Model name: model_name=Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Cu
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.607383415102959
cohesive_energy=8.271372594254219
mass=63.546
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=90.0
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: -0.0036330146024114727
Energy: -0.0031259590308218856
Energy: -2689.004755377228
Energy: -0.0031259590308218856
Energy: -0.0031259590308218856
Energy: 4.9243797160482545
Energy: -0.003125959030192017
Energy: 4.924379716047625
Energy: -2689.004755377222
Energy: -0.003125959031381767
Energy: -0.0036330146024114727
Energy: -0.0031259590308218856
Energy: -0.003125959030192017
Energy: 4.9243797160482545
Energy: -0.0031259590308218856
Energy: 4.924379716047625

minimum gb energy = -2689.004755377228 eV
minimum distance =  2.5107164382036 Angstroms
sigma value = 1


========================================
theta = 14.250032697803595
========================================

Energy: 5.745250756842521
Energy: -160.65616166243706
Energy: -141.41088423063502
Energy: -160.65616166243706
Energy: -327.16938330515956
Energy: 9.932688269846967
Energy: -159.8514468694414
Energy: 9.932688269846967
Energy: -328.37548584453333
Energy: -161.24786388508107
Energy: 6.647040062993207
Energy: -161.24786388508107
Energy: -159.30596349210825
Energy: -159.70413643907582
Energy: 7.929151891993383
Energy: -159.70413643907582
Energy: 9.722559787497493
Energy: 8.111261383829875
Energy: -322.7207662610191
Energy: 8.111261383830568
Energy: -160.32573363316496
Energy: 17.022124644538934
Energy: -161.6603974131036
Energy: 17.022124644538934
Energy: -159.62315418565055
Energy: -156.19914211110728
Energy: -327.7145846344958
Energy: -156.19914211110728
Energy: 6.821573397765212
Energy: 8.127919838348758
Energy: 7.976713043996037
Energy: 8.127919838348758
Energy: -161.86324922678298
Energy: -157.97081242265656
Energy: -242.2388598300436
Energy: -157.97081242265656
Energy: -160.9421323829029
Energy: -161.24960412216896
Energy: 5.867340347957228
Energy: -161.24960412216896
Energy: -160.34846409227632
Energy: -159.49294559985083
Energy: -158.7225489664195
Energy: -159.49294559985083
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Energy: -154.8649968349717
Energy: -160.14142900077596
Energy: -154.8649968349717
Energy: -160.55190421358762
Energy: -156.6555996399025
Energy: -327.83247375853034
Energy: -156.6555996399025
Energy: -328.674281646306
Energy: -155.00571797692515
Energy: -328.22059490855
Energy: -155.00571797692515
Energy: -321.88611332252924
Energy: -160.07124561515226
Energy: -161.00517298163402
Energy: -160.07124561515226
Energy: 7.919039985409435
Energy: -159.42078689177555
Energy: -328.48227417919895
Energy: -159.42078689177555
Energy: 5.668907248775059
Energy: -160.93022579198328
Energy: -162.52155260140526
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Energy: -327.34542533985785
Energy: -156.43776521067045
Energy: -159.2662595606125
Energy: -156.43776521067045
Energy: -325.8275836796514
Energy: -159.80975385473647
Energy: 5.800989722441172
Energy: -159.80975385472883
Energy: -159.0550205164314
Energy: 10.84873841325265
Energy: -158.83688653981028
Energy: 10.84873841325265
Energy: -161.74224124449395
Energy: -160.0817084274887
Energy: -329.2251130571647
Energy: -160.0817084274887
Energy: -159.17312044327872
Energy: -159.355386279628
Energy: -158.81663836458125
Energy: -159.355386279628
Energy: -159.50712760740788
Energy: -159.39395162527126
Energy: 10.75588982640502
Energy: -159.39395162527126
Energy: 6.257794514306765
Energy: 18.053304511629463
Energy: -160.106319975377
Energy: 18.053304511629463
Energy: -160.9359436282055
Energy: -156.5180011444096
Energy: 6.481186128328256
Energy: -156.5180011444096
Energy: -327.56134377248236
Energy: -159.2512277242605
Energy: 12.474324506864594
Energy: -159.2512277242605
Energy: 10.897013142358986
Energy: -159.77549058342265
Energy: -328.0291573692199
Energy: -159.77549058342265
Energy: -160.31052553921774
Energy: -160.74263023616618
Energy: -328.8979916195061
Energy: -160.74263023616618
Energy: 6.013443186563525
Energy: 7.165453129392872
Energy: 6.183810826509151
Energy: 7.165453129392872
Energy: 6.952476892494531
Energy: 7.728391641364899
Energy: -153.05699513613314
Energy: 7.728391641364899
Energy: -328.2821058798573
Energy: -160.03796824978284
Energy: 6.003414163896953
Energy: -160.03796824978284
Energy: -329.334401676182
Energy: 17.894781247532162
Energy: -328.51017039203214
Energy: 17.894781247526048
Energy: -161.52006385430724
Energy: -158.53499093766368
Energy: -159.50610080149414
Energy: -158.53499093767135

minimum gb energy = -329.334401676182 eV
minimum distance =  2.22955181153099 Angstroms
sigma value = 1


========================================
theta = 16.26020470831196
========================================

Energy: 6.175725023819256
Energy: 1873.820521879824
Energy: -374.8928893313841
Energy: 1873.820521879824
Energy: -366.30257919864465
Energy: 7.315176598674716
Energy: -757.3034096968382
Energy: 7.315176598672103
Energy: -358.7102774480614
Energy: -180.44357410034604
Energy: 6.319587360561115
Energy: -180.44357410034604
Energy: -368.18039405078264
Energy: 8.809322323339629
Energy: 7.05981339451657
Energy: -183.4670101262422
Energy: -367.53858515451043
Energy: -174.67873131643145
Energy: 6.316700664293547
Energy: -174.67873131643145
Energy: 12.695690017927276
Energy: -181.8735811570433
Energy: -375.6352319699431
Energy: -181.8735811570433
Energy: -367.39091345290234
Energy: -183.90240994811242
Energy: -183.77488329936259
Energy: -183.9024099481151
Energy: -376.32449167415405
Energy: -182.96367716745183
Energy: 5.785726581411461
Energy: -182.96367716745277
Energy: -184.22793037409588
Energy: -181.610283295375
Energy: -184.05691107424408
Energy: -181.61028329537328
Energy: 5.386632398362381
Energy: -179.30923433729401
Energy: -183.5411348945028
Energy: -179.30923433729401
Energy: -365.87120477068504
Energy: 8.290110894992376
Energy: -184.19499069396613
Energy: 8.290110894991503
Energy: -364.9658240680885
Energy: -178.74090526913946
Energy: 5.778970245817497
Energy: -178.74090526913946
Energy: -372.4765773624574
Energy: 8.295657592018605
Energy: 8.102751193357644
Energy: 8.295657592019476
Energy: -372.4671128389669
Energy: -182.7864363477248
Energy: -183.01598482531423
Energy: -182.7864363477248
Energy: -368.29756601621887
Energy: -182.54387182179886
Energy: -375.4465104487214
Energy: -182.54387182179886
Energy: -184.7430739802902
Energy: -182.1411995253688
Energy: -375.6152617672287
Energy: -182.14119952537052
Energy: 5.3875786839463
Energy: -181.61088767437258
Energy: -89.07872542522782
Energy: -181.61088767437164
Energy: -363.66552953123625
Energy: -182.3672921276624
Energy: 6.8301296154549975
Energy: -182.36729212766062
Energy: -185.54161226568309
Energy: -179.68637477253608
Energy: -185.18949841327114
Energy: -179.68637477253608
Energy: -367.37492113341784
Energy: -182.68452116345517
Energy: -184.19039451212169
Energy: -182.6845211634544
Energy: -365.8602728611097
Energy: -172.91646893008436
Energy: -89.83212457011922
Energy: -172.91646893008513
Energy: -367.54144172634915
Energy: -182.92228182729156
Energy: -89.05216565635887
Energy: -182.92228182729235
Energy: -368.17759148867424
Energy: -181.9040685370293
Energy: -376.0357563130889
Energy: -181.90406853703013
Energy: -185.01445395629906
Energy: -181.9107136527906
Energy: -375.5374682696753
Energy: -181.9107136527914
Energy: -184.39958603139002
Energy: -182.69120930684096
Energy: -757.2898312404064
Energy: -182.69120930684096
Energy: 6.175725023820126
Energy: 1873.820521879824
Energy: -185.17876658967094
Energy: 1873.820521879824
Energy: -366.30257919864465
Energy: 7.3151765986755874
Energy: -757.3034096968296
Energy: 7.3151765986729735
Energy: -358.7102774480614
Energy: -180.44357410034522
Energy: -184.7961733192642
Energy: -180.44357410034522
Energy: -368.18039405078264
Energy: 8.809322323338758
Energy: 6.664041526042379
Energy: -182.17191307446285

minimum gb energy = -757.3034096968382 eV
minimum distance =  2.26886214269518 Angstroms
sigma value = 25


========================================
theta = 18.924644416051233
========================================

Energy: 6.928131169607777
Energy: 7.727971253441752
Energy: -195.07096284119348
Energy: 7.727975828211591
Energy: -436.3432106531388
Energy: 7.817019874142997
Energy: -104.1826888944287
Energy: 7.817019874142997
Energy: -105.23374421017468
Energy: -102.22672267343064
Energy: -104.11744177619268
Energy: -102.22672267343165
Energy: -215.59266828300167
Energy: -213.1772337709414
Energy: -214.18762736936895
Energy: -213.1772337709404
Energy: 6.994527400479896
Energy: -103.39155564365012
Energy: -431.20907393138157
Energy: -103.39155564364911
Energy: 7.716224892323381
Energy: -432.69659657941736
Energy: -103.54969789336441
Energy: -432.69659657941736
Energy: -214.98494596558865
Energy: 13.422893467479415
Energy: -436.76651716845066
Energy: 13.422893467479415
Energy: -104.76504904463819
Energy: -102.68356101601792
Energy: 7.089051844409153
Energy: -102.6835610160169
Energy: 7.429795537741622
Energy: -320.86230639191353
Energy: -103.92393055790005
Energy: -320.86230639191353
Energy: -215.57546954834785
Energy: -211.7151940439924
Energy: -105.01983472068481
Energy: -211.7151940439914
Energy: -104.56522903301686
Energy: 10.337426988735745
Energy: -215.06476381406588
Energy: 10.337426988734732
Energy: -214.66842982344718
Energy: -210.88990200501118
Energy: -436.8022213430232
Energy: 11.048901285413459
Energy: -437.5768691217677
Energy: -325.2054563650549
Energy: 8.621603209225741
Energy: -325.2054563650064
Energy: -212.98131317309767
Energy: 16.99132093497186
Energy: -104.4987175852474
Energy: 16.99132093497186
Energy: -204.52883599039632
Energy: 8.35010504441992
Energy: -438.0257689218825
Energy: 8.350105048261563
Energy: -104.08653117845664
Energy: -202.99819960824746
Energy: -104.51729022625146
Energy: -202.99819960819883
Energy: 11.892276710760783
Energy: -102.42374336134857
Energy: 5.428976209113818
Energy: -102.42374336134857
Energy: 6.6845619388722355
Energy: 10.975865227058748
Energy: -436.75618148921006
Energy: 10.975865227058748
Energy: 11.174823397243713
Energy: -102.74341823551005
Energy: 6.926082161035486
Energy: -102.74341823550904
Energy: 8.127348451923853
Energy: -212.20808295196736
Energy: 6.405938585967784
Energy: -212.20808295196835
Energy: 6.598743186248148
Energy: 8.014424162637772
Energy: 8.348558422269292
Energy: 8.014424162637772
Energy: -213.94872953410027
Energy: 7.6456383026029435
Energy: 6.319438422552076
Energy: 7.6456383026029435
Energy: -658.4837413220084
Energy: -212.422823260257
Energy: 14.318970443411995
Energy: -212.422823260257
Energy: 9.102623662627012
Energy: -212.6161119418275
Energy: 6.073895495947404
Energy: -212.61611194182646
Energy: -103.79846448525952
Energy: 10.279242190631958
Energy: -215.31723512357524
Energy: 10.279242190623856

minimum gb energy = -658.4837413220084 eV
minimum distance =  2.05096416791743 Angstroms
sigma value = 9


========================================
theta = 22.619864948040426
========================================

Energy: 6.343259727336632
Energy: -256.5673485767227
Energy: -125.65655479988273
Energy: -256.5673485767239
Energy: 6.233313552665525
Energy: -257.0824815472495
Energy: 6.382121607477688
Energy: -257.0824815472483
Energy: 6.047628797452542
Energy: 9.447629869054689
Energy: -257.94626013148235
Energy: 9.447629869054689
Energy: 7.400758585286101
Energy: -256.04230891412726
Energy: -253.76124836304794
Energy: -256.04230891412845
Energy: 7.160224324302571
Energy: 9.737048483832838
Energy: -518.5248641820533
Energy: 9.737048483832838
Energy: 5.595862676267312
Energy: 7.568275209730237
Energy: -252.916094505053
Energy: 7.5682752097314445
Energy: -255.9036075043529
Energy: -255.19643346765133
Energy: -523.1113924357846
Energy: -255.19643346765133
Energy: 6.0209470952619535
Energy: -256.6208512636354
Energy: -256.50936559801113
Energy: -256.6208512636354
Energy: 7.162023070355657
Energy: 7.439404959227635
Energy: 7.303315330402766
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Energy: 6.621296598782108
Energy: -256.9685499566792
Energy: -255.8059639918802
Energy: -256.9685499566792
Energy: 6.000550619705323
Energy: -256.6753891804283
Energy: -522.5159659646549
Energy: -256.6753891804283
Energy: -522.5686992635959
Energy: -257.60645265242476
Energy: -255.04879460895745
Energy: -257.6064526483332
Energy: 5.611150682725565
Energy: 8.391378247466802
Energy: 6.11001460053231
Energy: 8.391378247466802
Energy: -257.4815219211798
Energy: -255.61388482841798
Energy: 6.812533325043174
Energy: -255.61388482841798
Energy: 5.611189830877818
Energy: 9.931427571346916
Energy: 6.016842693743744
Energy: 9.931427571346916
Energy: -522.2397052959927
Energy: -256.0941807256272
Energy: -251.48573695778447
Energy: -256.0941807256272
Energy: -258.641894309952
Energy: 7.669314282429064
Energy: -522.6947627884514
Energy: 7.669314282429064
Energy: -522.9041301787963
Energy: 7.238077262373348
Energy: -253.85300100124405
Energy: 7.238077262374555
Energy: -257.6334668707851
Energy: -257.19125306529736
Energy: 7.719685413439404
Energy: -257.19125306529736
Energy: -523.4869528335823
Energy: -256.6475033941131
Energy: -256.50921904410535
Energy: -256.6475033941131
Energy: -256.22933191674565
Energy: 7.749384619964893
Energy: -523.0671406606664
Energy: 7.749384620620465

minimum gb energy = -523.4869528335823 eV
minimum distance =  2.36756595360632 Angstroms
sigma value = 25


========================================
theta = 28.072486935852957
========================================

Energy: 5.999219729329387
Energy: 7.36206494100931
Energy: -608.5123050687552
Energy: 7.36206494100931
Energy: -321.0563771564424
Energy: 7.582493126913006
Energy: -648.3076183132544
Energy: 7.582493126913006
Energy: -312.0992167005312
Energy: -317.2866600894611
Energy: 5.924100840292689
Energy: -317.2866600894611
Energy: -317.9847889472895
Energy: 8.12970584362654
Energy: 6.417571966689057
Energy: 8.129705843625047
Energy: 6.419806975883989
Energy: 10.060502604990482
Energy: -310.65199276279657
Energy: 10.060502604990482
Energy: -321.2281241853403
Energy: 7.509640858767181
Energy: -637.1626172491993
Energy: 7.509640858767181
Energy: -313.88863130572673
Energy: 8.630718728964082
Energy: 6.477838515947057
Energy: 8.630718728962586
Energy: 18.10694436446714
Energy: -320.2257004831394
Energy: -646.4744469373474
Energy: -320.2257004831394
Energy: 6.318030134713815
Energy: 6.4863281275994735
Energy: -317.7918739319125
Energy: 6.486328127600968
Energy: 6.857998409532834
Energy: -318.7498510930823
Energy: -640.7158368674653
Energy: -318.7498510930823
Energy: -623.8540256116697
Energy: 7.252457493631286
Energy: -646.129832322383
Energy: 7.252457493629792
Energy: -638.4941138665546
Energy: -319.8832124255898
Energy: 6.967636130303879
Energy: -319.8832124255898
Energy: -316.1608952493807
Energy: -317.9693723073941
Energy: -318.4970632641589
Energy: -317.9693723073941
Energy: -646.0791870659439
Energy: 7.55013499778392
Energy: 7.950469483957284
Energy: 7.550134997782426
Energy: -314.3382435964461
Energy: -319.6831952926548
Energy: -320.18892699627696
Energy: -319.6831952926548
Energy: -319.68305656261805
Energy: -318.88851456394474
Energy: -321.18539086160575
Energy: -318.8885145639463
Energy: 6.849413637939394
Energy: -307.43278832305356
Energy: -318.2190019618948
Energy: -307.43278832305356

minimum gb energy = -648.3076183132544 eV
minimum distance =  1.81665521610924 Angstroms
sigma value = 17


========================================
theta = 31.890791801845708
========================================

Energy: 6.423598024150081
Energy: -177.01943260347244
Energy: -176.83211619912336
Energy: -177.01943260347147
Energy: -175.301542908284
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Energy: 7.306434249782149
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Energy: -176.90361601369156
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Energy: 14.715548502609133
Energy: -364.142470448954
Energy: -177.06395313662335
Energy: -363.32927700814184
Energy: -177.06395313662165
Energy: -363.87652065221744
Energy: 8.028183843124571
Energy: 7.155301783888114
Energy: 8.028183843123726
Energy: -346.9931724579638
Energy: 8.409189683982591
Energy: -361.54616314339546
Energy: 8.409189683981744
Energy: -178.66590882787406
Energy: 9.675792273082983
Energy: -363.26077298595015
Energy: 9.675792273082983
Energy: -176.95227328366497
Energy: -177.14038834757412
Energy: -176.2267738043203
Energy: -177.14038834757338
Energy: -364.70123061876285
Energy: 8.356635564895575
Energy: -354.9854967889742
Energy: 8.356635564895575
Energy: -360.53114074575404
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Energy: -359.41442608843687
Energy: -177.63287817754863
Energy: 7.995502138308753
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Energy: -363.9609534092831
Energy: 7.958893122282271
Energy: 6.01770732010473
Energy: -177.33570510946123
Energy: -178.3341500244013
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Energy: 13.87710402259907
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Energy: 13.877104022599916
Energy: -177.841961093254
Energy: -174.9066610755122
Energy: 6.4693106627949755
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Energy: -177.68744219023986
Energy: -170.2041764291785
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Energy: -360.22308538396493
Energy: -178.04584548417213
Energy: 6.254102254639879
Energy: -178.04584548417043
Energy: 6.837594033713285
Energy: 7.669670561602149
Energy: 6.516363324181335
Energy: 7.669670561601303
Energy: -178.54218063620502
Energy: 8.34710203769917
Energy: 7.623481380258963
Energy: 8.347102037700015
Energy: -178.04154652251773
Energy: -175.80331389433465
Energy: -178.36119426126388
Energy: -175.80331389433297
Energy: -362.741863759863
Energy: 9.590925323054776
Energy: 7.223139238396171
Energy: 9.590925323054776
Energy: 6.833168163728197
Energy: 8.034109843898428
Energy: -177.65767394541263
Energy: 8.034114100391852
Energy: -364.2069399116301
Energy: -177.61542861090695
Energy: -174.0955480958346
Energy: -177.6154286109096
Energy: -363.57182375013775
Energy: 10.04828271558643
Energy: -363.5487033178918
Energy: 10.04828271558643
Energy: 6.994767233256551
Energy: -175.63630586318507
Energy: 6.187688113095088
Energy: -175.63630586318678
Energy: 7.807111834131361
Energy: -176.71180343723987
Energy: -177.32490500328223
Energy: -176.71180343723987
Energy: 6.519484789262406
Energy: -175.82152940161427
Energy: -178.8055612297356
Energy: -175.82152940161427
Energy: 7.6081090041673045
Energy: 8.716178900556896
Energy: -363.6754731994892
Energy: 8.716178900556896
Energy: -361.93343354223475
Energy: 7.712216098922402
Energy: -348.8898887484862
Energy: 7.7122160989257855

minimum gb energy = -364.70123061876285 eV
minimum distance =  2.34888070470446 Angstroms
sigma value = 53


========================================
theta = 36.86989764584402
========================================

Energy: 6.176472361184633
Energy: 5.34147577037634
Energy: 9.398225916183481
Energy: 5.341475770216641
Energy: 7.7747607814644235
Energy: -845.2685954236111
Energy: -207.0356323406594
Energy: -845.2685954236111
Energy: -846.9504750406462
Energy: 9.292853792094652
Energy: 6.196454429815433
Energy: 9.292853792094652
Energy: 5.910553083364031
Energy: -419.5277791858406
Energy: 5.858379480107409
Energy: -419.5277791858386
Energy: -419.1473894455843
Energy: -418.5913767480557
Energy: 7.105818878580688
Energy: -418.5913767480577
Energy: 6.176472361182685
Energy: 5.341475770321808
Energy: 7.507464335706985
Energy: 5.341475770296491
Energy: 7.7747607814644235
Energy: -845.2685954236093
Energy: 6.037950179621337
Energy: -845.2685954236093
Energy: -846.9504750406462
Energy: 9.292853792094652
Energy: 6.196454429813485
Energy: 9.292853792094652
Energy: 5.9105530833620845
Energy: -419.5277791858406
Energy: 6.364267064180246
Energy: -419.52777918583274
Energy: -419.1473894455843
Energy: -418.5913767480577
Energy: -845.8539848189043
Energy: -418.5913767480577
Energy: 6.176472361184633
Energy: 5.341475770261434
Energy: 7.5074643283777185
Energy: 5.341475770119351
Energy: 7.7747607814644235
Energy: -845.2685954236093
Energy: 6.663877526857475
Energy: -845.2685954236111
Energy: -846.950475040644
Energy: 9.292853792094652
Energy: 6.196454429813485
Energy: 9.292853792094652

minimum gb energy = -846.9504750406462 eV
minimum distance =  2.31839222614675 Angstroms
sigma value = 9


========================================
theta = 41.112090439166934
========================================

Energy: 6.32977265025033
Energy: 12.749387298594247
Energy: -304.12002567850374
Energy: 12.749387298593591
Energy: -307.84394150716065
Energy: -306.87924939064214
Energy: -307.7532160509471
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Energy: 7.001548696543095
Energy: -141.74676000963075
Energy: -307.9194319993117
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Energy: -150.18778793883467
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Energy: -305.2290267133975
Energy: -150.12229055092268
Energy: 10.570012848760097
Energy: -150.12229055092993
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Energy: -143.09489643817514
Energy: 7.499064487960318
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Energy: 8.01785970558654
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Energy: 8.669632354417688
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Energy: -308.60034282972447
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Energy: -301.4853096520243
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Energy: -309.68297257649283
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Energy: 9.903772175670063
Energy: 7.079747383654505
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Energy: -309.02634565022
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Energy: -150.29370846341823
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Energy: 13.446481852150509
Energy: -144.83215927730853
Energy: 13.446481852149855
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Energy: -149.77979947226248
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Energy: 1551.402262224763
Energy: 7.623560198097207
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Energy: 12.211499300787382
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Energy: -308.69653037557185
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Energy: 9.191942180989303
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Energy: 17.265738395413408
Energy: -149.83905513705506
Energy: 6.721627151586651
Energy: -149.83905513705506
Energy: -150.69251711042006
Energy: 8.195058932887747
Energy: -308.4485172352304
Energy: 8.195058932886962
Energy: -151.17404685726146
Energy: -306.8761809403167
Energy: 7.3749386086164375
Energy: -306.8761809403167
Energy: 7.906426907257022
Energy: -147.2006228283474
Energy: 7.600613406555726
Energy: -147.2006228283474
Energy: 9.029720916562088
Energy: 8.178711824446472
Energy: 8.526688736948621
Energy: 8.178711824442145
Energy: -150.0502269894331
Energy: 10.379317070849867
Energy: 6.370956762405363
Energy: 10.379317070849082
Energy: -150.11469990606165
Energy: -148.96583558606943
Energy: -149.8846609489612
Energy: -148.96583558607662
Energy: -151.37619073533193
Energy: -149.60092151510818
Energy: -309.1421543338377
Energy: -149.60092151510096
Energy: -307.7081495703388
Energy: 11.585902912388681
Energy: -306.09663933135295
Energy: 11.585902912388025
Energy: 7.494984548657651
Energy: -143.433518598322
Energy: -305.006304721518
Energy: -143.433518598322
Energy: 6.713518348074858
Energy: -143.40934500682783
Energy: 6.373627097309707
Energy: -143.40934500683505
Energy: -308.90035938006656
Energy: -136.79257999985333
Energy: -149.3033901087123
Energy: -136.79257999985333
Energy: -149.5283521991625
Energy: 13.788493314660583
Energy: -308.50036269575605
Energy: 13.788493314659794
Energy: 7.961435685918451
Energy: -149.76594940452674
Energy: -149.6817341487568
Energy: -149.76594940452674
Energy: -307.9147321096702
Energy: -149.26791698462318
Energy: -309.1025113550889
Energy: -149.26791698462318
Energy: 12.973247347981426
Energy: 12.757239972935274
Energy: -146.03801108016077
Energy: 12.75723997293462
Energy: 10.610807496874239
Energy: -149.2057003723444
Energy: -465.16290620081156
Energy: -149.2057003723444

minimum gb energy = -465.16290620081156 eV
minimum distance =  2.36120274182551 Angstroms
sigma value = 73


========================================
theta = 43.60281897270362
========================================

Energy: 6.216526202807638
Energy: -243.2192985586434
Energy: -478.81497845578934
Energy: -243.2192985586434
Energy: 7.356732035921807
Energy: -241.90050283187622
Energy: 6.374325086860728
Energy: -241.90050283187622
Energy: 7.759639918055986
Energy: -240.88948380058525
Energy: 6.316763601968995
Energy: -240.88948380058525
Energy: -242.92116023794685
Energy: -242.8986504396125
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Energy: -242.89865043961368
Energy: -492.2473438338959
Energy: -242.87200991392018
Energy: 9.820031811519165
Energy: -242.87200991391674
Energy: 6.9143218089675695
Energy: -236.4477461294122
Energy: -242.33252044096156
Energy: -236.44774612941103
Energy: 8.210468359780428
Energy: 8.717868088150352
Energy: -243.58999746966288
Energy: 8.717868088149208
Energy: 6.250256974084691
Energy: -241.924078502488
Energy: 7.947707662317255
Energy: -241.924078502488
Energy: -487.00751612846096
Energy: -242.84279464292803
Energy: -494.8581366683448
Energy: -242.84279464292803
Energy: 7.810761764944429
Energy: 6.939736319478079
Energy: -493.8666007117212
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Energy: 6.269742149263752
Energy: 8.13928029324435
Energy: -483.87284638405407
Energy: 8.13928029324435
Energy: -493.6359224648809
Energy: 13.962065519713292
Energy: 6.976265609949182
Energy: 13.962065519713292
Energy: 6.33074893853777
Energy: -242.87137261801058
Energy: -242.36974607080268
Energy: -242.87137261801058
Energy: -242.38843759939908
Energy: -233.2925680549519
Energy: 6.6756711370225235
Energy: -233.29256805494958
Energy: 5.893759112979261
Energy: -241.7273722076218
Energy: -492.425139207857
Energy: -241.72737220762295
Energy: 8.040528761474283
Energy: 8.703322721731722
Energy: 7.062600350417861
Energy: 8.703322721731722
Energy: 7.568325972824279
Energy: -241.58191737316557
Energy: 6.6923496236151125
Energy: -241.58191737316557
Energy: -244.06742061983704
Energy: 12.486897995755658
Energy: -492.96677560519834
Energy: 12.4868979957568
Energy: 6.896887280939743
Energy: -242.7637218946045
Energy: -493.9272035475894
Energy: -242.7637218946045
Energy: -241.59594580040203
Energy: 12.853898988650931
Energy: -493.1309632344355
Energy: 12.853898988650931
Energy: -493.08240385506934
Energy: -243.24433736046186
Energy: -494.43522600263816
Energy: -243.24433736046186
Energy: 6.336389455910754
Energy: 8.054855261389394
Energy: -241.0302212126551
Energy: 8.05485526138825

minimum gb energy = -494.8581366683448 eV
minimum distance =  2.34758089526077 Angstroms
sigma value = 7


========================================
theta = 46.39718102729638
========================================

Energy: 6.158883898598262
Energy: -169.33457901299803
Energy: -339.155859946738
Energy: -169.33457901300054
Energy: -160.3608947651143
Energy: 8.879230933725294
Energy: -347.57656414850777
Energy: 8.879230933724484
Energy: -170.19841842597103
Energy: -169.13696161842572
Energy: -346.14564663197046
Energy: -169.1369616184281
Energy: -169.6021106119388
Energy: -167.6304217952516
Energy: -346.27185295123456
Energy: -167.6304217952532
Energy: -163.65031132530368
Energy: 7.939378264037729
Energy: -336.54445641398326
Energy: 7.939378264036113
Energy: -170.93752232795381
Energy: -168.66542348130162
Energy: -346.3369076320408
Energy: -168.66542348130235
Energy: -169.05890380984653
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Energy: -169.1844651317409
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Energy: -169.31428809420927
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Energy: 7.991363428377163
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Energy: 8.821727218491404
Energy: 9.052059259126839
Energy: -170.56955005714144
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Energy: -162.99598818882924
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Energy: -169.04910604640193
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Energy: 6.573744376611008
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Energy: -165.3209073627803
Energy: -169.33312156622893
Energy: -166.86460138774456
Energy: -144.512843639449
Energy: -169.22068101208856
Energy: -144.51284363947897
Energy: -346.5580359369087
Energy: -169.17135969226393
Energy: -168.73741584940464
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Energy: -170.1528158070344
Energy: -168.99755549452408
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Energy: 7.0746587923380995
Energy: -169.03261722306573
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Energy: -169.03261722306812
Energy: 6.767744664583897
Energy: -168.50049557790234
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Energy: -163.9845549757482
Energy: -347.37866401503805
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Energy: -164.7653998438224
Energy: 9.916309833710569
Energy: 8.054449509394704
Energy: 9.916309833711377
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Energy: -169.0099381950906
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Energy: -169.00993819508898
Energy: -166.40949130864053
Energy: -346.71364051094804
Energy: 10.05931187794165
Energy: -346.71364051094804
Energy: -346.35083883037686
Energy: 8.121846128066133
Energy: -170.3616333145394
Energy: 8.12184612806694
Energy: -158.26888981390084
Energy: -345.6410837262386
Energy: 8.017272710911172
Energy: -345.6410837262386
Energy: -347.0817476908461
Energy: -167.87226944874394
Energy: -168.76620793495175
Energy: -167.87226944874305
Energy: -346.48244763142264
Energy: -346.20631758235623
Energy: -700.9825807480147
Energy: -346.2063175823481
Energy: -347.80195574546354
Energy: -168.71596872602714
Energy: -167.68155890352935
Energy: -168.71596872602714
Energy: -163.7093105764623
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Energy: -700.4165466972765
Energy: -167.8195472601594
Energy: -347.8084369119548
Energy: -168.61795669062795
Energy: -168.19174455425068
Energy: -168.61795669062795

minimum gb energy = -700.9825807480147 eV
minimum distance =  2.33648566615753 Angstroms
sigma value = 29


========================================
theta = 53.13010235415598
========================================

Energy: 5.612222010165796
Energy: -1200.103109349977
Energy: -591.1348328723292
Energy: -1200.103109349977
Energy: 6.902155405227202
Energy: -595.9269795762933
Energy: 6.7692421832940175
Energy: -595.9269795762933
Energy: -1200.976632627633
Energy: 6.409820325252543
Energy: -596.0988157993406
Energy: 6.409820325249788
Energy: -595.261566730713
Energy: 7.189648971227245
Energy: -596.7828258456765
Energy: 7.189648971224491
Energy: 5.612102135674874
Energy: -593.7753013797334
Energy: -1199.7751893780699
Energy: -593.775301379728
Energy: 5.964618522389714
Energy: 7.204168775879008
Energy: 5.9638884012018964
Energy: 7.204168775879008
Energy: 7.648922280461653
Energy: -596.508662148883
Energy: 5.6108809689024675
Energy: -596.5086621488857
Energy: 6.4833779904762565
Energy: 7.189757727273262
Energy: 5.607787294437988
Energy: 7.189757727265001
Energy: -596.0993670658683
Energy: 7.70498109202168
Energy: 8.363161160942783
Energy: 7.70498109202168

minimum gb energy = -1200.976632627633 eV
minimum distance =  2.45862768509166 Angstroms
sigma value = 5


========================================
theta = 59.48976259388444
========================================

Energy: -105.16799971916554
Energy: -160.11170799596303
Energy: -322.18523325431494
Energy: -160.11170799596303
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Energy: 7.898687603177117
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Energy: -156.82087770969034
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Energy: -160.79090972442575
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Energy: -320.94021908198266
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Energy: -160.33742943896422
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Energy: 10.319987145746593
Energy: 6.4134799403060425
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Energy: -159.6147948082028
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Energy: -327.8663324461073
Energy: 14.23092482913484
Energy: -328.97556696966313
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Energy: -158.59915746804796
Energy: 8.561468507584697
Energy: -324.53224354465306
Energy: -159.2602074038766
Energy: 6.024339273728743
Energy: -159.26020740386895
Energy: -328.7480019395827
Energy: 8.665905847028407
Energy: 7.988037724497983
Energy: 8.665905847029103
Energy: -238.01642773493603
Energy: 1816.103852152554
Energy: -160.58332226893938
Energy: 1816.103852152554
Energy: -161.61790928439873
Energy: -157.9383487656256
Energy: 8.369793268612275
Energy: -157.9383487656256
Energy: -159.97846702473677
Energy: 7.971856339466404
Energy: -160.72094180482395
Energy: 7.971856339466404
Energy: 6.488285071334959
Energy: -158.7975740191085
Energy: 13.792591144457607
Energy: -158.79757401953614

minimum gb energy = -329.1975196978509 eV
minimum distance =  2.28557442764619 Angstroms
sigma value = 1


========================================
theta = 61.92751306414704
========================================

Energy: -122.62560584387278
Energy: -223.36929750645965
Energy: -421.8722746619753
Energy: -223.36929750646073
Energy: -223.32203244016483
Energy: -213.44348505848473
Energy: -222.6110565866227
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Energy: -225.94797926582436
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Energy: -438.60320319733506
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Energy: -222.81344290639626
Energy: 8.595980597193874
Energy: -222.97431195335912
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Energy: 5.379465994355724
Energy: -223.1407939157601
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Energy: -223.1407939157601
Energy: -223.34372378732968
Energy: 17.72285066120597
Energy: -222.74296537505995
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Energy: -455.4242239578009
Energy: -224.05264186133476
Energy: -214.82322892168477
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Energy: -225.92769641760904
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Energy: -212.7089943912389
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Energy: -224.5758326291151
Energy: -218.20809616059074
Energy: -213.99750892411416
Energy: -218.20809616059074
Energy: -225.32556660377318
Energy: -222.1529257856076
Energy: -211.58835670565264
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Energy: 9.295309840446885
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Energy: -444.91007129666383
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Energy: 5.38491995450459
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Energy: -222.7744252697266
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Energy: -454.59315206918154
Energy: 9.278690317850872
Energy: -446.51191299634803
Energy: 9.278690317850872
Energy: -222.9820741670757
Energy: -216.60088390725798
Energy: -457.0666067528123
Energy: -216.60088390725906
Energy: 5.560085226251463
Energy: -222.3249579386603
Energy: -434.4220822237003
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Energy: -223.31032377281872
Energy: 2278.290425566548
Energy: -225.07745449051208
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Energy: -223.3220324401691
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Energy: -222.61105658662376
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Energy: -225.94797926582226
Energy: 8.554656559064744
Energy: -438.60320319733506
Energy: 8.554656559065801
Energy: -222.81344290639626
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Energy: -222.97431195335912
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Energy: 5.379465994356781
Energy: -223.1407939157601
Energy: -218.9238059993909
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Energy: -223.34372378733076
Energy: 17.722850661204916
Energy: -222.7429653750251
Energy: 17.722850661204916
Energy: -455.4242239578009
Energy: -224.0526418613326
Energy: -214.82322892162983
Energy: -224.05264186133476

minimum gb energy = -457.0666067528123 eV
minimum distance =  2.36704042290881 Angstroms
sigma value = 17


========================================
theta = 64.01076641616699
========================================

Energy: -136.2954203839685
Energy: 8.808207629756886
Energy: 21.69681665619093
Energy: 8.808207629756886
Energy: -278.18676452268534
Energy: 14.94114545331946
Energy: 5.650635463335123
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Energy: -137.0869081463296
Energy: 7.531042589883833
Energy: -135.74778146628972
Energy: 7.531042589883833
Energy: -278.730937341655
Energy: -125.00107707597634
Energy: -136.6614834526182
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Energy: -137.03938886287474
Energy: 9.24918733660019
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Energy: 9.24918733660019
Energy: -136.22866012819614
Energy: -130.15114742471442
Energy: -136.0632522206579
Energy: -130.15114742471442
Energy: -135.23716429467237
Energy: -133.76564890371841
Energy: 7.4211338820805794
Energy: -133.76564890371841
Energy: -135.403336328205
Energy: -132.36857499278503
Energy: 7.747600625006369
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Energy: -136.70882436217755
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Energy: -132.72737080971552
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Energy: -421.8245040638835
Energy: 8.941739927305061
Energy: 7.988724369611562
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Energy: 8.650381738057888
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Energy: -134.28259404279382
Energy: -134.94109904150034
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Energy: -421.16252943990344
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Energy: 8.940386613700541
Energy: -137.32202760981727
Energy: 8.940386613700541
Energy: -279.7296685439291
Energy: -131.27408221134766
Energy: 10.610032235776519
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Energy: -131.32524087447942
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Energy: 6.47289531226778
Energy: -132.8848126918765
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Energy: -277.9073184928256
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Energy: -278.2924441118339
Energy: 8.919454365638847
Energy: -137.36635847960142
Energy: 8.919454365638847
Energy: -136.4480849576043
Energy: -130.65109181724767
Energy: -276.9173501242
Energy: -130.65109181724767
Energy: -128.63852511083755
Energy: -134.34249378679365
Energy: -135.5912943512122
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Energy: 9.357211171831143
Energy: 1414.7872491847293
Energy: -136.67612889115182
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Energy: 7.055180568721562
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Energy: -134.6426207199007
Energy: -279.20655641197476
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Energy: -130.22764661632354
Energy: -134.19591704029432
Energy: 12.554806065286732
Energy: -134.19591704029432
Energy: -278.34754948717836
Energy: 1410.1230280886398
Energy: -137.2700840307212
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Energy: -134.42506853868818
Energy: -120.98016147489871
Energy: -134.42506853868818
Energy: -134.4930860470825
Energy: 1409.4049815968706
Energy: -133.3537812831508
Energy: 1409.4049815968706

minimum gb energy = -422.55919993593415 eV
minimum distance =  1.94863610968577 Angstroms
sigma value = 89


========================================
theta = 67.38013505195957
========================================

Energy: 4.708363502037846
Energy: -366.22324864187516
Energy: 8.84780340837427
Energy: -366.22324864187516
Energy: -366.4490285127512
Energy: 9.069455194585359
Energy: -368.7608329818995
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Energy: 6.170419954857596
Energy: -739.8998149036735
Energy: 10.083412825126388
Energy: -739.8998149036735
Energy: 7.064008614800568
Energy: -359.20957761132473
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Energy: -365.89034088202357
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Energy: 9.27270164145626
Energy: -362.14852467837466
Energy: 4.738978819073983
Energy: -362.14852467837466
Energy: 5.508718668833504
Energy: -365.39326411856734
Energy: -352.14116189404217
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Energy: -368.6534603615458
Energy: 10.710775771772392
Energy: -367.607583662142
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Energy: 5.626301926147892
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Energy: -366.5731007414725
Energy: -367.882645287324
Energy: -367.77773861084654
Energy: -733.9850254207498
Energy: 5.602605068400678
Energy: -733.9850254207483
Energy: 5.5281535834259765
Energy: -740.2789441269626
Energy: 4.852140381851067
Energy: -740.2789441269626
Energy: 5.652251753396371
Energy: 9.690761717049257
Energy: -742.5080738478342
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Energy: 5.467734824451086
Energy: -365.32951774711734
Energy: -742.9485451384373
Energy: -365.32951774711734
Energy: 5.469173706663271
Energy: -362.7246933632541
Energy: 5.761242598584333
Energy: -362.7246933632541
Energy: 6.057735642779861
Energy: -366.8961790298314
Energy: 6.59778757777005
Energy: -366.8961790298314

minimum gb energy = -742.9485451384373 eV
minimum distance =  2.26207542482116 Angstroms
sigma value = 13


========================================
theta = 71.07535558394876
========================================

Energy: -149.65795415442562
Energy: -148.28534331061402
Energy: 21.74627052765836
Energy: -148.28534331061402
Energy: 8.051017792490782
Energy: -144.97935899742396
Energy: -151.5298209308741
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Energy: -147.9998751320125
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Energy: 15.131756437168862
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Energy: 22.372836773252597
Energy: -145.40419140324494
Energy: -307.8180993496875
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Energy: -308.08176650209003
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Energy: -149.09463448127696
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Energy: -150.58877918243564
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Energy: -149.48940470151257
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Energy: -149.48940470151257
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Energy: -307.865818791282
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Energy: -151.27276390375204
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Energy: -145.74703384550568
Energy: -303.3301275453385
Energy: -145.74703384550568
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Energy: -307.2717125669398
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Energy: -150.80904028098564
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Energy: 9.103699976538271
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Energy: -306.22261440122804
Energy: -148.11683275630526
Energy: 23.354878671828693
Energy: -106.85894577842332
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Energy: -106.85894578219458
Energy: -149.9653780549862
Energy: -148.25790277278142
Energy: -188.86232313394544
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Energy: 22.383141429173673
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Energy: -151.57403419103701
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Energy: 15.151397295262315
Energy: 8.74458193902944
Energy: -151.67706227608448
Energy: 8.74458193902944

minimum gb energy = -463.67516650986005 eV
minimum distance =  2.35474162954734 Angstroms
sigma value = 37


========================================
theta = 73.73979529168804
========================================

Energy: 5.9233730449084545
Energy: 4.365015856643057
Energy: 23.306041231674087
Energy: 4.36501585664552
Energy: 7.481879256549174
Energy: -259.71332894416685
Energy: -263.3273384166365
Energy: -259.7133289441656
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Energy: -528.3872739852646
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Energy: 9.828934206235873
Energy: 7.42803943672071
Energy: 7.666227112370713
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Energy: -261.3221842013581
Energy: -532.4902824376761
Energy: -261.32218420135683
Energy: 7.236233237539752
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Energy: -525.3136198496529
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Energy: -532.8236811632495
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Energy: -263.947887641536
Energy: -533.4681958864325

minimum gb energy = -534.9300813025541 eV
minimum distance =  2.32488567334213 Angstroms
sigma value = 25


========================================
theta = 77.31961650818018
========================================

Energy: -416.49598119279796
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Energy: 22.345881891348252
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Energy: -202.2463330630894
Energy: -204.02849432419836
Energy: -202.2463330630894
Energy: -205.79433255902032
Energy: -202.39923011521316
Energy: 4.875297090275052
Energy: -202.39923011521222
Energy: -199.85781929866363
Energy: -201.7997352038389
Energy: -203.80759955345422
Energy: -201.79973520383797
Energy: -206.26058108837051
Energy: -202.32721311180399
Energy: -205.946784156402
Energy: -202.32721311180495

minimum gb energy = -417.37500596017173 eV
minimum distance =  2.3868171890908 Angstroms
sigma value = 41


========================================
theta = 79.61114218453038
========================================

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Energy: -165.98192326048175
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Energy: -335.33919500598836
Energy: 5.013475746065586
Energy: -335.3391950059807

minimum gb energy = -643.4739553284543 eV
minimum distance =  2.13119185231735 Angstroms
sigma value = 15


========================================
theta = 81.20258929000894
========================================

Energy: -286.26129017127164
Energy: 2874.847745481087
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Energy: -133.65440717038697
Energy: -282.5672115195187
Energy: -133.65440717038697

minimum gb energy = -425.0771926097681 eV
minimum distance =  1.85425972009693 Angstroms
sigma value = 85


========================================
theta = 82.3718503314193
========================================

Energy: 5.1927619177548925
Energy: 1253.338260255752
Energy: 12.658650112444567
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Energy: -56.56815533590056
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Energy: -120.2153655082425
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Energy: 10.64056410196321
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Energy: -116.13854244726159
Energy: -114.67427352667724
Energy: 7.243567818935038
Energy: -114.67427352667724

minimum gb energy = -481.17378001548525 eV
minimum distance =  1.93361087174508 Angstroms
sigma value = 113


========================================
theta = 90.0
========================================

Energy: -0.04556979693706657
Energy: -1901.9416052839158
Energy: 5.280280782005287
Energy: -1901.9416052839158
Energy: 3.884588879266595
Energy: 7.481285967096201
Energy: 1.640378324087676
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Energy: -0.04556979694142144
Energy: -1901.9416052839158
Energy: 5.280280782005287
Energy: -1901.9416052839158
Energy: 3.884588879266595
Energy: 7.481285967091846
Energy: 1.6403777690542156
Energy: 7.481285967096201
Energy: -0.04556979693706657
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Energy: 5.280280782005287
Energy: -1901.9416052839158
Energy: 3.884588879266595
Energy: 7.481285967091846
Energy: 1.6403782662328668
Energy: 7.481285967096201

minimum gb energy = -1901.9416052839158 eV
minimum distance =  2.54264134890591 Angstroms
sigma value = 1