115678238
Energy: 1.3832272611096526
Energy: 1.3613135244693038
Energy: 1.4606010968263001
Energy: 1.336237461733354
Energy: 1.4079489550132125
Energy: 1.3259061156785699
Energy: 1.3832272611096526
Energy: 1.361313524469636
Energy: 1.2990110198484754
Energy: 1.4183993365548326
Energy: 1.3192803608608434
Energy: 1.3321512860387132
Energy: 1.3796103464472775
Energy: 1.465272708661946
Energy: 1.2990110198491396
Energy: 1.4183993365548326
Energy: 1.3192803608605113
Energy: 1.3321512860387132
Energy: 1.4746710874644853
Energy: 1.355317260267524
Energy: 1.3790017278396334
Energy: 1.5566511855362086
Energy: 1.3801595629931918
Energy: 1.4257710841509648
Energy: 1.4746710874648175
Energy: 1.355317260274499
Energy: 1.3790017278399653
Energy: 1.55665118553488
Energy: 1.2828449599286116
Energy: 1.4742860769182955
Energy: 1.3780302849963857
Energy: 1.3659911663229547
Energy: 1.4696828571777627
Energy: 1.3765800784873847
Energy: 1.2828449599286116
Energy: 1.4742860769182955
Energy: 1.3780302849967179
Energy: 1.3659911663229547
Energy: 1.3313657826159682
Energy: 1.3791053165410863
Energy: 1.369861797170653
Energy: 1.3688241066778795
Energy: 1.3555408246512535
Energy: 1.4784077704100735
Energy: 1.3313657826163001
Energy: 1.3791053165407543
Energy: 1.36986179716866
Energy: 1.3688241066778795
Energy: 1.4646393808486844
Energy: 1.3795530278371775
Energy: 1.3575424287514997
Energy: 1.3068514680672563
Energy: 1.3933342307652763
Energy: 1.3689649279201577
Energy: 1.464639380853334
Energy: 1.3795530278368453
Energy: 1.3575424287508355
Energy: 1.3068514680672563
Energy: 1.2890768623391777
Energy: 1.4345642378955514
Energy: 1.366878544423528
Energy: 1.372702043896276
Energy: 1.3612897511718716
Energy: 1.4029427702757313
Energy: 1.289076862338181
Energy: 1.434564237894887
Energy: 1.366878544423528
Energy: 1.372702043896276
Energy: 1.289854850894313
Energy: 1.438963437485004
Energy: 1.3504998935103807
Energy: 1.376037113217575
Energy: 1.3259937398819919
Energy: 1.3622516028203593
Energy: 1.2898548508946452
Energy: 1.4389634374853362
Energy: 1.3504998935103807
Energy: 1.376037113217243
Energy: 1.470828659116023
Energy: 1.297746431083029
Energy: 1.3852325336657865
Energy: 1.2955324071033172
Energy: 1.3824037740570045
Energy: 1.3789310624027562
Energy: 1.4708286590443123
Energy: 1.297746431083029
Energy: 1.385232533664126
Energy: 1.2955324071033172
Energy: 1.427683268196844
Energy: 1.4533010020305888
Energy: 1.3514989855832773
Energy: 1.3220954505160818
Energy: 1.3858925737132919
Energy: 1.3791490151033023
Energy: 1.4276832681955158
Energy: 1.4533010020525094
Energy: 1.351498985582613
Energy: 1.3220954505157496
Energy: 1.3492368421997092
Energy: 1.3849385158094927
Energy: 1.4572576443919278
Energy: 1.3733578750698352
Energy: 1.378996582038369
Energy: 1.473068314751807
Energy: 1.3492368422000414
Energy: 1.384938515810489
Energy: 1.4572576443925918
Energy: 1.3733578750698352
Energy: 1.447112565942154
Energy: 1.385285099502803
Energy: 1.4400852052087483
Energy: 1.5442554512295592
Energy: 1.3807416996762034
Energy: 1.3550097333758275
Energy: 1.447112565942154
Energy: 1.385285099502803
Energy: 1.440085205208416
Energy: 1.544255451229227
Energy: 1.3470014147231948
Energy: 1.4574048877615626
Energy: 1.351455593244889
Energy: 1.332570283334732
Energy: 1.3215947438064393
Energy: 1.391640339858442
Energy: 1.3470014147228626
Energy: 1.4574048877615626
Energy: 1.351455593244889
Energy: 1.332570283335064
Energy: 1.3698650414008386
Energy: 1.3361035812554645
Energy: 1.4998943994946465
Energy: 1.3655937105122191
Energy: 1.383353603950873
Energy: 1.324128045439515
Energy: 1.369865041399842
Energy: 1.336103581256793
Energy: 1.4998943994956428
Energy: 1.365593710511887
Energy: 1.380505223040914
Energy: 1.282000616238201
Energy: 1.4889851893361317
Energy: 1.3487913313889563
Energy: 1.3731972879227603
Energy: 1.3299492547153573
Energy: 1.3805052230598456
Energy: 1.2820006162375368
Energy: 1.4889851893371282
Energy: 1.3487913313892883
Energy: 1.347711626036447
Energy: 1.4215634515720716
Energy: 1.2848229847050958
Energy: 1.3104721115593252
Energy: 1.3110104369573088
Energy: 1.3743115341966963
Energy: 1.347711626037443
Energy: 1.4215634515753928
Energy: 1.284822984705428
Energy: 1.3104721115596574
Energy: 1.372178764703319
Energy: 1.4983281111582012
Energy: 1.4554987365279173
Energy: 1.3681352632992674
Energy: 1.3181678239945873
Energy: 1.4054795963759725
Energy: 1.372178764703319
Energy: 1.498328111157537
Energy: 1.455498736521939
Energy: 1.3681352632995996
Energy: 1.4076714503005598
Energy: 1.3606477892608997
Energy: 1.4441968562758043
Energy: 1.430029113464659
Energy: 1.361198712681804
Energy: 1.3199259429774508
Energy: 1.4076714503005598
Energy: 1.3606477892605677
Energy: 1.4441968562751402
Energy: 1.430029113464659
Energy: 1.2902333104657628
Energy: 1.4003741284004083
Energy: 1.3856377137579097
Energy: 1.4372770225029328
Energy: 1.4392402492816159
Energy: 1.3669929266368785
Energy: 1.2902333104631056
Energy: 1.4003741284014046
Energy: 1.3856377137579097
Energy: 1.4372770225022684
Energy: 1.3667743685556675
Energy: 1.3623772477387643
Energy: 1.3882887660198238
Energy: 1.3279107832278083
Energy: 1.4719658591119638
Energy: 1.312309864817273
Energy: 1.3667743685553353
Energy: 1.3623772477384324
Energy: 1.3882887660198238
Energy: 1.3279107832278083
Energy: 1.3224385687512101
Energy: 1.3523129542932129
Energy: 1.4601370195188619
Energy: 1.5447147630348823
Energy: 1.3620848329441284
Energy: 1.4433765886564331
Energy: 1.3224385687485534
Energy: 1.3523129542938772
Energy: 1.460137019519526
Energy: 1.5447147630352145
Energy: 1.2971635533352062
Energy: 1.3282231255162589
Energy: 1.3327525847740576
Energy: 1.515241973767029
Energy: 1.4037068402264898
Energy: 1.3621837436479842
Energy: 1.2971635533352062
Energy: 1.3282231255162589
Energy: 1.3327525847740576
Energy: 1.5152419737743361
Energy: 1.3749000654529442
Energy: 1.34876566377497
Energy: 1.461381500470572
Energy: 1.2893067813511625
Energy: 1.3791485742649456
Energy: 1.2957650964068235
Energy: 1.3749000654526122
Energy: 1.3487656637753023
Energy: 1.461381500470904
Energy: 1.289306781357141

minimum gb energy = 1.2820006162375368 eV
minimum distance =  2.25657244882757 Angstroms
sigma value = 437


========================================
theta = 117.03569178941231
========================================

Energy: 1.4739103632457486
Energy: 1.5495692202352729
Energy: 1.383767743187908
Energy: 1.8013183513905655
Energy: 1.397287862706827
Energy: 1.4575755842719078
Energy: 1.4739103632457486
Energy: 1.5495692202364828
Energy: 1.383767743187908
Energy: 1.8013183513905655
Energy: 1.3909771539859406
Energy: 1.5193689554845562
Energy: 1.3637728958323039
Energy: 1.3610895390011999
Energy: 1.451457816283723
Energy: 1.397097392297302
Energy: 1.3909771539859406
Energy: 1.5193689554833465
Energy: 1.3637728958335142
Energy: 1.3610895390011999
Energy: 1.324361987503047
Energy: 1.4125999466622325
Energy: 1.5227309943979381
Energy: 1.3558445981894152
Energy: 1.4762307597227629
Energy: 1.4319916597404816
Energy: 1.324361987503047
Energy: 1.4125999466622325
Energy: 1.5227309939697578
Energy: 1.3558445981882052
Energy: 1.5993896389646893
Energy: 1.396510194281023
Energy: 1.3754031791203245
Energy: 1.3391796022420628
Energy: 1.3606976753461146
Energy: 1.4216811031059735
Energy: 1.5993896389646893
Energy: 1.396510194281023
Energy: 1.3754031791203245
Energy: 1.3391796022420628
Energy: 1.3378861310955856
Energy: 1.3455981558281558
Energy: 1.3586261419950874
Energy: 1.6255746389920798
Energy: 1.332601784959316
Energy: 1.3497022662904679
Energy: 1.3378861310955856
Energy: 1.3455981558281558
Energy: 1.3586261419962973
Energy: 1.6255746389920798
Energy: 1.3375309338470058
Energy: 1.5277041152049462
Energy: 1.349249832379598
Energy: 1.3289518153013373
Energy: 1.3208402465590434
Energy: 1.5032689868262565
Energy: 1.337530933844586
Energy: 1.527704115217046
Energy: 1.349249832379598
Energy: 1.3289518153013373
Energy: 1.5114265133827156
Energy: 1.3388531417573468
Energy: 1.4458561810976085
Energy: 1.3347938556342203
Energy: 1.3530238619724098
Energy: 1.4126992364170758
Energy: 1.5114265133827156
Energy: 1.338853141756137
Energy: 1.4458561810963986
Energy: 1.3347938556342203
Energy: 1.3509399737115049
Energy: 1.4314947132945268
Energy: 1.3593863541455622
Energy: 1.33396530630815
Energy: 1.5135515426198627
Energy: 1.3965373840800503
Energy: 1.3509399737115049
Energy: 1.431494713295737
Energy: 1.3593863541395121
Energy: 1.33396530630815
Energy: 1.4041002645237146
Energy: 1.3794383986001708
Energy: 1.5875325699530898
Energy: 1.3644905364929012
Energy: 1.3782444954574002
Energy: 1.451118340852396
Energy: 1.4041002645212945
Energy: 1.3794383985989604
Energy: 1.5875325699518799
Energy: 1.3644905364892712
Energy: 1.388594068433437
Energy: 1.3820044934294076
Energy: 1.361881709029918
Energy: 1.3345785746610164
Energy: 1.3579182324538313
Energy: 1.5308399660664158
Energy: 1.3885940696295929
Energy: 1.3820044934330378
Energy: 1.361881709031128
Energy: 1.3345785746634362
Energy: 1.5644963973810475
Energy: 1.4042935829530008
Energy: 1.3593757883731328
Energy: 1.362724278042182
Energy: 1.4259266538429383
Energy: 1.3464950856965314
Energy: 1.5644963973810475
Energy: 1.404293582954211
Energy: 1.3593757883743427
Energy: 1.362724278042182
Energy: 1.2998792503054026
Energy: 1.426967576472442
Energy: 1.5501258537107332
Energy: 1.3087967813184798
Energy: 1.5369520574716455
Energy: 1.4242462816489756
Energy: 1.2998792503054026
Energy: 1.426967576472442
Energy: 1.5501258537107332
Energy: 1.3087967813184798
Energy: 1.5617741835497445
Energy: 1.401495884407961
Energy: 1.4754490858624305
Energy: 1.3640336244923574
Energy: 1.3600111912192314
Energy: 1.420476652620807
Energy: 1.561774183576365
Energy: 1.401495884407961
Energy: 1.4754490858624305
Energy: 1.3640336244911475
Energy: 1.5005668693551193
Energy: 1.4737451047926775
Energy: 1.3590657255804715
Energy: 1.5436756866766634
Energy: 1.3612651101586621
Energy: 1.350091846464572
Energy: 1.5005668693551193
Energy: 1.4737451047926775
Energy: 1.3590657255792618
Energy: 1.5436756866766634

minimum gb energy = 1.2998792503054026 eV
minimum distance =  2.2251283328732 Angstroms
sigma value = 33