Model name: model_name=Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.522514119744301
cohesive_energy=4.283954346198121
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=180.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[5.41683102542328e-20, 2.48973442393698e-19, 3.84366981026502e-19, 4.2615975852439194e-19, 4.75500390145056e-19, 5.218882102292579e-19, 5.62182952574358e-19, 5.92210947048786e-19, 6.13508681044548e-19, 6.279426903402539e-19, 6.36652122522678e-19, 6.415676004357899e-19, 6.46196288731416e-19, 6.526466518599e-19, 6.59362976309628e-19, 6.653759452170299e-19, 6.70437221203836e-19, 6.746333218082819e-19, 6.78158110403082e-19, 6.81120534999348e-19, 6.8347253029806e-19, 6.85108352641374e-19, 6.86024797676022e-19, 6.86311587293508e-19, 6.860296042059239e-19, 6.851323852908839e-19, 6.836359523147279e-19, 6.81615607579254e-19, 6.791514599161619e-19, 6.7627074632823e-19, 6.7285811009781e-19, 6.678320819969519e-19, 6.580123414071659e-19, 6.36874825074804e-19, 6.066177193417139e-19, 5.653889080189919e-19, 5.09447308666248e-19, 4.5607560063444e-19, 4.1340963687101995e-19, 3.6413789884561797e-19, 2.48371023979314e-19, -9.271427680332179e-20, -1.113621708641112e-18, -3.49545274063146e-18, -7.78766792135112e-18, -1.438128166268106e-17, -2.3225472921790798e-17, -3.58281943248348e-17, -5.76937397196864e-17, -7.09886014286184e-17, -7.09998166650564e-17, -7.10643843834066e-17, -7.1257606885467e-17, -7.16648801858298e-17]
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.01740213395111829
Energy: 38.399517964365046
Energy: 0.0183443706199998
Energy: 0.0198586092487628
Energy: 35.08838180499303
Energy: 0.01817420122459307
Energy: 38.72139917568299
Energy: -0.7022380904239678
Energy: -0.6906437172825262
Energy: -0.7110535687207931
Energy: -0.7029923790809673
Energy: -0.707846392692325
Energy: 0.018344370618054745
Energy: -0.6867363600372507
Energy: -0.6417726014673044
Energy: 0.018337215265077603
Energy: -0.5735822189577034
Energy: -0.6848821174802509
Energy: 0.019858609249386684
Energy: -0.6983779704154837
Energy: 0.01833721526669237
Energy: 0.02188516231671907
Energy: -0.6970153529546951
Energy: 0.01816211451129375
Energy: 33.540778691473065
Energy: -0.7001905427588874
Energy: -0.714256630441769
Energy: -0.6936900809961015
Energy: -0.6854438087239618
Energy: -0.6977073517954304
Energy: 0.01817420122558395
Energy: -0.702757386878929
Energy: -0.7030014546699296
Energy: 0.01816211451129375
Energy: -0.6921947215270519
Energy: 0.0185324402114712

minimum gb energy = -0.714256630441769 eV
minimum distance =  2.48361553426132 Angstroms
sigma value = 1


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

Energy: -1.49722656646408
Energy: 8.078192280276681
Energy: -1.543753766745091
Energy: -1.3587167736304466
Energy: 7.7827796073906566
Energy: -1.9081936552579828
Energy: -1.5605274315093427
Energy: -1.4767684501812381
Energy: -1.5653932275701052
Energy: -1.862619988884093
Energy: -1.849768325061636
Energy: -1.824667251673843
Energy: -1.560734999506548
Energy: -1.7438054959496823
Energy: -1.6454332788587622
Energy: -1.9403806791661236
Energy: -1.5995934442662054
Energy: -1.635752802014011
Energy: -1.906892647519616
Energy: -1.7079022168943188
Energy: -2.144983007959648
Energy: -1.9283782439175345
Energy: -1.2779239193885334
Energy: -1.9278568142503334
Energy: -2.040206906903623
Energy: -2.220355025994321
Energy: -2.216168284520354
Energy: -1.9784508221096544
Energy: -1.799125739203575
Energy: -1.923608442608621
Energy: -1.9476489822136172
Energy: -1.958100837679573
Energy: -1.955866909642252
Energy: -1.7150467170904877
Energy: -1.9424448846414768
Energy: -2.0392083378727333
Energy: 0.8231013870515232
Energy: -1.875951493402568
Energy: -1.9771224167267631
Energy: -1.7819901538130254
Energy: -1.8660838527002677
Energy: -1.9762788918861343
Energy: -2.229957635861552
Energy: -1.7520649078722275
Energy: -1.7042975886655467
Energy: -2.0823126361959763
Energy: -1.784222993439194
Energy: -2.1599747529284437
Energy: 0.4880336600804718
Energy: -1.8664961908423399
Energy: -2.0309172214567144
Energy: -1.9501175130793136
Energy: -1.8736113864301929
Energy: -1.99687919094548
Energy: 0.5155041982605582
Energy: -1.7783656879613088
Energy: -1.7837162051561188
Energy: -2.002100058363941
Energy: -1.8550727133536087
Energy: -2.067330001264891
Energy: -1.6427572826674206
Energy: -2.2137524803691826
Energy: -1.6775502784365999
Energy: -1.5313638437716837
Energy: -1.8102424904650916
Energy: -1.2443563727930047
Energy: 0.412383872143449
Energy: -1.8853636495616033
Energy: -1.9800779987775763
Energy: -1.6816112716737348
Energy: -1.5641252606388065
Energy: -1.9578168453824498
Energy: 0.36965953552480285
Energy: -1.9855343746602019
Energy: -1.5985379141676264
Energy: -1.7702917372367226
Energy: -1.620084778874869
Energy: -1.2710434178726517
Energy: -1.6913755046227936
Energy: -1.9490601038878559
Energy: -1.7612759452900915
Energy: -1.6380543224033206
Energy: -1.9997220233244697
Energy: -1.8536550324189194
Energy: -1.5238610212344044
Energy: -2.0756095955810645
Energy: -1.7285118189823878
Energy: -1.662899752743541
Energy: -1.9282976752880014
Energy: -1.8299912600690245
Energy: 0.4395698635642402
Energy: -1.8478164284860765
Energy: -1.8489299490009472
Energy: -1.5066317308238544
Energy: -1.7939140511050726
Energy: -1.9020837728771192
Energy: -1.8184385054949073
Energy: -2.0038583140092845
Energy: -1.904966611638516
Energy: -1.7993629398870408
Energy: -1.9861599828265326
Energy: -2.029599652023928
Energy: 0.6403297973532298
Energy: -1.8899743249144647
Energy: -1.9107533878088918
Energy: -1.942958669210231
Energy: -1.7656472173597921
Energy: -1.8968638809440752
Energy: -1.7905354719595692
Energy: -1.9835704495162145
Energy: -1.9096616004624067
Energy: -2.027572991917144
Energy: -2.1822433442663898
Energy: -1.9087826751197565
Energy: 0.8982315436140259
Energy: -2.066305591224216
Energy: -1.9628893555800013
Energy: -1.9947839896914028
Energy: -2.050518345424633
Energy: -2.020397144676481
Energy: 0.9721676064972086
Energy: -1.444039154320854
Energy: -2.1377364948676445
Energy: -1.7825582754881248
Energy: -1.9444390745764288
Energy: -2.1291254474593577
Energy: 0.9324104981225031
Energy: -1.8473102262891758
Energy: -2.0116919380510256
Energy: -1.8998325119282407
Energy: -1.9050539864113205
Energy: -1.8389192334564823
Energy: -1.6826057745473362
Energy: -1.734755891517858
Energy: -1.7478777300854011
Energy: -1.750684365110806
Energy: -1.984539564685944
Energy: -1.800594726803079

minimum gb energy = -2.229957635861552 eV
minimum distance =  2.27268409792815 Angstroms
sigma value = 33


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

Energy: 1.734091070879177
Energy: 5.142865764928045
Energy: -1.249549995137831
Energy: -1.1999418010691876
Energy: 5.056254312394536
Energy: -1.5478266511711485
Energy: -1.1282765719514112
Energy: -1.5300979802414698
Energy: -1.4968277751345622
Energy: -1.1987193189339176
Energy: -1.5853091166867848
Energy: -1.422028933702096
Energy: -1.1162207085936642
Energy: -1.383838094937568
Energy: -1.5357391049830795
Energy: -1.1882148533237322
Energy: -1.1099579261740493
Energy: -1.064116989092423
Energy: -1.1632457751514271
Energy: -1.4910989180941399
Energy: -1.7409075244713752
Energy: -1.3670269823144021
Energy: -2.1215346144098155
Energy: -1.244663859843832
Energy: -1.0611872089938104
Energy: -1.3698803774086208
Energy: -1.3065864666732259
Energy: -1.18702174566534
Energy: -1.412031778106128
Energy: -1.083905323726859
Energy: -0.9108345727636843
Energy: -1.360173258183738
Energy: -1.2049170486163594
Energy: -1.1951603892425784
Energy: -1.4723546694877936
Energy: -1.3879081377068372
Energy: -0.8537104519219939
Energy: -1.2639280580387828
Energy: -1.338870240719391
Energy: -1.103861799563538
Energy: -1.2307857505505153
Energy: -1.0173791777583652
Energy: -1.120963696905246
Energy: -1.3981807982867005
Energy: -1.327823235683738
Energy: -1.236599209627175
Energy: -1.4052884555609348
Energy: -1.3259798981078914
Energy: -1.0563428645520188
Energy: -1.4070780546997639
Energy: -1.2983674800649836
Energy: -1.1821080303026166
Energy: -1.4164731655669063
Energy: -1.3156643108679846
Energy: -1.394528378525502
Energy: -1.0075177039376615
Energy: -1.0791166810167
Energy: -0.9527858666022737
Energy: -1.1906279648331386
Energy: -1.0852034350754172
Energy: -1.0779896144369783
Energy: -1.2278302134510681
Energy: -1.3240159432053444
Energy: -1.1220380189511454
Energy: -1.2682832884584414
Energy: -1.475125984289456
Energy: -1.1375191316764754
Energy: -1.0957572393869242
Energy: -1.2938050242220596
Energy: -1.1935996122026187
Energy: -1.03365562085156
Energy: -1.2678527582058767
Energy: -1.0924869843528466
Energy: -1.1770260869849318
Energy: -1.3544598786058732
Energy: -1.1920502586391426
Energy: -1.0276174960780535
Energy: -1.2096949244254989
Energy: -1.1672152932958115
Energy: -1.1647350887316206
Energy: -1.2071599741353072
Energy: -1.2473993689822302
Energy: -1.3230987913464918
Energy: -1.0127040688827489
Energy: -1.4374684331764482
Energy: -0.9993365884922236
Energy: -1.0548229560023727
Energy: -1.0747009714174345
Energy: -0.9733454677424145
Energy: -1.100685832158286
Energy: -1.0592609001662356
Energy: -0.9341177491165921
Energy: -1.4486227463202532
Energy: -1.184308922718843
Energy: -1.0779505307454278
Energy: -1.4185347885477755
Energy: -1.184445006967006
Energy: -1.1121158814708256
Energy: -0.9278927582891198
Energy: -0.9074953812566059
Energy: -1.0364596797050079
Energy: -1.145070674265537
Energy: -1.2801602566414751
Energy: -1.5301890337139854
Energy: -1.5475393225075413
Energy: -1.352735375184613
Energy: -1.6051500229891333
Energy: -1.5041055985337126
Energy: -1.2115617647122376
Energy: -1.5105415088955225
Energy: -1.5546976406878779
Energy: -1.4720373895726473
Energy: -1.3522091591773102
Energy: -1.642755909976742
Energy: -1.1002676495399208
Energy: -1.1528375499406085
Energy: -1.1094300474320364
Energy: -1.1667070471999645
Energy: -1.0903560191435477
Energy: -1.3450465933497155
Energy: -0.994693672254124
Energy: -1.440578383908531
Energy: -1.4234473547601645
Energy: -0.7200374007720628
Energy: -1.2817596492047258
Energy: -1.5779527059398157
Energy: -1.0581125703127192
Energy: -1.5006810849624805
Energy: -1.3937957354613248
Energy: -1.0066439125168745
Energy: -1.561831068970996
Energy: -1.2840556601183295
Energy: -1.105661218401364
Energy: -1.5206712754507083
Energy: -1.493288268765633
Energy: -1.041264171379776
Energy: -1.4318456491571006
Energy: -1.4480792801131832
Energy: -1.4247981618268153
Energy: -2.1996365606675288
Energy: -2.068133171850595
Energy: -1.2105462691492515
Energy: -2.2445227889925037
Energy: -1.173592104830537
Energy: -1.025246141808114
Energy: -1.5114911150857357
Energy: -1.1389177337672831
Energy: -1.2600088265028426
Energy: -1.8779616129935173
Energy: -1.297533229901821
Energy: -1.1157041966992078
Energy: -1.5411664201689361
Energy: -1.1764223424860603
Energy: -0.9506489608256724
Energy: -1.387298155716556
Energy: -1.560481846154512
Energy: -0.7634014765045161
Energy: -1.0875112417197275
Energy: -1.174447267616505
Energy: -0.8535593774972611
Energy: -0.9228690539016676
Energy: -0.7618280114255297
Energy: -1.4221806877066805
Energy: -1.7295938922394916
Energy: -1.2375978835596597
Energy: -1.1249876839773008
Energy: -1.7036628060003565
Energy: -1.2025875906163979
Energy: -1.4738900339366416
Energy: -1.4803016836155416
Energy: -1.6057884552263435
Energy: -1.365498220425471
Energy: -1.4930430422448797
Energy: -1.2802930507625925
Energy: -1.1543567458760977
Energy: -1.1137408564201685
Energy: -1.1734753491421916
Energy: -1.2533828205407285
Energy: -1.2551621679345153
Energy: -1.0214477233386028
Energy: -1.1624790885464293
Energy: -0.8131090412581649
Energy: -1.0333494955240468
Energy: -1.0126754701888954
Energy: -1.1497535774802992
Energy: -1.0817890154795822
Energy: -1.042288897217323
Energy: -1.1265132721975943
Energy: -1.3911208924952638
Energy: -1.3203628607196691
Energy: -0.9926738978946926
Energy: -1.2745026632442915
Energy: -0.8025332827662398
Energy: -1.2069880088682745
Energy: -1.045459601654301
Energy: -1.3534434007383334
Energy: -1.1969189450962057
Energy: -1.3924236217542842
Energy: -1.1381917458097652
Energy: -1.3738233125248407
Energy: -1.3091978091996543
Energy: -1.4506427450489328
Energy: -1.2831973824069633
Energy: -1.128006635334944
Energy: -1.2788965592947694
Energy: -1.0256127628130234
Energy: -1.0305164901283523
Energy: -1.4125754166552271
Energy: -1.2549526690380066
Energy: -1.0228302735465926
Energy: -0.8582430426014106
Energy: -1.2108708759618436
Energy: -1.4092555469234964
Energy: -1.4134714063560903
Energy: -1.1646264547044078
Energy: -1.3412466160817378
Energy: -0.913620193300698
Energy: -1.0969648515873385
Energy: -1.3265641997677224
Energy: -1.1551618365960834
Energy: -1.3123244763678668
Energy: -1.4205450123041796
Energy: -1.0997924014160958
Energy: -0.9641758630357541
Energy: -1.212022946384307
Energy: -1.1635447281612756
Energy: -1.3877383708415214
Energy: -1.0679857251591582
Energy: -1.3377675948740235
Energy: -1.0561446065313862
Energy: -1.3491992661397547
Energy: -1.6353601483094444
Energy: -1.3041845462841624
Energy: -1.5902503483865933
Energy: -1.4228223261059734
Energy: -1.2935856543001996
Energy: -1.5115477676884077
Energy: -1.3089269345759884
Energy: -1.307005080293904
Energy: -1.4920268842193365
Energy: -0.9515378226449345
Energy: -1.269810416361446
Energy: -1.3767980412320984
Energy: -1.1985326962632459
Energy: -1.2541122249078145
Energy: -1.2748073295377336

minimum gb energy = -2.2445227889925037 eV
minimum distance =  2.21137675137738 Angstroms
sigma value = 51


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

Energy: -0.6347084548263829
Energy: 8.964549402674004
Energy: -0.6191280231678368
Energy: -1.5942005184361485
Energy: 9.471539694819713
Energy: -0.8126226820212034
Energy: -0.95618072480214
Energy: -0.8644078308583898
Energy: -0.8178822560242865
Energy: -0.8237448680881573
Energy: -0.7383479149768758
Energy: -0.9390912645921784
Energy: -0.9385220823304745
Energy: -0.7474428069143878
Energy: -0.7452506858203007
Energy: -1.039921819913789
Energy: -0.8078719743213696
Energy: -0.7766464831060425
Energy: -0.8608588294116902
Energy: -0.8945791041259135
Energy: -0.7194954744076622
Energy: -1.2568603462419143
Energy: -0.6927701352696689
Energy: -0.5178418352064101
Energy: -0.921001583915627
Energy: -1.0212493450718299
Energy: -1.0091938959132016
Energy: -0.9654847791545074
Energy: -1.0198988637804278
Energy: -1.0369033992440522
Energy: 0.7698963406930209
Energy: -1.0236849517072248
Energy: -1.0228514085578337
Energy: -0.8728523786348168
Energy: -1.064611773108865
Energy: -1.0537728278195835
Energy: 0.7642705006781335
Energy: -1.0021699337849712
Energy: -1.0914230245448369
Energy: -0.8887218565823267
Energy: -0.9768042675512537
Energy: -1.0486421706119837
Energy: -0.9788265817738311
Energy: -0.7867615123594175
Energy: -0.7957054944750233
Energy: -0.992889773197678
Energy: -0.6631251527042185
Energy: -0.8075112977165723
Energy: 0.5212744701934015
Energy: -0.7190913828186578
Energy: -0.7490709100083568
Energy: -0.7060196763605694
Energy: -0.5522993155419855
Energy: -0.9879180464154089
Energy: -0.6440376035152762
Energy: -0.8723955197904969
Energy: -0.8997437380635853
Energy: -0.5958401830340881
Energy: -0.8649513608705839
Energy: -0.7696034350818229
Energy: -0.7548340709938236
Energy: -0.741218107682923
Energy: -0.7603706275373426
Energy: -1.0377617233171226
Energy: -0.9893223656619338
Energy: -0.8705379561594976
Energy: 0.5434905124055772
Energy: -0.7587828196316828
Energy: -0.8156127640221558
Energy: -0.8062464752620191
Energy: -0.8363251144636007
Energy: -0.7919603331797719
Energy: 0.5365898074784223
Energy: -0.9702330013846441
Energy: -0.9536393593684449
Energy: -1.0149451207425892
Energy: -0.8311172909721559
Energy: -0.9152810936571348
Energy: -0.9939415986043673
Energy: -0.9568644358355227
Energy: -0.9835061162746151
Energy: -1.1229520097807029
Energy: -0.9989754444570307
Energy: -0.9657179505857975
Energy: -0.6637798686496873
Energy: -0.8575722258202946
Energy: -0.9339850632700627
Energy: -1.1618968589210847
Energy: -0.999999348772076
Energy: -0.9691499570478557
Energy: 0.9041632695414722
Energy: -1.0781731397753493
Energy: -1.078031866528139
Energy: -0.7440405702706323
Energy: -0.82084323008318
Energy: -0.9474543420311239
Energy: -0.7604102107649325
Energy: -0.9914320126816352
Energy: -0.9620313134979828
Energy: -0.9911481349758455
Energy: -0.9781575118111698
Energy: -0.9557343430252241
Energy: -0.9314794096662036
Energy: -0.8125680297056992
Energy: -0.7686603158860175
Energy: -1.2325175955626342
Energy: -0.7730831225152828
Energy: -0.7489972064561095

minimum gb energy = -1.5942005184361485 eV
minimum distance =  2.28171027013701 Angstroms
sigma value = 19


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

Energy: 1.072018705905259
Energy: 14.161984350666645
Energy: 0.07144186990420778
Energy: -0.5970344145273263
Energy: 18.39996435464444
Energy: 0.07164499831711928
Energy: -1.4070133482814728
Energy: 0.044508996748595854
Energy: -0.03146463475377253
Energy: -0.6666766611480621
Energy: -1.5653474981568458
Energy: -0.018844517906352692
Energy: -1.424383395429717
Energy: -1.5680694882590966
Energy: -0.10109145650227128
Energy: -0.09847140896233729
Energy: -1.5633533973272513
Energy: -0.10052108041464006
Energy: -1.1184535165638434
Energy: -0.8433724602671824
Energy: -0.10209304421192121
Energy: -0.7558590310873367
Energy: -0.8423604158005962
Energy: -0.09955441756924857
Energy: -1.4342605329869853
Energy: -0.017335553094715492
Energy: -0.020347171897979688
Energy: -0.02523249202787155
Energy: -0.016798077440236026
Energy: -0.017738865034517628
Energy: -1.56414416433938
Energy: -0.7885385392168582
Energy: -0.010520048073225862
Energy: -0.9484749490707403
Energy: -1.8604144482657643
Energy: -0.010479201965798523
Energy: 0.408641706525025
Energy: 0.047070342410197974
Energy: 0.0032259001153263946
Energy: -1.019894490658776
Energy: -1.3977123940071927
Energy: 0.0048231754564625985
Energy: -1.2576444630475763
Energy: -0.9226440029692536
Energy: -0.9005530776146284
Energy: -0.9834592703093249
Energy: -0.902773248261168
Energy: -0.08385453597502088
Energy: 0.03568193275292679
Energy: -0.7974413570961884
Energy: -1.6293739163395486
Energy: -1.5613875853727832
Energy: -0.8108505483622356
Energy: -0.0808213428684872
Energy: 0.03635958174625047
Energy: -0.09781565817036317
Energy: -0.10049071670423736
Energy: -1.5654794717974567
Energy: -0.09733412556034074
Energy: -1.0239239826712616
Energy: 0.036239419171814974
Energy: -0.6605050368196623
Energy: -0.5677928177728863
Energy: -0.7020752047368438
Energy: -0.7955906723136502
Energy: -0.8664851650090386
Energy: 0.4068920019446157
Energy: -0.024794815757148505
Energy: -0.017940974567799268
Energy: -1.5647231373210466
Energy: -0.024608362364741128
Energy: -1.0228681628070049
Energy: -0.08524456777891569
Energy: 0.004949671778644723
Energy: 0.21675497469928023
Energy: -0.08383026788731808
Energy: 0.005804695776942333
Energy: -1.0856069183019115
Energy: 0.40534688007973907
Energy: -1.4933118351866723
Energy: 0.21577605468733393
Energy: 0.21386794440563325
Energy: -0.6575672207692173
Energy: 0.21791706304533542
Energy: 0.6846218818846924
Energy: -0.028035305362799114
Energy: -0.030809869137594696
Energy: -0.8264422248831534
Energy: -0.005781157321879519
Energy: -0.07781265364622578
Energy: -1.7444087387431544
Energy: -0.4518316292493625
Energy: -0.08452791700992593
Energy: -0.8072502123199233
Energy: -0.5568653373951902
Energy: -0.08521582743404925
Energy: 0.7869210337739291
Energy: -1.5437629023335204
Energy: -0.08247086978848055
Energy: -0.0958278528657052
Energy: -1.5745015116324819
Energy: -0.08223692069051755
Energy: -1.2872949696252587
Energy: -0.8483452890346619
Energy: -0.10135372854080743
Energy: -0.8220606725377092
Energy: -0.9880492092623027
Energy: -0.09863272062550789
Energy: -1.1143780080864458
Energy: -0.08833519719930004
Energy: -0.10137924862467655
Energy: -0.750286934511899
Energy: -0.09035408262340475
Energy: -0.09840839190649373
Energy: -1.4560106048290826
Energy: 0.22862129438662135
Energy: -1.3883753823157923
Energy: -1.0728283849099505
Energy: -1.0487012450496382
Energy: -1.388583510996349
Energy: -1.5634365551221951
Energy: -0.012828239687501772
Energy: -1.1546307490955092
Energy: -1.0646457667646096
Energy: -0.011979901578705125
Energy: 0.045364100957301104
Energy: 0.40401735488888463
Energy: -1.0485662924025836
Energy: -0.013289259907645552
Energy: -1.4544503561986484
Energy: -0.8001189757933606
Energy: -0.013188299529144139
Energy: -0.9492078773588123
Energy: -1.6261975550070942
Energy: -0.7114774833266607
Energy: -1.0474591505371182
Energy: -0.15966131492427224
Energy: -0.6075657525528569
Energy: 0.037130435191716105
Energy: -0.6662487181100706
Energy: -0.017437787496279368
Energy: -1.5772671037090003
Energy: -0.07651292627112756
Energy: -0.019518799053488505
Energy: 0.035336796061433
Energy: -0.09817382030587558
Energy: -0.09849608574389428
Energy: -1.4511600530335342
Energy: -0.09847142329698935
Energy: -1.406613660770709
Energy: -1.3651395505212283
Energy: -0.6528048199397424
Energy: -0.7933606775584207
Energy: -0.8427548384946142
Energy: -0.7536886065366
Energy: -0.7045082086753427
Energy: 0.40792337640186566
Energy: -0.024470601349010596
Energy: -0.018251950177817763
Energy: -1.4076485953381552
Energy: -0.024230690576516854
Energy: -0.018207912290460676
Energy: -0.08208551646292761
Energy: -1.1163148670806258
Energy: -0.009586281026491126
Energy: -1.6697981765227428
Energy: 0.14073721388750401
Energy: -0.009515262792978218
Energy: -1.4404764332426967
Energy: -1.0207164889098008
Energy: 0.004958772858935623
Energy: -1.0139855890776264
Energy: -1.0195942093473003
Energy: 0.0046014559193163895
Energy: -1.6306303792909629
Energy: -0.9824270676969423
Energy: -0.08355174046598371
Energy: -0.8080993660626334
Energy: -0.7491940588619802
Energy: -0.08505160059100263

minimum gb energy = -1.8604144482657643 eV
minimum distance =  2.28902318285583 Angstroms
sigma value = 27


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

Energy: 1.119452398882327
Energy: 12.159423812342036
Energy: -1.2451438574598874
Energy: -1.475651596625249
Energy: 12.32746069421378
Energy: -0.684809617811743
Energy: -0.8780734369730565
Energy: -0.9043222253646744
Energy: -0.9692162370649303
Energy: -1.0680300009892265
Energy: -0.9462187006737725
Energy: -0.8046406216745045
Energy: -1.0092298907887458
Energy: -1.0672553337911053
Energy: -0.8729178607381517
Energy: -1.305928433656592
Energy: -0.9962181937063549
Energy: -0.8455252774810659
Energy: -1.3655224660852823
Energy: -0.8492799137216711
Energy: -0.7752146619594605
Energy: -1.0383583788372392
Energy: -0.7351891073476481
Energy: -0.9691777672029923
Energy: -1.0810743381655636
Energy: -0.8559041763883284
Energy: -0.968055847232467
Energy: -1.2240476897893708
Energy: -1.219455218585582
Energy: -0.9268967971505718
Energy: -1.0149980452529046
Energy: -1.5844317382414421
Energy: -0.9013492674428412
Energy: -1.012310156749674
Energy: -1.7843457670972707
Energy: -0.8119175602769634
Energy: -1.0010650723394032
Energy: -1.1027960741432015
Energy: -0.9948987853592307
Energy: -0.8986658777909632
Energy: -1.0206714277414706
Energy: -0.9395214374066487
Energy: -0.9725429170075978
Energy: -0.8201824335966823
Energy: -0.9313267474068427
Energy: -1.4287961348921565
Energy: -1.3299525052152288
Energy: -0.9575258343433773
Energy: -0.9975651933956846
Energy: -1.1159259251471758
Energy: -0.7980407733889187
Energy: -0.9545804218014147
Energy: -1.0097405641521209
Energy: -0.7890459409696605
Energy: -1.2908750603099932
Energy: -0.8223921677170084
Energy: -0.6631831753049771
Energy: -1.3935162153589706
Energy: -0.6639352212388026
Energy: -0.6479797014616756
Energy: -0.9706021554631828
Energy: -1.0888451058842856
Energy: -1.0007399326700692
Energy: -1.072592025983545
Energy: -1.2951559360378828
Energy: -0.5952016902047577
Energy: -0.9496344611752432
Energy: -0.9309759467318514
Energy: -0.722212845199461
Energy: -0.8787892118816902
Energy: -0.9624780517101174
Energy: -0.55086870417645

minimum gb energy = -1.7843457670972707 eV
minimum distance =  2.31349681060364 Angstroms
sigma value = 9


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

Energy: -1.2345230270127838
Energy: 7.9939011680046015
Energy: -1.146734703816706
Energy: -1.426331919792808
Energy: 8.772653237415145
Energy: -1.1975780605689046
Energy: -1.639073404272758
Energy: -1.6225914672774813
Energy: -1.7589321030064256
Energy: -1.7676311656878656
Energy: -1.4114353382930205
Energy: -1.6928192667618052
Energy: -1.3945343188013297
Energy: -1.5099410964848732
Energy: -1.2101725210086158
Energy: -1.5342814028082317
Energy: -1.6526601113017354
Energy: -1.732435964100754
Energy: -1.7213267430761716
Energy: -1.1994452421660906
Energy: -1.3668043378900059
Energy: -1.9483550865822516
Energy: -1.363896346044523
Energy: -1.375144576715105
Energy: -1.500283005791092
Energy: -1.6409266864320113
Energy: -1.6795586954005468
Energy: -1.571690050219632
Energy: -1.0567227764207998
Energy: -1.509433112158026
Energy: -1.2165124959309768
Energy: -1.1626419405456654
Energy: -1.1546558332402301
Energy: -1.2562912168668123
Energy: -1.1787150085264648
Energy: -1.3380058640235393
Energy: -1.5062499032128294
Energy: -1.5585375259838334
Energy: -1.5535423216010866
Energy: -1.9333231091720022
Energy: -1.6631781883672212
Energy: -1.5721529192226735
Energy: -1.315348977026097
Energy: -1.7893649487245438
Energy: -1.4231394931224817
Energy: -1.1885691662876552
Energy: -1.7359312218915388
Energy: -1.206174810880765
Energy: -1.3874663951377957
Energy: -1.4559758653766501
Energy: -1.4962921710715928
Energy: -1.4304948448950985
Energy: -1.3998651142632978
Energy: -1.6792493003703444
Energy: -1.314172479708925
Energy: -1.2557865803712476
Energy: -1.086227458115582
Energy: -1.5505011417372636
Energy: -1.3663795212491376
Energy: -1.2505131670854568
Energy: -1.481806836659181
Energy: -1.221400629224081
Energy: -1.537620508586994
Energy: -1.3740931143736381
Energy: -1.6563084084242548
Energy: -1.348359743824636
Energy: -1.649103620121182
Energy: -1.5233943571223005
Energy: -1.77607688420791
Energy: -1.5520695537830171
Energy: -1.5396280263717088
Energy: -1.5815293370605508
Energy: -1.3951214705415025
Energy: -1.3730704268521954
Energy: -1.095048338092612
Energy: -1.336769496850283
Energy: -1.2768736948943693
Energy: -1.447995538484328
Energy: -1.5013611048062825
Energy: -1.6969564849562078
Energy: -1.9798302494343036
Energy: -1.7535266724535128
Energy: -1.7335127765611704
Energy: -1.7777540381345414
Energy: -1.4125732470229935
Energy: -1.6920485010740256
Energy: -1.8888811079970436
Energy: -1.7275522486925896
Energy: -1.7882528869044194
Energy: -1.5566038090328533
Energy: -1.5354085098285608
Energy: -1.5071299142713188
Energy: -1.7083958871642462
Energy: -2.1112039544564576
Energy: -1.6403543816193418
Energy: -1.3515313290785946
Energy: -1.5122376701523474
Energy: -1.5363528621866764
Energy: -1.7041077941615193
Energy: -1.5593864072379986
Energy: -1.4584184178102713
Energy: -1.693120009241335
Energy: -1.5670255215534403
Energy: -1.5279393227183535
Energy: -1.3727457743371119
Energy: -1.3200416604876486
Energy: -1.455178686676285
Energy: -1.3103763409057758
Energy: -1.6594980497858693
Energy: -1.886270636752734
Energy: -1.7350889580884545
Energy: -1.857634495339481
Energy: -1.7425984917374981
Energy: -1.577962000825363
Energy: -1.7605015479970572
Energy: -1.753247576899449
Energy: -1.7792452169015704
Energy: -1.7193855019776636
Energy: -1.8346273874423742
Energy: -1.8082614200055789
Energy: -1.6892269956028318
Energy: -1.9361945783018042
Energy: -1.5138560574244182
Energy: -1.97586782947344
Energy: -1.8930433644475302
Energy: -1.923630138948837
Energy: -1.5728563157050834
Energy: -1.2818081418465543
Energy: -0.8190830615174369
Energy: -1.5024970284326775
Energy: -1.2838657331356147
Energy: -1.4778060239841186
Energy: -1.5763702893183111
Energy: -1.986043864234826
Energy: -1.9640435398936822
Energy: -1.430107433411684
Energy: -2.1680699894336852
Energy: -1.5959026059526356
Energy: -1.586472594589315
Energy: -1.4963122535424431
Energy: -1.5777378962997501
Energy: -1.7666964250260548
Energy: -1.4939490364986323
Energy: -1.7884684077559696
Energy: -1.433266939504797
Energy: -1.339760876129219
Energy: -1.7027855591875949
Energy: -1.7333214944046225
Energy: -1.5097218027693056
Energy: -1.3636798698928736
Energy: -1.6904814695026948
Energy: -1.5511755020312563
Energy: -1.402534914070903
Energy: -1.7219589581387538
Energy: -1.5317377843489417
Energy: -1.5129103818833975
Energy: -1.2335350827902956
Energy: -1.1842333257566926
Energy: -1.2104961322412913
Energy: -1.4567014124463575
Energy: -1.3258769275547988
Energy: -1.1912371962047335
Energy: -1.431767826630288
Energy: -1.585317229994501
Energy: -1.6149281200567056
Energy: -1.6154663753183456
Energy: -1.811844139582716
Energy: -1.8147892629659101
Energy: -1.3160848776099956
Energy: -1.5401457038816344
Energy: -1.418720173913518
Energy: -1.3001448021714592
Energy: -1.5197343724494923
Energy: -1.7289690183982478
Energy: -1.4848993462557694
Energy: -1.4657590405342427
Energy: -1.181846069667116
Energy: -1.1460926074171875
Energy: -1.6201464505972882
Energy: -1.3197834201174425
Energy: -1.6194145001042255
Energy: -1.6749698284710066
Energy: -1.5313083364924651
Energy: -1.3784664507298245
Energy: -1.6169007933942383
Energy: -1.4728844872746405
Energy: -1.3452051564804246
Energy: -1.1631451562518813
Energy: -1.2910674403164337
Energy: -1.5295327551321563
Energy: -1.2351793938235358
Energy: -1.2679917430025536
Energy: -1.498673110158306
Energy: -1.5707803290803808
Energy: -1.513548273913866
Energy: -1.6254987537567382
Energy: -1.704877542999903
Energy: -1.588612761670775
Energy: -1.5629138496579644
Energy: -1.0097614487444178
Energy: -1.1753681035976749
Energy: -1.3340386868038838
Energy: -1.0514012792589027
Energy: -1.646328691389206
Energy: -1.6573944870055601
Energy: -1.9767856786339089
Energy: -1.612324672987804
Energy: -1.7169984900274307
Energy: -1.7801283226115021
Energy: -1.6270743532523573
Energy: -1.6460082532849407
Energy: -1.6851630553227237
Energy: -1.5447362973630883
Energy: -1.4751973617508745
Energy: -1.7859114521299118
Energy: -1.350295317807334
Energy: -1.4575103952015502
Energy: -1.6999463172046363
Energy: -1.5071702566879386
Energy: -1.6535807321075662
Energy: -1.8969408804808503
Energy: -1.5565476374410836
Energy: -1.416543617978216
Energy: -1.6958810331281284
Energy: -1.8452865793954178
Energy: -1.46926862092634
Energy: -1.8910388144940657
Energy: -1.607031642359693
Energy: -1.4744737205252845
Energy: -1.2419329236690857
Energy: -1.19349416669773
Energy: -1.5229363236074236
Energy: -1.1931440858869777
Energy: -1.4213032930020681
Energy: -1.5703591684055294
Energy: -1.3805528219543874
Energy: -1.5594648340166641
Energy: -1.6121144063601993
Energy: -1.4886075925372702
Energy: -1.5874692010315874
Energy: -1.5406257623949853
Energy: -1.8483949526093892
Energy: -1.977139272439005
Energy: -1.8892798638777033
Energy: -1.7975062967911435
Energy: -1.8324868975195219
Energy: -1.4210033740166956
Energy: -1.8162990237381862
Energy: -1.7660777881915326
Energy: -1.440865556435582
Energy: -2.0348104805093787
Energy: -1.7972768935142631
Energy: -1.634153859215957
Energy: -2.028279910173923
Energy: -1.9988410071295077
Energy: -1.3789453252312855
Energy: -1.9697487717847229
Energy: -1.7764167185740007

minimum gb energy = -2.1680699894336852 eV
minimum distance =  2.31883620374883 Angstroms
sigma value = 57


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

Energy: -1.93028021288229
Energy: 7.8071862876307305
Energy: -2.72252538498455
Energy: -1.4922844956099888
Energy: 8.327023834150358
Energy: -1.3513431629540644
Energy: -1.4141026711066846
Energy: -1.8173080275614677
Energy: -2.3160190442367297
Energy: -2.0264222717445772
Energy: -1.9461870990257877
Energy: -1.826242564645497
Energy: -1.30012855398305
Energy: -1.6614316716308422
Energy: -1.675371046009046
Energy: -1.3859666300998805
Energy: -1.7995356812967975
Energy: -1.7434319898674775
Energy: -1.3844358187019532
Energy: -1.3912199116234294
Energy: -1.6498375477601912
Energy: -1.7507137439836555
Energy: -1.8858352510572634
Energy: -1.7736350941328403
Energy: -1.5220788978821336
Energy: -1.6260560203261771
Energy: -2.746890555859112
Energy: -1.8009776043318322
Energy: -2.5937004548366196
Energy: -2.6831234896968392
Energy: 0.7650550935196806
Energy: -1.6216647361494196
Energy: -2.8832676787075915
Energy: -2.6436080427432995
Energy: -1.6349778977206861
Energy: -2.8831424937896557
Energy: -1.4740902433196938
Energy: -1.8307965250820324
Energy: -2.0032350904587752
Energy: -1.7639183562511487
Energy: -2.146178364077223
Energy: -2.1898810185608952
Energy: -1.4684074666302
Energy: -1.5965324177411848
Energy: -1.2560070094942313
Energy: -1.3631550243907522
Energy: -1.7066885056958014
Energy: -1.0290343921706293
Energy: -1.5193791497557299
Energy: -1.7413683052379323
Energy: -1.9381760277949498
Energy: -1.8342589984829993
Energy: -1.7336014688963937
Energy: -1.7619097611814172
Energy: -1.2021127827052382
Energy: -3.0421967145810984
Energy: -3.03933553141727
Energy: -1.639794270620271
Energy: -1.8364699302305736
Energy: -3.041996345435923
Energy: -1.317080305479573
Energy: -3.0422905033752325
Energy: -2.0497333293225437
Energy: -1.932345864698515
Energy: -1.9526298017135113
Energy: -3.0398941155578263
Energy: -1.8360061371812153
Energy: -1.906730928301822
Energy: -3.0417246995500893
Energy: -1.7755848934660796
Energy: -1.8020927905527628
Energy: -1.7659629317626484
Energy: -1.7610712508450228
Energy: -1.3574031502107082
Energy: -1.2603713364745754
Energy: -1.3806066331566496
Energy: -1.5640117568445149
Energy: -1.1384239803215885
Energy: -1.340564073142577
Energy: -1.9681592428982968
Energy: -1.7380069584439328
Energy: -1.8854969916264257
Energy: -1.879951950369579
Energy: -2.0207561357460087
Energy: -1.3607775847221466
Energy: -1.5937749087585915
Energy: -2.884268615908662
Energy: -1.555174239851376
Energy: -1.594018846634763
Energy: -2.753782491768661
Energy: -1.264906583050744
Energy: -1.9362865438630288
Energy: -1.8915224787713856
Energy: -1.769822135328456
Energy: -2.150335999976026
Energy: -2.349391999662775
Energy: -1.5197632637836294
Energy: -1.6733723612091527
Energy: -1.4518311475437466
Energy: -1.6697393778905758
Energy: -1.8710820161541881
Energy: -1.8406527656984801
Energy: -1.058797300564611
Energy: -1.5873699781115134
Energy: -1.6555083779405446
Energy: -1.0193616764297626
Energy: -1.4915245023712642
Energy: -1.525179907297205
Energy: -1.365015928947393
Energy: -1.8310812939462795
Energy: -1.8657052446690074
Energy: -2.845273590073041
Energy: -2.0439119747581387
Energy: -1.9452317151270344

minimum gb energy = -3.0422905033752325 eV
minimum distance =  2.27612358264536 Angstroms
sigma value = 11


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

Energy: -1.5648669299921036
Energy: 7.27314212495608
Energy: -1.859972963019507
Energy: -2.199293683239566
Energy: 7.290889787462762
Energy: -2.3419879764376867
Energy: -2.4784218055963425
Energy: -3.0659241648294886
Energy: -2.8930935153211093
Energy: -2.556701946302393
Energy: -2.9721380811324614
Energy: -2.961398753597682
Energy: -2.196543178721049
Energy: -2.955629450967658
Energy: -3.091523308420017
Energy: -2.851343997209399
Energy: -2.9427774369015895
Energy: -2.889190101486835
Energy: -2.004704157521589
Energy: -2.9663019403297364
Energy: -2.8566616124326822
Energy: -2.6688359666422783
Energy: -2.528570796835889
Energy: -2.8826016147279576
Energy: -2.220017014594433
Energy: -2.0979434974051494
Energy: -2.12993150296818
Energy: -2.3204089071078116
Energy: -2.4291674456498646
Energy: -2.235282218149061
Energy: -1.8364202880445495
Energy: -2.2685179155491477
Energy: -2.304991682061927
Energy: -2.167391952228501
Energy: -2.246412308185859
Energy: -2.001105460656722
Energy: -2.012030880226122
Energy: -3.202704816977385
Energy: -3.016514512346624
Energy: -2.4860127715632734
Energy: -3.2071748600876355
Energy: -2.957501942628928
Energy: -1.9636665856540076
Energy: -3.1998632276527172
Energy: -3.1143495715919545
Energy: -3.1180629838272504
Energy: -3.161041091971651
Energy: -3.0688976530692824
Energy: -1.8798300051744898
Energy: -2.6584227414587795
Energy: -2.7495020776730654
Energy: -3.087819381840948
Energy: -2.736444145020089
Energy: -2.9746232921096016
Energy: -2.2966147617639017
Energy: -2.1237036497417914
Energy: -2.134976830165587
Energy: -2.5672756201819245
Energy: -1.9681294442796995
Energy: -3.025714267632197
Energy: -1.7018095668086675
Energy: -1.89710616297517
Energy: -1.9666855084870987
Energy: -2.1624473389389878
Energy: -1.9127165188591575
Energy: -1.9624630206723568
Energy: -2.2392321968094264
Energy: -3.0441927189505043
Energy: -3.0456410365262316
Energy: -3.238430918989555
Energy: -2.5183882459166873
Energy: -2.9622571300072296
Energy: -2.308801507589035
Energy: -2.9280913615820143
Energy: -2.8838915466998483
Energy: -2.8699016700185083
Energy: -2.6545902928178258
Energy: -2.580972689846813
Energy: -2.4233318854564287
Energy: -2.4185978750765034
Energy: -2.1470233147652245
Energy: -2.1097004196488096
Energy: -2.011947340346954
Energy: -2.0861480551298053
Energy: -2.26116174886806
Energy: -2.4271973250628314
Energy: -2.4458980758899647
Energy: -2.466510361595666
Energy: -2.8978899251136423
Energy: -2.466706461399089
Energy: -2.648924773421529
Energy: -1.795648041687292
Energy: -2.272289667429275
Energy: -1.9956573757721014
Energy: -1.8935429471306084
Energy: -1.822228225784749
Energy: -2.196984857107759
Energy: -2.5443486109341404
Energy: -2.566440892590145
Energy: -2.6095616763794274
Energy: -2.603995513463195
Energy: -2.606539681038874
Energy: -1.7891042336194758
Energy: -2.084325535420759
Energy: -2.62211846258201
Energy: -2.647881730477142
Energy: -1.962541039217082
Energy: -2.6146948269524546
Energy: -2.2254566474978805
Energy: -2.6664883977107747
Energy: -2.9939159114917606
Energy: -2.9919542858864134
Energy: -2.3390484571155734
Energy: -2.930885125844028
Energy: -1.8542005524028147
Energy: -2.8559975630911074
Energy: -2.704570257917416
Energy: -3.005716805349232
Energy: -2.7647332481794025
Energy: -2.6906312273879704
Energy: -2.4938535127470756
Energy: -2.211398486420275
Energy: -2.0387203742252886
Energy: -2.2803166202849376
Energy: -1.6979953702380726
Energy: -2.2203003325355692
Energy: -1.6231481621077812
Energy: -2.1657956601438926
Energy: -2.4663551883645187
Energy: -2.1059445583809047
Energy: -2.2919403438747232
Energy: -2.192048458600788
Energy: -1.7042382590461644
Energy: -2.690820247610181
Energy: -2.7565345032507187
Energy: -2.4331634991920867
Energy: -2.6653975369168372
Energy: -2.680789841407678
Energy: -1.9775628128557505
Energy: -3.03635528849934
Energy: -3.035864970068794
Energy: -3.0319078680931875
Energy: -3.0883747843999982
Energy: -3.154229260248575
Energy: -2.473174872408537
Energy: -3.0668132626551734
Energy: -3.0390185752658363
Energy: -3.0634586151589263
Energy: -2.751537655730163
Energy: -2.8920937112710257
Energy: -2.115131120678559
Energy: -2.0813672393611853
Energy: -2.1415455789219573
Energy: -2.1084281072220885
Energy: -2.1030037063916667
Energy: -2.103990069336655

minimum gb energy = -3.238430918989555 eV
minimum distance =  2.26362608387876 Angstroms
sigma value = 41


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

Energy: -0.5932006122761609
Energy: 9.756057467675404
Energy: -0.7148729023564996
Energy: -0.8347308418881828
Energy: 10.178965077691945
Energy: -1.294826577415524
Energy: -1.5019182842903338
Energy: -1.6126498320225369
Energy: -1.6100241836559757
Energy: -2.1095912731160777
Energy: -2.1172617821811475
Energy: -1.6089609298066012
Energy: -1.4608033659409998
Energy: -2.109009007849468
Energy: -2.114630133579316
Energy: -2.119274023498968
Energy: -2.117666450533367
Energy: -2.1148795485829255
Energy: -1.3359892261395585
Energy: -2.1224832280157306
Energy: -2.1117298744656052
Energy: -2.1104394992040105
Energy: -1.5681645461660179
Energy: -2.123532002703053
Energy: -1.1909903363919454
Energy: -1.1121469937814612
Energy: -1.1865432091601564
Energy: -1.4242199136365605
Energy: -1.2134855453166349
Energy: -1.3397845997502107
Energy: -1.291491045412998
Energy: -1.5065566740851153
Energy: -1.3986124254916612
Energy: -0.9551554494372934
Energy: -1.2978765909421566
Energy: -1.2570575189567654
Energy: -1.073587087604805
Energy: -2.119408273555362
Energy: -1.6802982836740912
Energy: -1.3763035874528369
Energy: -2.1207531402366646
Energy: -1.5353189989400886
Energy: -1.4776367227902216
Energy: -1.81508757337916
Energy: -1.8148996642662183
Energy: -2.031954340010155
Energy: -1.6524659761703007
Energy: -2.032438393464464
Energy: -1.4023066820554344
Energy: -1.4468657740831645
Energy: -1.594992220607051
Energy: -1.5774906340447772
Energy: -1.353681552275308
Energy: -1.2006457865599938
Energy: -1.386983994811537
Energy: -1.129438281082254
Energy: -1.4758401557362066
Energy: -1.3685817981900688
Energy: -1.3645022077513322
Energy: -1.4607488782323985
Energy: -1.2478633001730688
Energy: -1.3570265549005467
Energy: -1.168644575404359
Energy: -1.438488081893375
Energy: -0.9431738989386997
Energy: -1.440271983980529
Energy: -1.1453834571260535
Energy: -1.3944088686206417
Energy: -1.3941172412321639
Energy: -0.9959101545683786
Energy: -1.3936786989125276
Energy: -1.2224032054725522
Energy: -1.7426472200361374
Energy: -1.1152756591375979
Energy: -1.1697292216368567
Energy: -1.1948400470729243
Energy: -1.393389613975829
Energy: -1.1853953259963332
Energy: -1.2786176546077184
Energy: -2.1104429136502527
Energy: -2.046064681268406
Energy: -1.5356257105822009
Energy: -1.5705513740618042
Energy: -1.7368693358282048
Energy: -1.5019508027157702
Energy: -1.8158290734096612
Energy: -1.8158822247586541
Energy: -1.66273052515505
Energy: -1.8149231849933
Energy: -1.8156269048716964
Energy: -1.6605321379869662
Energy: -1.3622213936041345
Energy: -1.6479867578030338
Energy: -1.4673913202276614
Energy: -1.573695224252562
Energy: -1.6240676486395076
Energy: -1.1321983782795697
Energy: -1.142309279911045
Energy: -1.2109769280098441
Energy: -0.9567800716853802
Energy: -1.2419730507345292
Energy: -1.070702428714354
Energy: -0.8957639768881759
Energy: -1.6414098180618435
Energy: -1.6143963337441245
Energy: -0.8790810592794771
Energy: -1.6103849977023246
Energy: -1.0516141591101253
Energy: -1.3542193100323991
Energy: -2.110561139133059
Energy: -2.1215550182054246
Energy: -2.1184686510065953
Energy: -2.1211290487335144
Energy: -2.12219817720702
Energy: -1.3688512318876926
Energy: -2.1154028232246573
Energy: -2.116984341725876
Energy: -2.1230730071548822
Energy: -1.6756694722841798
Energy: -2.109467343498024
Energy: -1.3711371984622087
Energy: -1.5694981585339014
Energy: -1.4924451429327146
Energy: -1.608950420600186
Energy: -1.5937513338786262
Energy: -1.515059183921233
Energy: -1.1351885460459654
Energy: -1.234241362053039
Energy: -1.2345253634779518
Energy: -1.4564373962187873
Energy: -1.2340157204543958
Energy: -1.7476250506305193
Energy: -1.2806219780253127
Energy: -1.6813055398279824
Energy: -1.6160249522961778
Energy: -1.3916173766792526
Energy: -1.6837130916155594
Energy: -1.4038306382656267
Energy: -1.6412563761173642
Energy: -1.81493567869372
Energy: -1.8150290152857769
Energy: -2.033444245561987
Energy: -1.8147425042880476
Energy: -2.032945701320137
Energy: -1.4084429660416475
Energy: -1.5303993699674667
Energy: -1.653564863080327
Energy: -2.110300866766635
Energy: -1.3932227859958344
Energy: -2.123178518607335
Energy: -1.2438407178732904
Energy: -1.4693795389235134
Energy: -1.1870741865495764
Energy: -1.5400167993414131
Energy: -1.6255818749779412
Energy: -1.262217554496848
Energy: -1.5079249895709246
Energy: -0.9724434973304145
Energy: -1.158140612762508
Energy: -1.3000637912862358
Energy: -0.9988658651288489
Energy: -1.0953405452593399
Energy: -1.1373135561823444
Energy: -1.3879271854038722
Energy: -1.130034632480961
Energy: -1.2316082655930718
Energy: -1.4258151024084882
Energy: -1.3544143065407974
Energy: -1.4087906048689633
Energy: -1.1829175973729658
Energy: -1.69847912261401
Energy: -0.9262077848399549
Energy: -1.698381440700263
Energy: -1.2879957791893415
Energy: -1.2712963543601121
Energy: -1.0970695916167266
Energy: -1.1882468535956745
Energy: -1.353216537093155
Energy: -1.6149696017748054
Energy: -1.35568416697086
Energy: -1.6710519946544875
Energy: -1.8149072334846543
Energy: -1.8146274997894438
Energy: -1.8151189633369675
Energy: -1.5667437496542596
Energy: -1.8147277669915636
Energy: -1.6142330877153148
Energy: -1.5374748414001673
Energy: -1.5700208494838468
Energy: -1.6343865446622317
Energy: -1.5383790914727806
Energy: -1.678670054122279
Energy: -1.1259229406242226
Energy: -1.1326832697940998
Energy: -1.3235282534986403
Energy: -0.7077840173785243
Energy: -1.0320100042843408
Energy: -0.6157618761041082

minimum gb energy = -2.123532002703053 eV
minimum distance =  2.3027309541506 Angstroms
sigma value = 33


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

Energy: -2.3497910009591836
Energy: 12.878044432734143
Energy: -1.4967083439477316
Energy: -2.3254864100886627
Energy: 12.624957912815164
Energy: -1.1373891833970988
Energy: -2.5019412109818027
Energy: -2.103599126437356
Energy: -2.387339433782779
Energy: -2.718270876238628
Energy: -2.7155775762542405
Energy: -2.4489838984672487
Energy: -2.2431710258765087
Energy: -2.7186171972070086
Energy: -2.7180784225994827
Energy: -2.7162996105236084
Energy: -2.715522376097619
Energy: -2.7178486832734716
Energy: -2.2867540572621188
Energy: -2.712165969566342
Energy: -2.7128413717618054
Energy: -2.712075004174786
Energy: -2.71290001644207
Energy: -2.709401645497041
Energy: -2.0113305272358364
Energy: -2.276594163677006
Energy: -1.4260801525378255
Energy: -2.021124777053904
Energy: -2.2757861145318548
Energy: -1.6130031690023
Energy: -2.2294188672980755
Energy: -2.0450182582046597
Energy: -2.047113805459099
Energy: -1.4277438080253269
Energy: -2.0474008044329532
Energy: -2.0488732034678723
Energy: -1.9870767905437974
Energy: -2.6060829037008713
Energy: -2.314827544043488
Energy: -2.0734667783178677
Energy: -2.714641503981602
Energy: -2.2872150116089713
Energy: -2.279774207006521
Energy: -2.3293821904539636
Energy: -2.5994785756693304
Energy: -2.597340858621932
Energy: -2.3278090884745084
Energy: -2.596944465985215
Energy: -2.0361786710750946
Energy: -2.2157430154856526
Energy: -2.430894793318546
Energy: -2.359092663097245
Energy: -1.9193460060531815
Energy: -2.199899407653953
Energy: -1.9575050952242918
Energy: -2.3477317551755186
Energy: -2.382315461716362
Energy: -2.345655304882947
Energy: -2.535334875204674
Energy: -2.265878232123984
Energy: -1.9990171362664189
Energy: -1.9673470176192622
Energy: -1.950810975889478
Energy: -1.700695774069329
Energy: -2.40287779982844
Energy: -1.8260625573636788
Energy: -2.0511869714189874
Energy: -1.0728188847738955
Energy: -1.255168220792532
Energy: -2.016822472702326
Energy: -1.100313263576574
Energy: -2.0446102678855613
Energy: -1.9109366865518538
Energy: -1.4362534789897363
Energy: -2.2845822683739407
Energy: -1.9819163979015755
Energy: -1.4349584633442338
Energy: -2.7519721445629584
Energy: -2.0697235418440525
Energy: -2.717268624187331
Energy: -2.7179052779223722
Energy: -2.71595805897093
Energy: -2.7166773535315047
Energy: -2.7115419852168507
Energy: -2.6068802647414766
Energy: -2.715857439126154
Energy: -2.7167392913470585
Energy: -2.7120960803159293
Energy: -2.7165890169050626
Energy: -2.7183314012415436
Energy: -2.1596625545146746
Energy: -2.1211870738245495
Energy: -2.1239005365812
Energy: -2.7137968461713062
Energy: -2.711762289363218
Energy: -2.716480183121299
Energy: -2.3544238927755248
Energy: -1.5679975328744824
Energy: -2.049876183162714
Energy: -2.047021565373418
Energy: -1.5004796951305355
Energy: -2.0456915186638063
Energy: -2.303894379433708
Energy: -1.9495195070217437
Energy: -1.6579138204902193
Energy: -2.3208012549868795
Energy: -1.6439818502953352
Energy: -1.5772112931553375
Energy: -2.2831529177902787
Energy: -2.6005961719640407
Energy: -2.600330879789633
Energy: -2.2449814209730388
Energy: -2.598509147318071
Energy: -1.9286932537904673
Energy: -2.276721287289888
Energy: -2.6002717935014465
Energy: -2.599099282097069
Energy: -2.1621776790612346
Energy: -2.597736231630035
Energy: -1.6920211058947787
Energy: -2.4466927651264725
Energy: -2.208736423537883
Energy: -2.249401424804231
Energy: -2.3337076272935633
Energy: -2.4319063472111893
Energy: -2.5225502788874614
Energy: -2.2866106393197456
Energy: -1.8986241118320009
Energy: -1.792765660111942
Energy: -2.3297516133167266
Energy: -1.9078178985538157
Energy: -2.397003361977294
Energy: -2.205859895447349
Energy: -1.9922085578361075
Energy: -1.9190190776526233
Energy: -1.9793319452791867
Energy: -2.1119770447718302
Energy: -1.6857268837276163
Energy: 0.8608556805879063
Energy: -1.5760460971763504
Energy: -1.6185757990772436
Energy: -1.1347145575928996
Energy: -1.8127392051098026
Energy: -1.447906149975753
Energy: -1.6983168266775766
Energy: -2.0505613059459677
Energy: -2.0698160701477883
Energy: -0.9356640287936803
Energy: -2.0784904830542437
Energy: -1.9813460420361686
Energy: -2.0817164478359795
Energy: -2.7167029280851285
Energy: -2.717951055173492
Energy: -2.7148628961273866
Energy: -2.7110533041595084
Energy: -2.7186091385055273
Energy: -2.085041525715123
Energy: -2.7114824231647514
Energy: -2.710579718055919
Energy: -2.7165252579217793
Energy: -2.710801023156235
Energy: -2.713758146417638
Energy: -2.160575388147951
Energy: -1.894176497033941
Energy: -1.9317824419652878
Energy: -1.9426701947786882
Energy: -2.1726981150731124
Energy: -1.8489681429248175
Energy: -2.2145048121039412
Energy: -2.0468080654823915
Energy: -2.0550751007825867
Energy: -1.5893335412511533
Energy: -2.0422383635447385
Energy: -2.045463383991283
Energy: -2.042572149191909
Energy: -1.930956681818311
Energy: -2.004126359271487
Energy: -1.687300403874604
Energy: -2.71702525524017
Energy: -2.2940659409973754
Energy: -2.4052428759407474
Energy: -2.3292469524591506
Energy: -2.5990520269892747
Energy: -2.597177432562017
Energy: -2.3294346553549623
Energy: -2.5872271931621027
Energy: -2.173301671483937
Energy: -2.55383055922921
Energy: -2.416284030116346
Energy: -2.299596573490665
Energy: -2.6708033993811777
Energy: -1.968275386244553
Energy: -1.919113707444055
Energy: -2.344498867847466
Energy: -2.34618353213795
Energy: -2.410224653278186
Energy: -2.344545699759878
Energy: -2.3448074964144263
Energy: -2.04823739203592
Energy: -2.344599941966345
Energy: -1.9917752489586702
Energy: -1.8632407512103852
Energy: -2.345217921557855
Energy: -1.9119051934077356
Energy: -1.9213087673943656
Energy: -1.2165854639181803
Energy: -1.1367543548452943
Energy: -2.0369584810722707
Energy: -0.9489656127923918
Energy: -1.638613790593055
Energy: -1.9221226810654926
Energy: -2.4397946381440136
Energy: -2.0265781179569835
Energy: -2.3165586277614376
Energy: -2.318434471552324
Energy: -1.612810143852455
Energy: -2.0619259123473768
Energy: -2.7158480482666647
Energy: -2.7166838657464685
Energy: -2.2901511341608174
Energy: -2.715922581224851
Energy: -2.715754441270356
Energy: -2.554536646091632
Energy: -2.715753892689212
Energy: -2.713355609857364
Energy: -2.5970888982878204
Energy: -2.711988400369094
Energy: -2.7138732636845098
Energy: -2.1191037483626403
Energy: -2.715911596208535
Energy: -2.7159035047625455
Energy: -2.712171092540837
Energy: -2.714180086381995
Energy: -2.7128352482877385
Energy: -2.3353113767613807
Energy: -1.4789859704312007
Energy: -1.8250774880551506
Energy: -2.2589841263172756
Energy: -1.4785303137697243
Energy: -2.0478432748002895
Energy: -2.1915014635323686
Energy: -1.7660695471607593
Energy: -1.6815163494312544
Energy: -2.3850694142001223
Energy: -1.8621609934480445
Energy: -1.4353609927283735
Energy: -2.131358502450957
Energy: -2.599806570710415
Energy: -2.5993986569415584
Energy: -2.3145021053640606
Energy: -2.598705550515238
Energy: -2.383310546501991
Energy: -2.36082185264042
Energy: -2.5965920465689587
Energy: -2.602546812829657
Energy: -2.3281010621617724
Energy: -2.602085373923958
Energy: -2.5960623895783805
Energy: -2.467733420981181
Energy: -2.3003078921102778
Energy: -2.43247325076003
Energy: -2.3067431861378007
Energy: -2.6618472223791594
Energy: -2.435485867754949
Energy: -2.159285965309847
Energy: -1.8674651687474924
Energy: -1.8621072206155131
Energy: -2.3286166868251237
Energy: -1.990624708648692
Energy: -2.169499715422375
Energy: -2.1250578814123013
Energy: -2.0966794494532905
Energy: -2.2164321341417788
Energy: -2.478106921557945
Energy: -1.77315660829471
Energy: -2.3003628681815433
Energy: -1.7975188549118137
Energy: -1.6994286794933224
Energy: -2.0292423343622508
Energy: -2.536966420581907
Energy: -1.959417830835736
Energy: -2.029850671762846

minimum gb energy = -2.7519721445629584 eV
minimum distance =  2.25360718901225 Angstroms
sigma value = 67


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

Energy: 0.8926557611134949
Energy: 19.20287351978726
Energy: -1.7240080418039392
Energy: -1.7242332062490409
Energy: 18.24282968181827
Energy: -1.7209454170876701
Energy: -1.3146804576069826
Energy: -1.1508749023659262
Energy: -1.14815718431738
Energy: -1.3115103319267918
Energy: -1.3123187751058196
Energy: -1.1535025495067455
Energy: -1.2559210903639144
Energy: -1.7197370965022727
Energy: -1.2761649046169599
Energy: -1.2801529224550383
Energy: -1.7234521341344047
Energy: -1.2755587808153999
Energy: -1.2828218576106034
Energy: -1.2812348476321587
Energy: -1.2824493465139415
Energy: -1.2785462572906985
Energy: -1.2841628345569358
Energy: -1.2803119372004588
Energy: -1.375317656667187
Energy: -1.1486011461036065
Energy: -1.1439217936023995
Energy: -1.2542066432040497
Energy: -1.1483228786530777
Energy: -1.1493439362353686
Energy: -1.3752620460956497
Energy: -1.2766218099120605
Energy: -1.1191122638367283
Energy: -1.1491421718072397
Energy: -1.2761985621117313
Energy: -1.1206475490992258
Energy: -1.7233605176213898
Energy: -1.3101631979359005
Energy: -1.3102835204741445
Energy: -1.7232911581640051
Energy: -1.3111299832416077
Energy: -1.149180580789874

minimum gb energy = -1.7242332062490409 eV
minimum distance =  2.32156140147303 Angstroms
sigma value = 3


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

Energy: -2.2026141058530455
Energy: 4.326503035459721
Energy: -1.627483844988823
Energy: -1.9502690411336705
Energy: -1.6180873767024637
Energy: -1.627361205902972
Energy: -2.2859679231658134
Energy: -2.2537838124408323
Energy: -2.2537121606792514
Energy: -2.6100592774964904
Energy: -2.4792123983122307
Energy: -2.2122244332486307
Energy: -2.355721031602852
Energy: -2.755246809961541
Energy: -2.751727783444452
Energy: -2.643834576333159
Energy: -2.754939938284196
Energy: -2.650383549208686
Energy: -2.5276990785444324
Energy: -2.6485035049855217
Energy: -2.6471700367735314
Energy: -2.6485926285589745
Energy: -2.757393622431839
Energy: -2.6496021297310683
Energy: -3.104137772182999
Energy: -2.8672187079410554
Energy: -2.8420469643444606
Energy: -2.834747976170573
Energy: -2.868741939333197
Energy: -2.8435636151322603
Energy: -3.0121996170478726
Energy: -2.822729626624081
Energy: -2.824359261649299
Energy: -2.8420905173202655
Energy: -2.823547950564923
Energy: -2.840402514040161
Energy: -2.816934048855117
Energy: -2.6200569728843015
Energy: -2.0316044355446543
Energy: -2.272841460605625
Energy: -2.2985909450976822
Energy: -2.0176399499993
Energy: -2.340260857361198
Energy: -2.1604419109998165
Energy: -2.6412242369206176
Energy: -2.185840485763309
Energy: -1.883274862152915
Energy: -1.8603714268476026
Energy: -2.2188464122242877
Energy: -2.2746076019196324
Energy: -2.0602290090270015
Energy: -2.3175462194748175
Energy: -2.1970927290632205
Energy: -2.464552380822992
Energy: -2.0639960226009504
Energy: -2.279542634714034
Energy: -2.554214097760506
Energy: -2.0533574363661407
Energy: -2.2799528858299807
Energy: -2.5094050575173514
Energy: -2.1763335906880727
Energy: -2.583898567040624
Energy: -2.7196214680484174
Energy: -2.289068106384682
Energy: -2.000142599004726
Energy: -2.453472955706073
Energy: -2.916987562636181
Energy: -2.8113310760808092
Energy: -2.8112171068559273
Energy: -2.8130562533626002
Energy: -2.812275152501204
Energy: -2.811676467371821
Energy: -3.013291679022386
Energy: -2.8122224788435135
Energy: -2.811960224565712
Energy: -2.9348051368268355
Energy: -2.8125416765253726
Energy: -2.8117601878482272
Energy: -2.0960013658430667
Energy: -2.533508151629453
Energy: -2.577643192687321
Energy: -2.5329515436140086
Energy: -2.531110123426155
Energy: -2.636103150155604
Energy: -2.839921052517648
Energy: -2.492761567633071
Energy: -2.4992676384952848
Energy: -2.8683664892951626
Energy: -2.5639423200875777
Energy: -2.493749621042713
Energy: -2.2114346050268185
Energy: -2.7124094427752645
Energy: -2.622506145160826
Energy: -2.3937466312867044
Energy: -2.791230717975489
Energy: -2.457267808642012
Energy: -2.0309948071457713
Energy: -1.8083240881771068
Energy: -1.8084028550109343
Energy: -2.0024478787354774
Energy: -2.2465605405390834
Energy: -2.0360078615155675
Energy: -2.1245993507161565
Energy: -2.3170229526221635
Energy: -2.076602738000998
Energy: -2.227286939387867
Energy: -2.5803425671832785
Energy: -1.9496823627373452
Energy: -2.129575506645173
Energy: -2.5977269514263237
Energy: -2.8962784678563622
Energy: -2.554834114186916
Energy: -2.5558853139721958
Energy: -2.6247134596507804
Energy: -2.6852675148841425
Energy: -2.546969344891631
Energy: -2.714659088211298
Energy: -2.51845353857187
Energy: -2.720880358191002
Energy: -2.5183070965439787
Energy: -3.048910345468528
Energy: -2.8794958348740933
Energy: -2.879942703196125
Energy: -2.883479390942289
Energy: -2.884030997374384
Energy: -2.878340554372565
Energy: -2.9433580096001046
Energy: -2.840036850639723
Energy: -2.8399668079418103
Energy: -2.84356803221231
Energy: -2.839910393489237
Energy: -2.8399195969572957
Energy: -2.7957674170724243
Energy: -3.006896843012353
Energy: -2.780735404797805
Energy: -2.772496438272762
Energy: -2.8386137757022274
Energy: -2.721666470800661
Energy: -2.105572331644294
Energy: -2.4380173768503433
Energy: -2.438121708758873
Energy: -2.151806799523083
Energy: -2.437793660163181
Energy: -2.1529630054932944
Energy: -2.5947779905689425
Energy: -2.7885817228353593
Energy: -2.789945690500154
Energy: -2.8451968082853876
Energy: -2.7852398525926043
Energy: -2.8066491253648715
Energy: -2.2315571693981213
Energy: -2.471880539304499
Energy: -2.6464823734495706
Energy: -2.5476063469316026
Energy: -2.443781547904644
Energy: -2.6417671504538762
Energy: -2.2136872682579742
Energy: -2.3019358952446143
Energy: -2.043254612229781
Energy: -2.6134187970525464
Energy: -3.022748685738658
Energy: -2.8605868593980954
Energy: -2.6814942903840007
Energy: -2.810185183378529
Energy: -2.7957945159675544
Energy: -2.8109637444815494
Energy: -2.8123836686367705
Energy: -2.821441194588352
Energy: -1.940943765660794
Energy: -2.7552204593128393
Energy: -2.7554254515058374
Energy: -2.594281664130523
Energy: -2.7550418984529146
Energy: -2.727983505821923
Energy: -2.8322816371440482
Energy: -2.7544358037597485
Energy: -2.693528530985387
Energy: -2.849193478625781
Energy: -2.7686667602594275
Energy: -2.940487826480341
Energy: -2.8682111440443934
Energy: -2.732974422346198
Energy: -2.733080878887707
Energy: -2.725868885020154
Energy: -2.7310791093653655
Energy: -2.732807757003289
Energy: -2.8205994151055043
Energy: -2.746924619282801
Energy: -2.770668369338431
Energy: -2.7492654430226806
Energy: -2.7538946465198446
Energy: -2.743037996362539
Energy: -2.2574170316195654
Energy: -2.450508429526131
Energy: -2.793168573424824
Energy: -2.183121352556733
Energy: -2.50329372376444
Energy: -2.5991551490575624
Energy: -2.200646174297892
Energy: -3.187575310455297
Energy: -2.2495984055861125
Energy: -2.78769209255624
Energy: -2.9810283033907274
Energy: -2.195179104493274
Energy: -2.5510581720313357
Energy: -2.5937243429793324
Energy: -2.586731887970801
Energy: -2.595193220858137
Energy: -2.7124133959533197
Energy: -2.5210119564860287
Energy: -2.1651603580262893
Energy: -2.2824001826606306
Energy: -2.5523903427794576
Energy: -2.2504059926508697
Energy: -2.282313229967937
Energy: -2.31566817286277
Energy: -2.6785633529583057
Energy: -2.858600394856822
Energy: -2.8424754986386365
Energy: -2.84413595902828
Energy: -2.851499042302918
Energy: -2.9044975350519713
Energy: -3.0853116921016133
Energy: -2.841180927196215
Energy: -2.840569125714298
Energy: -2.9350835614612087
Energy: -2.8410822628729355
Energy: -2.840368108693597
Energy: -2.6347380382794636
Energy: -2.842676560289485
Energy: -2.843609836749814
Energy: -2.8672539499228273
Energy: -2.843073118268295
Energy: -2.8433048301346036
Energy: -2.9129562454014795
Energy: -2.6631065125505073
Energy: -2.662571379445753
Energy: -2.9313224291682407
Energy: -2.6635820595060733
Energy: -2.6625767047026283
Energy: -2.2411695856700993
Energy: -2.6597096565833303
Energy: -2.6634560383846906
Energy: -2.6612427650027826
Energy: -2.6602490315581675
Energy: -2.6636801926325333
Energy: -2.2669237590510583
Energy: -2.618512408175929
Energy: -2.8188256235156017
Energy: -2.074121390755984
Energy: -2.2875073178404954
Energy: -2.1562932247254802
Energy: -2.040286677160185
Energy: -2.2866816460389847
Energy: -2.150414128837467
Energy: -2.136023700331309
Energy: -2.2846547100826013
Energy: -2.1639880435672283
Energy: -2.229026672819069
Energy: -2.688677971927544
Energy: -2.7217484842336463
Energy: -2.467545277626204
Energy: -2.8627072313716235
Energy: -2.727430540786544
Energy: -2.7858608538870184
Energy: -2.129220184130849
Energy: -2.132554244594522
Energy: -2.633702483847774
Energy: -2.131810580010237
Energy: -2.109363328779084
Energy: -3.0264315021044443
Energy: -2.697261438905148
Energy: -2.3660227699955176
Energy: -2.9492477787053013
Energy: -2.8846996127528723
Energy: -2.4747451555196256
Energy: -3.16208716253405
Energy: -2.868645806712421
Energy: -2.8948161807002295
Energy: -2.851336850997923
Energy: -2.8742299688778283
Energy: -2.864310504396064
Energy: -3.103367472992664
Energy: -2.8888875977587603
Energy: -2.900008506985622
Energy: -2.894043441603613
Energy: -2.887205375065061
Energy: -2.8813190575427985
Energy: -2.1263429694029514
Energy: -2.487785870705847
Energy: -2.5677397383052547
Energy: -2.726557067514443
Energy: -2.4955105613055606
Energy: -2.6484888303293004
Energy: -2.249938293343473
Energy: -2.4867218536687883
Energy: -2.4877210520785638
Energy: -2.5730540711570744
Energy: -2.486611412324669
Energy: -2.646759637549206
Energy: -2.491102848314431
Energy: -2.0481428668018618
Energy: -1.960776505885293
Energy: -2.275008433335471
Energy: -2.092668431265891
Energy: -1.9611525026396144

minimum gb energy = -3.187575310455297 eV
minimum distance =  2.29329478159051 Angstroms
sigma value = 81


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

Energy: -0.9577036415893977
Energy: 8.144854820638319
Energy: -1.3231522946815693
Energy: -1.3305503544950008
Energy: 11.996723897329735
Energy: -1.3122543620490723
Energy: -1.6186686478809076
Energy: -1.5290818386597225
Energy: -1.0919407689508758
Energy: -1.61994927788102
Energy: -2.0853236482093527
Energy: -1.154325231880681
Energy: -1.6209509143900342
Energy: -2.001742348853788
Energy: -2.001747837099316
Energy: -1.77540391887194
Energy: -2.0060765576025825
Energy: -1.730775839062077
Energy: -1.7541369329674747
Energy: -2.136688995018308
Energy: -1.719597747162882
Energy: -1.7201491507661608
Energy: -2.1369536233092514
Energy: -1.7635926248209925
Energy: -1.6215352156869718
Energy: -1.6392314663529517
Energy: -1.639780700797287
Energy: -1.6431936624280912
Energy: -1.639143861054726
Energy: -1.6432095339375508
Energy: -1.4585104867189345
Energy: -1.6187318599520986
Energy: -1.6192048892266306
Energy: -1.6286616353234449
Energy: -1.6187179380144596
Energy: -1.61887853243096
Energy: -1.5169815412716745
Energy: -1.5916033373352358
Energy: -1.348461818837759
Energy: -1.385021899977979
Energy: -1.543224221362643
Energy: -1.3336161107516133
Energy: -1.8654991999994022
Energy: -1.1864950671643417
Energy: -1.132490039659476
Energy: -1.8161622714142116
Energy: -1.1626397323291218
Energy: -1.8084109892996048
Energy: -1.4245638534395124
Energy: -1.46266235291291
Energy: -1.492277504559809
Energy: -1.4386283052682765
Energy: -1.543353788243885
Energy: -1.4575733700142866
Energy: -1.309982282689253
Energy: -1.4981567422438382
Energy: -1.4937593479508242
Energy: -1.6067043524401154
Energy: -1.5068638773069991
Energy: -1.487459422758591
Energy: -1.6191871215364313
Energy: -1.508614972374484
Energy: -1.5062628941462937
Energy: -1.6085306127111758
Energy: -1.5063394561550665
Energy: -1.610302515543828
Energy: -2.5729712082837497
Energy: -1.8090231782381467
Energy: -1.7450485592258285
Energy: -2.140612622590048
Energy: -1.831287285019107
Energy: -1.7295761287657778
Energy: -2.7305563829269284
Energy: -1.7487924851589334
Energy: -1.7504131747926273
Energy: -2.008580447781653
Energy: -1.7809617183317474
Energy: -2.00588849133765
Energy: -2.186915986467685
Energy: -1.6128757374159042
Energy: -1.5934951905678072
Energy: -1.4522767677411996
Energy: -1.6109980478803538
Energy: -1.5845521637710447
Energy: -1.6455904775368262
Energy: -1.5553351422209352
Energy: -1.5425598661104494
Energy: -1.5338333449070678
Energy: -1.5343684401836921
Energy: -1.542526194925867
Energy: -1.6814522326524013
Energy: -1.6081753172149615
Energy: -1.6091885311270937
Energy: -1.7744930243193624
Energy: -1.5986376141094474
Energy: -1.6578918345532492
Energy: -1.3523051818703413
Energy: -1.8170099114448686
Energy: -1.815014337036155
Energy: -1.2856893879713482
Energy: -1.8179038309158229
Energy: -1.8268440220679354
Energy: -1.5738454656349765
Energy: -1.3566342749684834
Energy: -1.3350072285283499
Energy: -1.6829505402645333
Energy: -1.2378874047964372
Energy: -1.3301125936590334
Energy: -1.6146336376707742
Energy: -1.608606372635487
Energy: -1.489067333027098
Energy: -1.5149698415589457
Energy: -1.6074058158018578
Energy: -1.4972482305620047
Energy: -1.5038883447076268
Energy: -1.6071927404221733
Energy: -1.501953118046759
Energy: -1.51469202358358
Energy: -1.6053374672635827
Energy: -1.493176266714585
Energy: -2.3846260314085095
Energy: -1.7533278937352363
Energy: -1.81292431551274
Energy: -1.8263022921245033
Energy: -1.6255485678351465
Energy: -1.7405154840722632
Energy: -2.111556528580376
Energy: -2.0016394844341745
Energy: -1.9995826530613194
Energy: -1.5895797986944062
Energy: -2.0050912150555336
Energy: -2.0044520469818585
Energy: -2.0625903659601503
Energy: -2.156903644003891
Energy: -1.9658215394795155
Energy: -2.1922411345743718
Energy: -2.1847843355786365
Energy: -1.977746147307462
Energy: -1.3152181642523493
Energy: -1.5595491045178977
Energy: -1.559270653928151
Energy: -1.6317424432927239
Energy: -1.5597898986206151
Energy: -1.5579772941919638
Energy: -1.5714043094776122
Energy: -1.664093256004641
Energy: -1.686087425825762
Energy: -1.7079893726252013
Energy: -1.6783516828134408
Energy: -1.6698108315512628
Energy: -1.8405193152816022
Energy: -1.4117964733024329
Energy: -1.4067998145194338
Energy: -1.856813340103401
Energy: -1.4046531970897842
Energy: -1.347598889938746
Energy: -1.868332673794275
Energy: -1.4224741812224444
Energy: -1.3629455446921601
Energy: -1.8200334043787378
Energy: -1.7158789837727404
Energy: -1.3538484008042382
Energy: -1.3352614232695257
Energy: -1.5084155108325028
Energy: -1.6188586126875264
Energy: -1.6113807716169002
Energy: -1.489161756447721
Energy: -1.607994448219092
Energy: -1.535300827501263
Energy: -1.4976702464954181
Energy: -1.4942608979655125
Energy: -1.6041515672574194
Energy: -1.4993167524957924
Energy: -1.503255092788863
Energy: -2.058427771795917
Energy: -1.8360907889112292
Energy: -1.8293441992620079
Energy: -1.8408597982328736
Energy: -1.8023736380687252
Energy: -1.8372213545594838
Energy: -2.3882848011260998
Energy: -1.5936414042698839
Energy: -1.6280288939155596
Energy: -2.2541164191023273
Energy: -1.5987295500288004
Energy: -2.0123269235739736
Energy: -2.0515725066919717
Energy: -1.89139520495102
Energy: -1.949066079564186
Energy: -1.8594933883318663
Energy: -1.9153541403268808
Energy: -2.0090542959604827
Energy: -1.6912023249666588
Energy: -1.638561186796124
Energy: -1.6356272224839938
Energy: -1.6369431770296985
Energy: -1.6349589807012572
Energy: -1.6368400192682544
Energy: -1.7401391012474432
Energy: -1.7104634868606865
Energy: -1.710272131494909
Energy: -1.7174707932364555
Energy: -1.711003107998923
Energy: -1.7074246813113723
Energy: -1.3421763256519588
Energy: -1.2043754135852975
Energy: -1.3358857558817896
Energy: -1.4559325872681967
Energy: -1.8347017844430893
Energy: -1.3451118556707995
Energy: -1.413933939112133
Energy: -1.8343378559697514
Energy: -1.8087581005106432
Energy: -1.3678031696016277
Energy: -1.8599813689923437
Energy: -1.2839566878505142
Energy: -1.3948869164581847
Energy: -1.290157900646358
Energy: -1.340484095359048
Energy: -1.5637423229057283
Energy: -1.5814012589879747
Energy: -1.5864524446145862
Energy: -2.0354084208037806
Energy: -1.4745737418731524
Energy: -1.323138050856782
Energy: -1.3292959449003368
Energy: -1.482408087557744
Energy: -1.3126413322137225

minimum gb energy = -2.7305563829269284 eV
minimum distance =  2.32396669286739 Angstroms
sigma value = 43


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

Energy: -0.6692872952011799
Energy: 5.797545761288283
Energy: -0.6993371432537542
Energy: -0.8363588941228828
Energy: -0.6250240960128185
Energy: -0.8351760816288651
Energy: -0.9729092600237982
Energy: -0.7917619625133678
Energy: -0.8023019059005218
Energy: -1.155026670341253
Energy: -0.893107526391463
Energy: -0.8231188988078746
Energy: -0.9050394707246382
Energy: -1.1097644454703322
Energy: -1.1088216755729792
Energy: -1.140857071309383
Energy: -1.1556453649322609
Energy: -1.1415051054559562
Energy: -1.0927511663778977
Energy: -1.2798268564661146
Energy: -1.1287290385511815
Energy: -1.1300945713210313
Energy: -1.2799397567370063
Energy: -1.1281784638606502
Energy: -1.8445339845414812
Energy: -1.4965786803624392
Energy: -1.4986982863011902
Energy: -1.495733978050769
Energy: -1.4600724177274236
Energy: -1.498535053292242
Energy: -1.8442451346585051
Energy: -1.4938463330285825
Energy: -1.4986551160841035
Energy: -1.495665866994651
Energy: -1.493489119644737
Energy: -1.4937953164468945
Energy: -1.5441703182343545
Energy: -1.0721105409839369
Energy: -1.2282836492022098
Energy: -1.5445144719056438
Energy: -1.0094585395262008
Energy: -1.726634090032207
Energy: -1.431648701950269
Energy: -1.139756084478196
Energy: -1.1401921392712806
Energy: -1.2312742564874675
Energy: -1.1348474628942617
Energy: -1.1404393130962933
Energy: -0.8735381038346166
Energy: -1.1486833347378391
Energy: -1.1101609699894712
Energy: -1.097448457413971
Energy: -1.1448600231914745
Energy: -1.0881488967797952
Energy: -1.220274920320879
Energy: -0.8913340418059011
Energy: -0.9208092745502794
Energy: -0.9490726460130146
Energy: -0.9823134429956697
Energy: -0.8952117495840007
Energy: -1.5719622636856883
Energy: -0.9384926068337284
Energy: -0.9843320440669105
Energy: -0.8890426338372428
Energy: -0.9977701439395906
Energy: -1.0178732131967878
Energy: -1.2300024059375017
Energy: -1.1438376629598652
Energy: -1.1536693457450877
Energy: -1.1232713912096688
Energy: -1.1437328612389694
Energy: -1.1419663546926413
Energy: -1.2275607914100723
Energy: -1.1398880680754306
Energy: -1.1270972263334718
Energy: -1.2671650654215958
Energy: -1.139419506886996
Energy: -1.1262969454974587
Energy: -1.6011262100996786
Energy: -1.360557896639844
Energy: -1.3760184750679454
Energy: -1.3349150029448877
Energy: -1.408570433701646
Energy: -1.3931391082469986
Energy: -1.7378663885696835
Energy: -1.3465125647100897
Energy: -1.3468962881633535
Energy: -1.484288743779806
Energy: -1.509708487089656
Energy: -1.4013273809213795
Energy: -1.3722651650281574
Energy: -1.5335734175009108
Energy: -1.3254502919601021
Energy: -1.4564438302753346
Energy: -1.4492027650620765
Energy: -1.5671447854926153
Energy: -1.3471186622651945
Energy: -1.2702696030763212
Energy: -1.2695268268077404
Energy: -1.216689432925809
Energy: -1.4231766256976486
Energy: -1.2692445160292847
Energy: -1.3209311446571466
Energy: -1.1930115969249866
Energy: -1.1930700541645414
Energy: -1.267320447234023
Energy: -1.1921312778142623
Energy: -1.1945156230358907
Energy: -1.0108457849097432
Energy: -0.9136392410380854
Energy: -0.9618839940473731
Energy: -1.1377807530336654
Energy: -1.1400138398368749
Energy: -1.0622999132158215
Energy: -0.8828445717305288
Energy: -1.1321694056628642
Energy: -1.1451799163009904
Energy: -1.0753616442875067
Energy: -1.1730566339217687
Energy: -1.0056650465760777
Energy: -1.4431270131279348
Energy: -0.9900494961196434
Energy: -0.9663369445604943
Energy: -1.1573862178986143
Energy: -0.9215830465281404
Energy: -0.9995200247350392
Energy: -0.9130091521142878
Energy: -1.0203296810275637
Energy: -1.0014185582453583
Energy: -0.6608976701508408
Energy: -1.1902444924099396
Energy: -0.9977736898953729
Energy: -1.448362014445975
Energy: -1.2507527473591935
Energy: -1.0222362587143041
Energy: -0.9879193966089986
Energy: -1.1422692799065532
Energy: -0.9845685145217643
Energy: -1.389131033078545
Energy: -1.209875453200921
Energy: -1.1918810190327709
Energy: -1.2451467418665076
Energy: -1.185147151339256
Energy: -1.1917545899210087
Energy: -1.2865146350318104
Energy: -1.1947895588145363
Energy: -1.1941039717792161
Energy: -1.1939793770928093
Energy: -1.1935665933451693
Energy: -1.193706878887592
Energy: -1.6082944295052348
Energy: -1.3751107855323177
Energy: -1.3749038160445075
Energy: -1.3736108405250833
Energy: -1.3754116923570272
Energy: -1.374056216201402
Energy: -1.650226930300916
Energy: -1.3585428766660275
Energy: -1.357955245016184
Energy: -1.4166245179591597
Energy: -1.4077628358563463
Energy: -1.3571990724162524
Energy: -1.7296267431183983
Energy: -0.7707623244165422
Energy: -0.9501441039808658
Energy: -0.8118583196694473
Energy: -1.1669664115952378
Energy: -0.970451139532235
Energy: -0.9528914988778693
Energy: -1.0586364840456417
Energy: -1.058789273209492
Energy: -1.1412590353810022
Energy: -1.3607883472762838
Energy: -1.0567245530470961
Energy: -1.057640179928132
Energy: -0.7512379433245111
Energy: -0.7606840281162707
Energy: -1.138662384565756
Energy: -0.8620947189510985
Energy: -1.0007117196386832
Energy: -0.6391277554717733
Energy: -0.9751296911380621
Energy: -0.9396298976772852
Energy: -0.9231844912537296
Energy: -0.7499423652193723
Energy: -0.9552087381693374

minimum gb energy = -1.8445339845414812 eV
minimum distance =  2.29727985377349 Angstroms
sigma value = 57


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

Energy: -1.3931164714913868
Energy: 6.663829611414524
Energy: -0.643541424526849
Energy: -1.300296772531499
Energy: -0.49173556179326433
Energy: -0.6343430503095678
Energy: -1.342418828857077
Energy: -1.3833432933849847
Energy: -1.114427965850578
Energy: -1.405856198037721
Energy: -1.3342667747961359
Energy: -1.5303028052807057
Energy: -1.338318042790411
Energy: -1.5668643373747746
Energy: -1.5685457988907994
Energy: -1.3681510620055737
Energy: -1.519050964893104
Energy: -1.5736587994170312
Energy: -1.3150535320479968
Energy: -1.5589867697718203
Energy: -1.5564603130567323
Energy: -1.4387896416485115
Energy: -1.5505258122768564
Energy: -1.434222741677258
Energy: -1.8863427105412083
Energy: -1.5063897748760238
Energy: -1.7093544733825021
Energy: -1.857655378510162
Energy: -1.6116025516250914
Energy: -1.8847758418687228
Energy: -1.848456535272231
Energy: -1.8752462306583082
Energy: -1.8650232739367751
Energy: -1.790177279369027
Energy: -1.8837344180911928
Energy: -1.8746380605824635
Energy: -1.8308386138932096
Energy: -1.4385887002441644
Energy: -1.3670167081660471
Energy: -1.5444444046873567
Energy: -1.505022372641197
Energy: -1.5062101853528496
Energy: -1.788399205859826
Energy: -1.2607536016439713
Energy: -1.263439273412073
Energy: -1.6623842078180369
Energy: -1.2537840691897753
Energy: -1.2677384813654795
Energy: -1.4369646222380121
Energy: -1.2817300419622841
Energy: -1.283892560211218
Energy: -1.2796981061948451
Energy: -1.2403206851623485
Energy: -1.2797102794691764
Energy: -1.778174331347264
Energy: -1.1628853563706774
Energy: -1.1592001620814938
Energy: -1.5989102836696714
Energy: -1.0777546208130238
Energy: -1.1226997542573018
Energy: -2.011868706146081
Energy: -1.063382128557552
Energy: -1.2902987611476613
Energy: -1.8549889091334275
Energy: -1.1443636017767038
Energy: -1.3574014510876065
Energy: -1.5058346815693955
Energy: -0.9557277957220722
Energy: -0.9729275324437267
Energy: -0.9856981299661217
Energy: -0.9171946686889212
Energy: -0.9533900055490899
Energy: -0.9549232290691704
Energy: -0.8795044503554986
Energy: -0.9289743553333432
Energy: -0.8625882254351958
Energy: -0.9277400093285139
Energy: -0.9476247562518366
Energy: -1.8090190453658577
Energy: -1.3938264722247735
Energy: -1.2142308704043185
Energy: -1.4439781627540373
Energy: -1.28086562445225
Energy: -1.3110463542250508
Energy: -1.447263677967047
Energy: -1.5033562320225369
Energy: -1.5040668603465246
Energy: -1.3363720998592916
Energy: -1.5033552939880728
Energy: -1.5043039591216156
Energy: -1.7674415475910932
Energy: -1.4412966982244007
Energy: -1.392557110129944
Energy: -1.8772809890355766
Energy: -1.320518360424521
Energy: -1.3148867395822554
Energy: -1.5079747950527618
Energy: -1.691835636627533
Energy: -1.6853529561543845
Energy: -1.6850277455067544
Energy: -1.686471968791105
Energy: -1.6855266572885599
Energy: -1.5744667590143189
Energy: -1.6921521296057518
Energy: -1.6895115345762626
Energy: -1.6830572658406624
Energy: -1.6920839942806607
Energy: -1.6889138163026813
Energy: -1.9425836223110535
Energy: -1.6550790502722454
Energy: -1.6586241928230856
Energy: -1.2523184750844858
Energy: -1.7592078607018125
Energy: -1.4062181956658006
Energy: -1.6727537554196292
Energy: -1.6235453246735103
Energy: -1.693518217720786
Energy: -1.7193744665718098
Energy: -1.6050212983388499
Energy: -1.6861751706341421
Energy: -1.856104651667304
Energy: -1.1024533035863102
Energy: -1.309253057193302
Energy: -1.4276208194016486
Energy: -1.6637596607905503
Energy: -1.0800825535250353
Energy: -1.1693410773525101
Energy: -1.1596702240341716
Energy: -1.1251027733019108
Energy: -1.004286577232256
Energy: -1.0136923144225438
Energy: -1.0856105368107363
Energy: -1.4267445522793736
Energy: -1.3373668934720102
Energy: -0.9923839927918092
Energy: -1.3695270390984255
Energy: -1.2000875272881035
Energy: -1.1771245281058744
Energy: -1.2268636882561108
Energy: -0.8675102148029488
Energy: -1.2861950240238684
Energy: -1.2470062954984356
Energy: -0.8650233396250412
Energy: -1.5425786592016484

minimum gb energy = -2.011868706146081 eV
minimum distance =  2.30746044995235 Angstroms
sigma value = 17


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

Energy: -1.7226484556909778
Energy: 8.975300762098477
Energy: -1.0806912492545673
Energy: -0.9907579160283743
Energy: -0.5151089310894527
Energy: -1.0003159781995803
Energy: -1.2674498541544885
Energy: -1.1725935309045743
Energy: -0.9817284937640186
Energy: -1.140986979795753
Energy: -1.1424503771337078
Energy: -1.0801570769640023
Energy: -1.1888794222955896
Energy: -0.9097340141589072
Energy: -0.9321988490288182
Energy: -1.2049449318356584
Energy: -0.9523116921945363
Energy: -1.0245566362396041
Energy: -1.225914082133528
Energy: -1.1244332468365918
Energy: -1.0574507470583092
Energy: -1.2058253565463755
Energy: -1.0764305268881056
Energy: -1.0638641977752161
Energy: -1.3526251318863298
Energy: -1.3721127568622633
Energy: -1.408821622502833
Energy: -1.046128720830934
Energy: -1.3962208728649401
Energy: -1.2605310229453346
Energy: -1.5747560976377195
Energy: -1.2507482988205425
Energy: -1.2512840190525483
Energy: -1.6456978833243319
Energy: -1.2464931126228682
Energy: -1.6423824387723052
Energy: -1.6238272829402722
Energy: -1.3680139931958633
Energy: -1.3653003372943737
Energy: -1.2111332510183737
Energy: -1.5698519926290986
Energy: -1.633469561882508
Energy: -1.6230847895888838
Energy: -1.5089793382922436
Energy: -1.509204726016038
Energy: -1.509301529468039
Energy: -1.5094534836549482
Energy: -1.5087073703569616
Energy: -1.7527479428465547
Energy: -1.556717096674715
Energy: -1.5581348430053676
Energy: -1.3650939309359502
Energy: -1.5564343110140197
Energy: -1.384944375695736
Energy: -1.2577376082036733
Energy: -1.2544304739082572
Energy: -1.2506931127927807
Energy: -1.2552828298604397
Energy: -1.212092382098667
Energy: -1.257981399596335
Energy: -1.4494154819828202
Energy: -1.170643035726354
Energy: -1.2628860413487213
Energy: -1.3929580736761809
Energy: -1.173773927792186
Energy: -1.2621353805596647
Energy: -1.646878357728339
Energy: -1.123344611111954
Energy: -1.0577631290870164
Energy: -1.326835173771696
Energy: -1.2482743045372373
Energy: -1.10875742083952
Energy: -1.6326294701562893
Energy: -1.1553569496436968
Energy: -1.184451047726757
Energy: -1.2541784325676362
Energy: -1.1967469645100055
Energy: -1.2652507541932319
Energy: -1.3584620816099453
Energy: -1.1909732807256306
Energy: -1.1925301956490428
Energy: -1.1920207477010245
Energy: -1.19430854956761
Energy: -0.9661152409397835
Energy: -0.8438980455330338
Energy: -1.084524755983098
Energy: -1.0914469092872678
Energy: -0.8567755478670068
Energy: -1.0694283017471087
Energy: -1.1238777354478893
Energy: -1.2690201992305152
Energy: -1.1918518592162992
Energy: -1.0863785449699817
Energy: -1.1044912056875944
Energy: -1.1258742457123845
Energy: -1.1110999177609604
Energy: -1.437488757514269
Energy: -1.1403809920639434
Energy: -1.042692641552366
Energy: -1.350424051068393
Energy: -1.2033735580888625
Energy: -1.0268219067189208

minimum gb energy = -1.7527479428465547 eV
minimum distance =  2.29911555991529 Angstroms
sigma value = 17


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

Energy: -1.577159731970251
Energy: 7.079046728552598
Energy: -1.6451726844526156
Energy: -1.7114400725967518
Energy: -1.3114237965086306
Energy: -1.6454416292908236
Energy: -1.5677778484455194
Energy: -1.5242541186095484
Energy: -1.7716474403627502
Energy: -1.92780640930363
Energy: -1.5435148152514182
Energy: -1.8530535804776298
Energy: -1.6293596916324977
Energy: -1.8414732367367972
Energy: -1.6659048804361303
Energy: -1.4900422979076493
Energy: -1.8377188993491411
Energy: -1.8068452277014995
Energy: -1.7577295813175127
Energy: -1.685430374162075
Energy: -1.7611481249512728
Energy: -1.3734783996406887
Energy: -1.597679898415606
Energy: -1.5394298772796675
Energy: -1.9400823835249843
Energy: -1.6036701208983135
Energy: -1.9477095140355345
Energy: -1.8417091785713058
Energy: -1.6604587901257462
Energy: -1.768840453445744
Energy: -1.6920066544812857
Energy: -1.6859071691845882
Energy: -1.6200086782129768
Energy: -1.490971247336675
Energy: -1.6773634352669755
Energy: -1.6989295130697137
Energy: -2.0466452214362514
Energy: -1.605365273707736
Energy: -1.6029468765417085
Energy: -1.5144384170324225
Energy: -2.028403927866794
Energy: -1.831833260226082
Energy: -2.0033610057656213
Energy: -1.8125573486793296
Energy: -2.0829516109952406
Energy: -1.8713180503069355
Energy: -1.8589008942511986
Energy: -1.8889389510220798
Energy: -2.014614513843554
Energy: -1.4757646490300278
Energy: -1.4479701772155142
Energy: -1.7227074815040073
Energy: -1.5094178185885039
Energy: -1.4848345920166415
Energy: -1.936977064232912
Energy: -2.2238698042006706
Energy: -2.1449295681123792
Energy: -2.420300787434217
Energy: -2.0571973524716167
Energy: -1.8050134988424795
Energy: -1.9263794519446755
Energy: -2.165363545765819
Energy: -2.23915107429744
Energy: -1.963519149672229
Energy: -2.1620395097419136
Energy: -2.420892597318686
Energy: -1.8901386858863733
Energy: -1.7550833398063204
Energy: -1.6867597850599203
Energy: -1.5734861908589879
Energy: -1.533259626631716
Energy: -1.7896688322160277
Energy: -2.075685351006194
Energy: -1.9314820876768952
Energy: -1.6973274791193238
Energy: -1.9060464866394236
Energy: -1.8943173521306242
Energy: -1.937990564821412
Energy: -2.16301053136168
Energy: -1.5810943256079606
Energy: -1.6204075545238166
Energy: -1.809542740178708
Energy: -1.6442066687929007
Energy: -1.5617539506768217
Energy: -1.658339202555109
Energy: -1.9018847013484708
Energy: -2.130564591113552
Energy: -1.6742198836112208
Energy: -2.1851745562313782
Energy: -2.0717086766169217
Energy: -1.7066952120984735
Energy: -1.6352310865612156
Energy: -1.671294455255258
Energy: -1.6609654986256002
Energy: -1.9396221511694098
Energy: -1.6465316782751993
Energy: -1.8727431302592898
Energy: -1.7306757835268023
Energy: -1.7570009766244508
Energy: -1.6904890490525148
Energy: -1.6195032525967346
Energy: -1.674697845552214
Energy: -1.9821459599739168
Energy: -1.588123296800628
Energy: -1.834870331303056
Energy: -1.5772993583828148
Energy: -1.57183656642973
Energy: -1.6875873499414937
Energy: -2.148891761860316
Energy: -1.6738708580221322
Energy: -1.8509901579637018
Energy: -1.5633909386915903
Energy: -1.6055653211526701
Energy: -1.8698794023546779
Energy: -1.8310942675608854
Energy: -2.171989359935067
Energy: -2.171842945271403
Energy: -1.6497333847195759
Energy: -2.011247774254148
Energy: -1.5751618424148845
Energy: -1.762366744900694
Energy: -1.8037723934589822
Energy: -1.7962272650754343
Energy: -1.6927792936169699
Energy: -1.6317013265218796
Energy: -1.7833597603796831
Energy: -2.0199029107533826
Energy: -1.556332847867853
Energy: -1.6813317415363171
Energy: -1.8370249232404798
Energy: -1.560312599912181
Energy: -1.5994871937974913
Energy: -2.1045388976458637
Energy: -1.7757288556771504
Energy: -1.77779199492303
Energy: -1.5735270926133813
Energy: -1.8924999146092991
Energy: -1.8178232773769754
Energy: -1.578966278287122
Energy: -1.7236357338162955
Energy: -1.856547111601239
Energy: -1.6855484536444283
Energy: -1.6276537707407408
Energy: -1.6160549724549782
Energy: -1.8428511763810198
Energy: -1.838589781425619
Energy: -1.8106343198643955
Energy: -1.6691097103236525
Energy: -1.62526319012516
Energy: -1.8109770132922454
Energy: -1.9107212110566616
Energy: -1.611289775589665
Energy: -1.6238775144439064
Energy: -1.6305360859072382
Energy: -1.5950325435988237
Energy: -1.8664779493315062
Energy: -1.6914794077856008
Energy: -1.6731100993054162
Energy: -1.6721003906894103
Energy: -1.5497039410657678
Energy: -1.6756750941458376
Energy: -1.5436994543251692
Energy: -1.6294470271120494
Energy: -1.5065162216566923
Energy: -2.1065212977779955
Energy: -1.47512288258028
Energy: -1.6273410799860373
Energy: -1.7205660307816812
Energy: -2.007800316846573
Energy: -2.1468081365360816
Energy: -2.115351693235927
Energy: -1.8950356281347647
Energy: -1.9467417678818932
Energy: -1.977314907863728
Energy: -1.9158941506541076
Energy: -1.7857832504792324
Energy: -1.8754131495945383
Energy: -1.8892663541252088
Energy: -2.0088740360700363
Energy: -1.9363461617851256
Energy: -1.9109679340644714
Energy: -2.1914733673487525
Energy: -1.9616892367306717
Energy: -2.064619623859766
Energy: -1.8700386406145038
Energy: -2.108713946107179
Energy: -2.0890622441583635
Energy: -2.171297498329147
Energy: -2.4264852453023984
Energy: -2.244048335065787
Energy: -2.1872431618229804
Energy: -2.1688771289154727
Energy: -1.7933767261250282
Energy: -1.5408007941486603
Energy: -1.5320602855206344
Energy: -1.8416971404233753
Energy: -1.4941349304534333
Energy: -1.504822081231462
Energy: -1.9511735963867718
Energy: -1.9084070434808702
Energy: -1.9033758490356247
Energy: -1.9385282489681601
Energy: -1.9763087546622757
Energy: -1.9024878012316924
Energy: -2.1057923184047316
Energy: -2.107134908672641
Energy: -2.090868649189369
Energy: -2.015242748267833
Energy: -1.923451052898735
Energy: -1.9525421859086407
Energy: -1.9770829432505284
Energy: -1.8631177169661517
Energy: -1.8361921121718525
Energy: -1.8845152073396452
Energy: -1.8569550630891754
Energy: -1.836715323342783
Energy: -1.730424326355371
Energy: -1.685710443157468
Energy: -1.9162787565886346
Energy: -1.9665971607645298
Energy: -1.6757474699443065
Energy: -1.6742785694932527
Energy: -1.9374730038718289
Energy: -1.6429595297642237
Energy: -1.6801194591841226
Energy: -1.6446397488467326
Energy: -1.6625816345020923
Energy: -1.683248947217679
Energy: -2.0400087574068237
Energy: -1.6055180816312684
Energy: -1.5252393915939428
Energy: -1.687577217754848
Energy: -1.5932618984691946
Energy: -1.561322055095773
Energy: -1.5500263996812222
Energy: -1.6256208686595892
Energy: -1.9273898008544543
Energy: -1.5762926240875834
Energy: -1.6489146740839318
Energy: -1.8019865582961712
Energy: -1.9978882741254895
Energy: -1.9265240949612308
Energy: -1.579954167927025
Energy: -1.6398660264134879
Energy: -2.1595753462719802
Energy: -1.567282419715951
Energy: -2.0726241481337317
Energy: -2.0320035045169624
Energy: -1.7390829943207224
Energy: -1.5905788275113437
Energy: -1.8388309473045958
Energy: -1.6214974681946095
Energy: -2.0054168865044155
Energy: -1.6365662363020808
Energy: -1.7152785527944119
Energy: -1.566730701432886
Energy: -1.7159230352797266
Energy: -1.8132690113197627

minimum gb energy = -2.4264852453023984 eV
minimum distance =  2.30827022149505 Angstroms
sigma value = 57


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

Energy: -1.8642402746142648
Energy: 6.160192819015951
Energy: -1.9971257087839278
Energy: -2.1017793279097408
Energy: -2.103572991981938
Energy: -2.315889646254873
Energy: -2.026964266869481
Energy: -2.141277928316128
Energy: -2.5164601850421024
Energy: -2.6311942093780387
Energy: -2.297343469987426
Energy: -2.568410686438086
Energy: -2.2855136104498905
Energy: -2.5319205100039963
Energy: -2.529689854970337
Energy: -2.161306162222371
Energy: -2.645376807200363
Energy: -2.697046133220016
Energy: -2.0561889938428592
Energy: -2.56579761433344
Energy: -2.307400979782447
Energy: -2.1005089910079384
Energy: -2.570756945230595
Energy: -2.361647405766488
Energy: -2.4117240590757216
Energy: -2.4436245714462337
Energy: -2.3783303505550504
Energy: -2.0745738281404864
Energy: -2.2770762803657885
Energy: -2.337924089501643
Energy: -2.915137937658562
Energy: -2.413152747733657
Energy: -2.2468340828545714
Energy: -2.585789848320642
Energy: -2.3706036204920165
Energy: -2.2400645621645316
Energy: -2.4359560886830534
Energy: -2.251094803733123
Energy: -2.439164072444931
Energy: -2.204055883748544
Energy: -2.4279143138860575
Energy: -2.336106065722537
Energy: -2.597441241053581
Energy: -1.9739521086388991
Energy: -2.528480573069191
Energy: -2.3937239410860616
Energy: -2.074307320031012
Energy: -2.556540878243
Energy: -2.204377156892563
Energy: -2.2676933646561337
Energy: -2.2802982246234724
Energy: -2.275261980228841
Energy: -2.5283949339969767
Energy: -2.3023434426363796
Energy: -2.268884502883417
Energy: -2.518278836937384
Energy: -2.5167948784642236
Energy: -2.6182642123600264
Energy: -2.5997433198846074
Energy: -2.5196361663608493
Energy: -2.454275027032483
Energy: -2.5478279027831525
Energy: -2.621327775055038
Energy: -2.3739574226306077
Energy: -2.5334033397070477
Energy: -2.6583681524096483
Energy: -2.438103759316986
Energy: -2.549736313974273
Energy: -2.2940556664532052
Energy: -2.3070280140709927
Energy: -2.3713834979931323
Energy: -2.3239410524912922
Energy: -2.467897319421337
Energy: -2.3357003889429526
Energy: -2.264406596343882
Energy: -2.402593772842612
Energy: -2.2691758886628963
Energy: -2.2718616159281253
Energy: -2.4191620942420906
Energy: -2.3046379376836046
Energy: -2.2903598672788594
Energy: -2.3971093778878756
Energy: -2.4630775935608886
Energy: -2.406120154270918
Energy: -2.4537358944232315
Energy: -2.535247689041527
Energy: -2.5475659485319837
Energy: -2.4814140401238203
Energy: -2.528584611312145
Energy: -2.592229014852492
Energy: -2.5305888742770697
Energy: -2.2702909863618195
Energy: -2.329865544493197
Energy: -2.6531462034111635
Energy: -2.39498047450953
Energy: -2.5262860764559005
Energy: -2.439432043848005
Energy: -2.8223403157943836
Energy: -2.600620182903894
Energy: -2.245431172577436
Energy: -2.4888558822317193
Energy: -2.2549617449931056
Energy: -2.5518609222333213
Energy: -2.537888637191167
Energy: -2.610340918538562
Energy: -2.5003805259985734
Energy: -2.4807317114719076
Energy: -2.6051807455890916
Energy: -2.345935300591562
Energy: -2.462791892561748
Energy: -2.2548343676393383
Energy: -2.1886689685621405
Energy: -2.6992221625315787
Energy: -2.2846164179525825
Energy: -2.0660300043459556
Energy: -2.468865033024758
Energy: -2.075015983942975
Energy: -2.464600704757115
Energy: -2.4842262026730606
Energy: -2.451807420500665
Energy: -1.9904143221045254
Energy: -2.031975141884023
Energy: -2.330853946326423
Energy: -2.293996159124583
Energy: -2.3082794345274795
Energy: -2.303488816861903
Energy: -2.248066877257642
Energy: -2.4584760800789707
Energy: -2.018530065212693
Energy: -2.1994372292803925
Energy: -2.553178806259716
Energy: -2.306628310045344
Energy: -2.096558441195566
Energy: -2.3888291841469846
Energy: -2.2802536464431213
Energy: -2.267281833575978
Energy: -2.4561603413605773
Energy: -2.204369032354374
Energy: -2.4054969464643583
Energy: -2.196731815975689
Energy: -2.3187286347250704
Energy: -2.2111678141939626
Energy: -2.2372753413108057
Energy: -2.1212019561564834
Energy: -2.12647116316529
Energy: -2.348707347414245
Energy: -2.6298675989111597
Energy: -2.346342133602436
Energy: -2.6705178780709784
Energy: -2.3921173469325683
Energy: -2.0330478783495556
Energy: -2.101415055023339
Energy: -2.372158999177165
Energy: -2.194404624753917
Energy: -2.2698972794847365
Energy: -2.3146578939611167
Energy: -2.2377443205407914
Energy: -2.130012661929113
Energy: -2.2094489213194466
Energy: -1.9550021499645103
Energy: -2.282566521308844
Energy: -2.2113996440048664

minimum gb energy = -2.915137937658562 eV
minimum distance =  2.29193818631532 Angstroms
sigma value = 43


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

Energy: -1.5102391919849771
Energy: 5.139751618176417
Energy: -1.3212818356351992
Energy: -1.2657167638785538
Energy: -1.4057727548692027
Energy: -1.2789561289333968
Energy: -1.3082523017876562
Energy: -1.4261924811462001
Energy: -1.3863802720232874
Energy: -1.441245036947717
Energy: -1.3756884631515323
Energy: -1.4080368622721176
Energy: -1.434504794797573
Energy: -1.1401345798753688
Energy: -1.258084835252874
Energy: -1.3833033459329676
Energy: -1.1351478182547425
Energy: -1.226977115636248
Energy: -1.58750778587988
Energy: -1.2606362453535591
Energy: -1.2432454886347162
Energy: -1.3778066089645045
Energy: -1.2703022105503077
Energy: -1.2693421181256526
Energy: -1.5789306931611988
Energy: -1.283252465822144
Energy: -1.3217292257643358
Energy: -1.30455449794522
Energy: -1.273215094028329
Energy: -1.3471375418842828
Energy: -1.5936555391956597
Energy: -1.2908025495275008
Energy: -1.2728286371146216
Energy: -1.1453634617058142
Energy: -1.2845267028224951
Energy: -1.2395753652111707
Energy: -1.5505096436496166
Energy: -1.3120194011752593
Energy: -1.2841867079914926
Energy: -1.369635651891903
Energy: -1.4960068201284844
Energy: -1.4264584167962449
Energy: -1.5978939895489086
Energy: -1.1577678837855572
Energy: -1.2467232909223316
Energy: -1.3980914409853349
Energy: -1.2631686773240247
Energy: -1.35075231053557
Energy: -1.561951530544486
Energy: -1.5066964933421492
Energy: -1.214238806824719
Energy: -1.2467462253668966
Energy: -1.455326631820454
Energy: -1.4565050539533921
Energy: -1.6335114740520973
Energy: -1.282362601824683
Energy: -1.1964487020431775
Energy: -1.4252967691203975
Energy: -1.1168251195458896
Energy: -1.404618386478108
Energy: -1.5546945631546516
Energy: -1.4606726568229844
Energy: -1.4364867374222228
Energy: -1.3266002260282401
Energy: -1.366309179276257
Energy: -1.9621745043248586
Energy: -1.6339077420824908
Energy: -1.4885545903968411
Energy: -1.4214369163183451
Energy: -1.3408185980877412
Energy: -1.6207002593730355
Energy: -1.453027865014391
Energy: -1.5040619231021581
Energy: -1.3222881207584851
Energy: -1.582009931616665
Energy: -1.330259889969791
Energy: -1.294247809116296
Energy: -1.2770085567428573
Energy: -1.3966554665414324
Energy: -1.7464235326667732
Energy: -1.505989421639152
Energy: -1.417602077929457
Energy: -1.6753405803872117
Energy: -1.2799053773520406
Energy: -1.5177882564231435
Energy: -1.4141584161961833
Energy: -1.4890193596622339
Energy: -1.295887131588346
Energy: -1.3303170505652977
Energy: -1.2271105849999198
Energy: -1.2109475332055166
Energy: -1.3673348558007625
Energy: -1.475123002334201
Energy: -1.2810615075284246
Energy: -1.6137008150744963
Energy: -1.2952522042747
Energy: -1.6483962717987433
Energy: -1.5941961013725527
Energy: -1.4385769925059075
Energy: -1.545404364769771
Energy: -1.4035273427472
Energy: -1.3282948986400769
Energy: -1.5655041625304975
Energy: -1.5550920924689096
Energy: -1.5854529496826573
Energy: -1.5219759838995464
Energy: -1.574577930926722
Energy: -1.6819666757491567
Energy: -1.6240498458391706
Energy: -1.4221462332068857
Energy: -1.3185354799549573
Energy: -1.5248798775109287
Energy: -1.3713894796909343
Energy: -1.2963140375043545
Energy: -1.463896360837007
Energy: -1.438595820030378
Energy: -1.2936633994024727
Energy: -1.0565062007530543
Energy: -1.3886386692667807
Energy: -1.372590400176239
Energy: -1.679798838994757
Energy: -1.4925512806867216
Energy: -1.420259164346869
Energy: -1.4896247166675811
Energy: -1.0855003471032558
Energy: -1.4656837722794085
Energy: -1.4021076474127916
Energy: -1.2983359352365982
Energy: -1.3217172413436118
Energy: -1.3418046589564385
Energy: -1.3745795822805895
Energy: -1.5693449915750184
Energy: -1.6711388060389214
Energy: -1.6078813197683106
Energy: -1.5401936960716838
Energy: -1.2936379632069142
Energy: -1.6530203868218618
Energy: -1.3492598903754547
Energy: -1.57771943340011
Energy: -1.2114589985408526
Energy: -1.3173186430380126
Energy: -1.3238879018121892
Energy: -1.296635695871322
Energy: -1.3050871671003001
Energy: -1.6321275944964801
Energy: -1.3180577617571185
Energy: -1.3286138138388845
Energy: -1.2617625143168816
Energy: -1.4470180278078926
Energy: -1.3261405560378412
Energy: -1.7048145579385483
Energy: -1.182801433957024
Energy: -1.1591227567727922
Energy: -1.363761883182175
Energy: -1.3952882358880445
Energy: -1.2367741404237216
Energy: -1.6038256076741586
Energy: -1.30610387857308
Energy: -1.2979934501627974
Energy: -1.4523026066187796
Energy: -1.394724709836409
Energy: -1.1833337316387174
Energy: -1.6138904703661678
Energy: -1.3701993626017406
Energy: -1.362957453995193
Energy: -1.104372195235026
Energy: -1.3524533468981184
Energy: -1.350746087003692
Energy: -1.5561120146715661
Energy: -1.3566511247230189
Energy: -1.2650166809451455
Energy: -1.547394332373902
Energy: -1.294854338873327
Energy: -1.4598619317610513
Energy: -1.5715278645275261
Energy: -1.2123314136433032
Energy: -1.1712630491168525
Energy: -1.345201277517305
Energy: -1.1195400114209069
Energy: -1.3329439970868155
Energy: -1.397689193722203
Energy: -1.2512338732168784
Energy: -1.3618137347661812
Energy: -1.2917410064723258
Energy: -1.3185674154182967
Energy: -1.317688866244313
Energy: -1.4816782800677424
Energy: -1.2559052807749498
Energy: -1.3065778732899145
Energy: -1.2214732433300703
Energy: -1.2156923919300506
Energy: -1.258272765009381
Energy: -1.3748080562884637
Energy: -1.3085598470710191
Energy: -1.3746522187516386
Energy: -1.277063095159534
Energy: -1.3364858669739634
Energy: -1.3906636259229834
Energy: -1.6001483468076785
Energy: -1.2593883485095174
Energy: -1.2582840398441943
Energy: -1.6813220693442175
Energy: -1.2819763448408696
Energy: -1.4782461793001742
Energy: -1.6292436351373454
Energy: -1.232540711258791
Energy: -1.2695682117823148
Energy: -1.5152291131461482
Energy: -1.1351456704573473
Energy: -1.1946065485684898
Energy: -1.1868801093800638
Energy: -1.3233090446386515
Energy: -1.4053418358504055
Energy: -1.4424443654370358
Energy: -1.3300797478361508
Energy: -1.465399280295148

minimum gb energy = -1.9621745043248586 eV
minimum distance =  2.30263309904383 Angstroms
sigma value = 81


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

Energy: 0.15726931746942172
Energy: -0.8728587628636311
Energy: -1.9181571979956853
Energy: -2.1070608793579146
Energy: -2.113674230590095
Energy: -1.9181196034259305
Energy: -1.1337967025099578
Energy: -2.096101580711565
Energy: -2.1283302658220187
Energy: -2.0981962348043606
Energy: -1.98614321437253
Energy: -2.029652205220483
Energy: -1.3944194794225182
Energy: -1.8751582022824622
Energy: -2.012500166444123
Energy: -2.127692866186023
Energy: -2.010511571466798
Energy: -1.9031589114180645
Energy: -1.1962333551620365
Energy: -1.9089397536413502
Energy: -1.851028620959169
Energy: -2.1810165310442913
Energy: -1.9089880056809971
Energy: -2.0631816472789017
Energy: -2.3255129977483775
Energy: -2.125366289861595
Energy: -2.1407288077851683
Energy: -2.005816141845066
Energy: -2.110320585040383
Energy: -2.2093778266813646
Energy: -2.151906707016882
Energy: -2.148601821868714
Energy: -1.9496189468844496
Energy: -1.9047234225622822
Energy: -2.1495401468599042
Energy: -1.9173755865384519
Energy: -1.126912460215504
Energy: -2.125797598368875
Energy: -1.9357510042516208
Energy: -2.0791753594964946
Energy: -2.1311200140978785
Energy: -1.9301077908850477
Energy: -1.8957550411517263
Energy: -1.9960569646807265
Energy: -1.9516683515952733
Energy: -2.080630100290638
Energy: -1.8740768445517466
Energy: -2.0467211070987967
Energy: -1.2443121181420314
Energy: -1.9089794718826048
Energy: -2.010006785083211
Energy: -2.1331644535942873
Energy: -1.947285708157387
Energy: -1.978996881507831
Energy: -2.3252571199825294
Energy: -2.12978056990792
Energy: -2.1788420314191557
Energy: -1.9007463043505028
Energy: -2.129295921350414
Energy: -2.1400265280850728

minimum gb energy = -2.3255129977483775 eV
minimum distance =  2.40662816774968 Angstroms
sigma value = 3


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

Energy: -1.1558461876477415
Energy: 5.027767531981893
Energy: -1.0947172293471936
Energy: -1.2116093655813
Energy: -1.2423234730515043
Energy: -1.0775468046593144
Energy: -1.1499405919201324
Energy: -1.4958895511006591
Energy: -1.790417527711322
Energy: -1.3394134956409818
Energy: -1.5596317447707961
Energy: -1.7832994114627874
Energy: -1.020671651584259
Energy: -1.128077121075576
Energy: -1.3351213722307487
Energy: -1.1581282656839458
Energy: -1.2747441025063708
Energy: -1.2790271601693335
Energy: -1.1063630294298752
Energy: -1.3294536814192208
Energy: -1.2972573310111293
Energy: -1.2149884845386199
Energy: -1.2307819214779017
Energy: -1.3822647474829477
Energy: -1.2332432360881787
Energy: -1.3065113966421984
Energy: -1.318376064704944
Energy: -1.1603848965265822
Energy: -1.3103926877759295
Energy: -1.40080991524305
Energy: -1.3551337859516712
Energy: -1.2443914907767264
Energy: -1.1674681997622707
Energy: -1.2282800145927524
Energy: -1.2286918347699889
Energy: -1.2168569572094765
Energy: -1.2627547791749776
Energy: -1.3182763316536692
Energy: -1.3832079987708454
Energy: -1.3233075043709073
Energy: -1.3202881748915751
Energy: -1.3873215846583247
Energy: -1.2552697831172446
Energy: -1.1693993017338264
Energy: -1.1615304346746615
Energy: -1.2992723755672597
Energy: -1.2153827020856471
Energy: -1.4414133391622006
Energy: -1.3416797292767348
Energy: -1.2089389156457617
Energy: -1.3202894032133312
Energy: -1.3103121338402575
Energy: -1.1652881878574588
Energy: -1.3675317596197905
Energy: -1.3945243247697139
Energy: -1.392526817187605
Energy: -1.3106470116879785
Energy: -1.406897359849923
Energy: -1.3264649150343508
Energy: -1.3107112534618113
Energy: -1.1547202266778709
Energy: -1.3529976175153875
Energy: -1.277808360955945
Energy: -1.2495276377524445
Energy: -1.2796978551036275
Energy: -1.1842561828408784
Energy: -1.3264193113530651
Energy: -1.4033664516112339
Energy: -1.3758430095786356
Energy: -1.1019210423417993
Energy: -1.17685481324028
Energy: -1.3505106297154437
Energy: -1.2973360599827939
Energy: -1.3071026633115501
Energy: -1.2601387151508099
Energy: -1.3369457253914139
Energy: -1.365747222983112
Energy: -1.5543912602182126
Energy: -1.2854462719717124
Energy: -1.1860340473061162
Energy: -1.1253678444265884
Energy: -1.5167613237142246
Energy: -1.3005375691478853
Energy: -1.3037368943059975
Energy: -1.3799972111074905
Energy: -1.3117009305458114
Energy: -1.2872961445043263
Energy: -1.4938986138776045
Energy: -1.2698729097643826
Energy: -1.3683026674628764
Energy: -1.3811856628597672
Energy: -1.386960238469242
Energy: -1.4274141045287054
Energy: -1.3526168400574543
Energy: -1.377568590332853
Energy: -1.4373269382707132
Energy: -1.4158592966902586
Energy: -1.3446862782685585
Energy: -1.3548298865783923
Energy: -1.4289904319050364
Energy: -1.2951358585856718
Energy: -1.3789260130684082
Energy: -1.07828654392449
Energy: -1.324696350982075
Energy: -1.3048985660277233
Energy: -1.418021706083609
Energy: -1.34390114691894
Energy: -1.1601823983924742
Energy: -1.3522960426625832
Energy: -1.2592288879513343
Energy: -1.2577168169730075
Energy: -1.4527348027855285
Energy: -1.3658502406435096
Energy: -1.2559365515334187
Energy: -1.433297690805304
Energy: -1.3248051154965361
Energy: -1.3296707607278757
Energy: -1.3639641316525544
Energy: -1.409083934349641
Energy: -1.3452695574941458
Energy: -1.4740734505021555
Energy: -1.3962939062818596
Energy: -1.4467152072147433
Energy: -1.444251978779276
Energy: -1.4897000482318474
Energy: -1.4782928265903361
Energy: -1.3069189100812404
Energy: -1.3455560468353485
Energy: -1.3585232132110971
Energy: -1.3534894699732813
Energy: -1.482880561175164
Energy: -1.2484248123254862
Energy: -1.3671596358387628
Energy: -1.5574450039869367
Energy: -1.3977708039821461
Energy: -1.2861379531498318
Energy: -1.2526750712964045
Energy: -1.3666829144367116
Energy: -1.4213362093222839
Energy: -1.290545480542631
Energy: -1.3127705087372827
Energy: -1.2859516829552997
Energy: -1.246656871578088
Energy: -1.5197382467250529
Energy: -1.4012893168638019
Energy: -1.263595425442943
Energy: -1.191277412109815
Energy: -1.1645356058141005
Energy: -1.2822823840615727
Energy: -1.290241205955599
Energy: -1.4463033715273195
Energy: -1.2236244158974796
Energy: -1.2972332370772115
Energy: -1.3806620409427093
Energy: -1.1489933966791601
Energy: -1.2384602321485456
Energy: -1.2699928257736
Energy: -1.341813154141347
Energy: -1.3295715731578928
Energy: -1.0423553571532393
Energy: -1.20994191402794
Energy: -1.310623647686108
Energy: -1.2333227779239084
Energy: -1.183717913624385
Energy: -1.2364637841383006
Energy: -1.2293550829360558
Energy: -1.3468828168824831
Energy: -1.2623940614720455
Energy: -1.1536135173687272
Energy: -1.206547178155305
Energy: -1.256323726266149
Energy: -1.3195771081738623
Energy: -1.216965970026384
Energy: -1.2218179705530423
Energy: -1.3229510565237899
Energy: -1.2684563159152666
Energy: -1.315995974531193
Energy: -1.1998675169959552
Energy: -1.2729457570033131
Energy: -1.3001694219859334
Energy: -1.3118170005845897
Energy: -1.2434069733363269
Energy: -1.1511070266501582
Energy: -1.209327141495229
Energy: -1.3295078471428308
Energy: -1.206161549168864
Energy: -1.103265055283875
Energy: -1.2510793910148295
Energy: -1.3356632296825834
Energy: -1.218926381891771
Energy: -1.1969542384450556
Energy: -1.339219996323486
Energy: -1.1934688820991708
Energy: -1.8081322568687344
Energy: -1.8095050107075108
Energy: -1.1981028591504728
Energy: -1.2504396060711143
Energy: -1.301068168367568

minimum gb energy = -1.8095050107075108 eV
minimum distance =  2.31621915774458 Angstroms
sigma value = 67


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

Energy: -1.5826625103154666
Energy: 6.751007532108305
Energy: -2.4303860088318423
Energy: -1.7122271301489373
Energy: -2.1422133478771093
Energy: -2.4284752246531363
Energy: -1.9263212940985965
Energy: -2.213521110839902
Energy: -2.359566074746442
Energy: -2.000957356713389
Energy: -2.1941684965061152
Energy: -2.1306160265292244
Energy: -2.0421451759060596
Energy: -1.8606886647216205
Energy: -2.2793833959578333
Energy: -2.3191194189328708
Energy: -1.7464318665612828
Energy: -2.229007050953215
Energy: -1.9511105858424447
Energy: -2.1992210511460013
Energy: -2.1878548670132933
Energy: -2.312225261339441
Energy: -2.1227573845951047
Energy: -2.2522847090822795
Energy: -1.675270192354093
Energy: -2.052802418240975
Energy: -2.232710171705485
Energy: -2.03013201034867
Energy: -2.0275622555113624
Energy: -2.244133616396931
Energy: -1.747774092363538
Energy: -2.1245998077221144
Energy: -2.3458339626868874
Energy: -2.219650697844737
Energy: -2.258332901341736
Energy: -2.2838943608451703
Energy: -2.2489933026384703
Energy: -2.100153680094537
Energy: -2.173892511383633
Energy: -1.9794853724364254
Energy: -2.0634637638231053
Energy: -2.4042906641040256
Energy: -1.7420202393925655
Energy: -1.956017878367453
Energy: -1.896508762715115
Energy: -2.1108346683860124
Energy: -1.8279313190341433
Energy: -1.7821948395258147
Energy: -1.942333278715925
Energy: -2.1033731831333777
Energy: -2.054896300187811
Energy: -2.2548948747056428
Energy: -2.221254095968491
Energy: -2.355309770372311
Energy: -2.063376999806645
Energy: -2.139932372124946
Energy: -2.312861549416884
Energy: -2.1639797026779943
Energy: -2.0679058404654858
Energy: -2.0431074382784504
Energy: -2.0529589231198506
Energy: -1.842098144177875
Energy: -1.9561843496285651
Energy: -2.160747310480897
Energy: -2.154939602766626
Energy: -1.9252495868936075
Energy: -1.8424701359148479
Energy: -2.387722793575044
Energy: -2.326832379310664
Energy: -2.1454876544111863
Energy: -2.2053630856902577
Energy: -2.2563354138331255
Energy: -1.717111441543228
Energy: -2.2095908132044206
Energy: -2.115896663515512
Energy: -1.7114029955720558
Energy: -2.204005288580629
Energy: -2.0119339080573404
Energy: -1.8957768546427693
Energy: -1.883325736935146
Energy: -1.995721940331729
Energy: -2.3071700515752678
Energy: -1.8395697816796777
Energy: -1.7940787215083702
Energy: -1.7588786839227768
Energy: -2.0743566605636286
Energy: -2.0919854146909267
Energy: -2.029849577835351
Energy: -1.8316022837035475
Energy: -1.9205883276893054
Energy: -1.5420542430130413
Energy: -2.130900362344677
Energy: -2.16473169738273
Energy: -1.8743059557885666
Energy: -2.0468780258891917
Energy: -1.9593021160753719
Energy: -1.8174963537940207
Energy: -1.9168328338417144
Energy: -2.0536609929089042
Energy: -2.057432515738605
Energy: -1.9244810344106003
Energy: -2.2282276771301626
Energy: -1.883898934177117
Energy: -2.1049003441569085
Energy: -2.1179263413871934
Energy: -1.6963757679273315
Energy: -1.9612063357282725
Energy: -2.1315907028953887
Energy: -2.0981080486546686
Energy: -1.9281223914462629
Energy: -1.7768264678230068
Energy: -1.747956438290433
Energy: -1.929301077534895
Energy: -1.594711140005448
Energy: -1.903975353569093
Energy: -2.0596280712099486
Energy: -2.060113863834733
Energy: -2.07475538448508
Energy: -1.9652021185361348
Energy: -1.9499492455946847
Energy: -1.8269756570562097
Energy: -2.115343871047722
Energy: -2.0828700775536904
Energy: -2.1234196625676454
Energy: -1.976214174431497
Energy: -1.9127229202719243
Energy: -1.9235696999303304
Energy: -1.9193761421953774
Energy: -2.085474556111185
Energy: -2.115989746526911
Energy: -1.8242016682435294
Energy: -1.9134625099956204
Energy: -1.7391696163799581
Energy: -2.0116573720321442
Energy: -1.8585174320490614
Energy: -2.0778014052439087
Energy: -1.980373482016661
Energy: -2.0488018598622935

minimum gb energy = -2.4303860088318423 eV
minimum distance =  2.2919366969846 Angstroms
sigma value = 33


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

Energy: -1.3658014924013957
Energy: 8.215835050641038
Energy: -1.0404743177902482
Energy: -1.5851478022385508
Energy: -1.2426227917499086
Energy: -1.6794193688099037
Energy: -1.072114222634463
Energy: -1.4818329801823515
Energy: -1.1591964384162359
Energy: -1.341130590454439
Energy: -1.4833989561215786
Energy: -1.3620182769690328
Energy: -1.2332723819661051
Energy: -1.3179786553488113
Energy: -1.3232688188398396
Energy: -1.3912199547553514
Energy: -1.455248466626089
Energy: -1.381572155071407
Energy: -1.4322712906952508
Energy: -1.3788986633933387
Energy: -1.3872210297694934
Energy: -1.3068858550265192
Energy: -1.364532084843518
Energy: -1.2620330518163039
Energy: -1.0436537536991228
Energy: -1.4245092322810171
Energy: -1.430552357236673
Energy: -1.3441662141774047
Energy: -1.4060167294387464
Energy: -1.4565450543294032
Energy: -1.3403079484484668
Energy: -1.2730489321452056
Energy: -1.348281227723825
Energy: -1.3889953185839015
Energy: -1.2727991128681195
Energy: -1.0302660911473083
Energy: -1.4485828593949357
Energy: -1.2908857699311396
Energy: -1.3391460964028306
Energy: -1.1718887080425435
Energy: -1.3671792693720244
Energy: -1.4546438759834004
Energy: -0.8933608438988612
Energy: -1.085994548167087
Energy: -1.3343562070584962
Energy: -1.1933898012301012
Energy: -1.3060424377615802
Energy: -1.454852276515018
Energy: -1.5286099545253071
Energy: -1.2625877084865564
Energy: -1.3845438695299646
Energy: -1.282413359542059
Energy: -1.3244914605317761
Energy: -1.3600572131383653
Energy: -1.160494617977122
Energy: -1.4963669078284847
Energy: -1.421045058081926
Energy: -1.320800045720211
Energy: -1.1849855296548488
Energy: -1.4446840493192779
Energy: -1.2444519000432046
Energy: -1.1173232212120936
Energy: -1.0989630062914026
Energy: -1.3259161990842896
Energy: -1.1156132680918776
Energy: -1.1527480645919195
Energy: -1.1687757229720432
Energy: -1.315197880291565
Energy: -1.216422654005594
Energy: -1.4603418328505458
Energy: -1.3855002826859213
Energy: -1.167013335081626
Energy: -1.2235389145986344
Energy: -1.3133495611049693
Energy: -1.2099733555937833
Energy: -1.0839090316988638
Energy: -1.0537996163983276
Energy: -1.2016582526399051
Energy: -1.2134608464707826
Energy: -1.2579981471098032
Energy: -1.261389984534158
Energy: -1.0327821166852849
Energy: -1.2613509146109227
Energy: -0.8974446758067546
Energy: -1.2226683930525009
Energy: -1.4168493531997162
Energy: -1.4125556677768618
Energy: -1.2660068798759825
Energy: -1.3370070285013982
Energy: -1.3976117720991916
Energy: -1.233359273519996
Energy: -1.359157044773088
Energy: -1.3532547458817616
Energy: -1.2205017212697191
Energy: -1.2750513371818224
Energy: -1.4022111895095075
Energy: -1.3416657747698653
Energy: -1.3014842877767874
Energy: -1.1862987942659295
Energy: -1.3685334984460331
Energy: -1.292744910676391
Energy: -1.1876304848983743
Energy: -1.2147746416720755
Energy: -1.2865089779061312
Energy: -1.3806149823701717
Energy: -1.2689330067741633
Energy: -1.2279086977730087
Energy: -1.414185920977517
Energy: -1.3991704033858932
Energy: -1.3854109111290924
Energy: -1.3356186104810224
Energy: -1.6598979128063844
Energy: -1.391228451038611
Energy: -1.6350240364434978
Energy: -1.1884801343969877
Energy: -1.551801787454352
Energy: -1.315503902528865
Energy: -1.0040272213428145
Energy: -1.5066415601034102
Energy: -1.3525957115864502
Energy: -1.2394309066238658
Energy: -1.3138541817576725
Energy: -1.3143930584051977
Energy: -1.4574030400115832
Energy: -1.4582098978560374
Energy: -1.3603170613824664
Energy: -1.2684086275211952
Energy: -1.2940354179090854
Energy: -1.243041493943906
Energy: -1.3160674263944097
Energy: -1.2850296077611079
Energy: -1.2896822758917905
Energy: -1.033585563984565
Energy: -1.4751533062197615
Energy: -1.4654874551190946
Energy: -1.3062160450413014
Energy: -1.5428868497694002
Energy: -1.460871601729937
Energy: -1.2872870213313574
Energy: -1.5071180416248413
Energy: -1.4193199257649747
Energy: -1.15331427153144
Energy: -1.510119231555554
Energy: -1.0264864996986978
Energy: -1.4489020653395126
Energy: -1.297404397580451
Energy: -1.4872586635338811
Energy: -1.1321824850392348
Energy: -1.3901496610673991
Energy: -1.4168950249450163
Energy: -1.0192399273127621
Energy: -1.3795345096234386
Energy: -1.1729741397034728
Energy: -1.260626995377739
Energy: -1.3070182929003846
Energy: -1.3819758020843347
Energy: -1.3340221959122753
Energy: -1.3850787245198941
Energy: -1.394030856289404
Energy: -1.2804548791956503
Energy: -1.3836574456504742
Energy: -1.4727560192600102
Energy: -1.227550972661473
Energy: -1.3354752604398206
Energy: -1.5017970698731238
Energy: -1.3008613345323596
Energy: -1.1543997350443902
Energy: -1.3823401847565073
Energy: -1.3059810125958917
Energy: -1.1177849961155681
Energy: -1.1417025803467165
Energy: -1.4115223940762116
Energy: -1.1124401387595193
Energy: -1.2347539557560574
Energy: -1.2276468330950092
Energy: -1.142205560790511
Energy: -1.2290119391328593
Energy: -1.1314818094516474
Energy: -0.9840097874332927
Energy: -1.1667696276336805
Energy: -1.1925110473270766
Energy: -1.4384311095213305
Energy: -1.412439759973586
Energy: -1.080538129218075
Energy: -1.5031986812321256
Energy: -1.3698687901102256
Energy: -1.4772543634614215
Energy: -1.2616341092477663
Energy: -1.2723080709382926
Energy: -1.0972016100069482
Energy: -1.2305502953239438
Energy: -1.0276251013453999
Energy: -1.19449085000639
Energy: -1.5332049978501783
Energy: -1.5017496101754824
Energy: -1.2647633245246803
Energy: -1.4238117945852586
Energy: -1.4343925436365244
Energy: -1.1925799654433895
Energy: -1.2243294087945715
Energy: -1.493725413573447
Energy: -1.3326138144205104
Energy: -1.1585711548191318
Energy: -1.3034485595949454
Energy: -1.2537865090262361
Energy: -1.1866908768267863
Energy: -1.1926857667619557
Energy: -1.315553279235525
Energy: -0.9923596825991998
Energy: -1.0602103525663313
Energy: -1.2708331724094661
Energy: -1.2739514019449043
Energy: -1.3689464180690307
Energy: -1.480378480635919
Energy: -1.282451852812701
Energy: -1.2634914942935778
Energy: -1.4744008871938925
Energy: -1.216727066144656
Energy: -1.3705056923785441
Energy: -1.640681530068722
Energy: -1.287387023671495
Energy: -1.596796792925419

minimum gb energy = -1.6794193688099037 eV
minimum distance =  2.2843971099872 Angstroms
sigma value = 41


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

Energy: -1.1540532685824363
Energy: 10.445339268940243
Energy: -1.2566210114358127
Energy: -0.9813009877108047
Energy: -1.267062332299344
Energy: -1.2554783935931129
Energy: -1.3294852385454992
Energy: -1.1600348139731036
Energy: -1.3193211646294658
Energy: -1.4575613988905387
Energy: -1.1239498705927617
Energy: -1.5782312635786344
Energy: -0.9257758468519515
Energy: -1.6642910167949312
Energy: -1.5685721100048846
Energy: -1.125655884429287
Energy: -1.5600425593977338
Energy: -1.697757031929937
Energy: -0.9708471058456921
Energy: -1.5787029025723152
Energy: -1.496775097107305
Energy: -1.1310523649164692
Energy: -1.6687538395868542
Energy: -1.1574740437540139
Energy: -1.3701997229129617
Energy: -1.1782151136141805
Energy: -1.4675776202716655
Energy: -1.5351573388900293
Energy: -1.0119464260227062
Energy: -1.5306148760901337
Energy: -1.202863761179111
Energy: -1.375139253888674
Energy: -1.3712464759221308
Energy: -1.2719244968522752
Energy: -1.5508988794436076
Energy: -1.2482501106742943
Energy: -1.0528198094053602
Energy: -1.4358310746446674
Energy: -1.3279281396074312
Energy: -1.323908173199083
Energy: -1.5486928619202163
Energy: -1.1328412841271451
Energy: -0.9599685976108597
Energy: -1.5225073635793898
Energy: -1.3570902241769804
Energy: -1.0182844335145984
Energy: -1.507926291485215
Energy: -1.4062383728989254
Energy: -1.1040547038488835
Energy: -1.431377871779296
Energy: -1.3745344329104692
Energy: -1.3535837444684762
Energy: -1.4343341333740995
Energy: -1.3339081767126322
Energy: -1.3884980005257193
Energy: -1.4737659042591453
Energy: -1.6387066703147979
Energy: -1.4941748786335167
Energy: -1.638885175316703
Energy: -1.4785918109985758
Energy: -1.2878368685625372
Energy: -1.438595190117941
Energy: -1.4963151574791869
Energy: -1.621888892845435
Energy: -1.541676805825803
Energy: -1.4451209690571747
Energy: -0.9650607758190733
Energy: -1.1097677137548645
Energy: -1.1102802912685676
Energy: -1.1781310189472307
Energy: -1.510781674478733
Energy: -1.2522091593690174
Energy: -0.9390385572005262
Energy: -1.2801331744329203
Energy: -1.4115005166465568
Energy: -0.9364485388368105
Energy: -1.2248024538376276
Energy: -1.5961542653140262
Energy: -1.1862148647267392
Energy: -1.1662609868120077
Energy: -1.3792552362560593
Energy: -1.2174448845445125
Energy: -1.1656380270628195
Energy: -1.3786180749039614

minimum gb energy = -1.697757031929937 eV
minimum distance =  2.33011846196738 Angstroms
sigma value = 11


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

Energy: -0.9136046225951536
Energy: 5.5164645210932415
Energy: -0.7697080305098659
Energy: -0.7012985834053842
Energy: -0.9302913414575955
Energy: -0.642522109364117
Energy: -0.826974257477488
Energy: -0.9504075444122674
Energy: -1.039213275213558
Energy: -1.0277046387584916
Energy: -0.9226577060023717
Energy: -1.0679437639853755
Energy: -0.632062274421339
Energy: -0.8961465435506231
Energy: -0.9599970548278177
Energy: -0.9212820284509814
Energy: -0.9552092097274701
Energy: -1.0053211408699732
Energy: -0.7133903906380287
Energy: -0.9424705773096101
Energy: -1.0368587849261202
Energy: -1.061706771656575
Energy: -0.8739927170879754
Energy: -0.9447971477589545
Energy: -0.8700121388265976
Energy: -1.0284552768792683
Energy: -1.0649602230479773
Energy: -1.0074573169913437
Energy: -0.827014978421631
Energy: -0.9745006261899121
Energy: -0.8250588393602977
Energy: -0.6441944920046653
Energy: -0.6965177206782102
Energy: -1.0137976788782446
Energy: -0.6996614205649614
Energy: -0.6965180646704382
Energy: -0.9401716106848061
Energy: -0.9822699340425612
Energy: -1.0465922860775376
Energy: -0.7933673457510305
Energy: -0.8688988260441697
Energy: -0.7793515542702264
Energy: -0.8710499535623415
Energy: -1.0696108178313224
Energy: -1.0986716250171638
Energy: -1.046608405988077
Energy: -1.0614661346147136
Energy: -1.088578593364721
Energy: -0.897652619698124
Energy: -0.9543627149912066
Energy: -0.9472152284066058
Energy: -1.0835914579969197
Energy: -0.9530042426686605
Energy: -0.9749824717638162
Energy: -0.9194259879786374
Energy: -0.9126032644404121
Energy: -1.053134187078524
Energy: -1.0785414444702095
Energy: -0.9462620591502253
Energy: -0.9729525514221123
Energy: -0.8148124855956992
Energy: -0.9606843417575205
Energy: -1.0284587538520418
Energy: -0.9904263209698106
Energy: -0.9823055063000276
Energy: -1.0511546065955526
Energy: -0.8761882575766555
Energy: -1.075805199586982
Energy: -0.9936009030325285
Energy: -1.03066496885509
Energy: -1.1859507611356392
Energy: -0.9907678752314043
Energy: -0.8641471580996408
Energy: -1.0463330078635946
Energy: -1.0513826466925549
Energy: -0.9890206349216989
Energy: -1.0079777741080616
Energy: -1.061335383709419
Energy: -0.891792075742981
Energy: -0.9850679032472673
Energy: -0.9506842441673455
Energy: -0.9537231537611168
Energy: -0.970710294362454
Energy: -0.9856321246096533
Energy: -1.011074455824208
Energy: -0.9441772465082966
Energy: -0.9441366761353662
Energy: -0.9511193284606186
Energy: -0.9580829005324587
Energy: -0.9133476115792221
Energy: -0.8902799461302445
Energy: -0.972803448277161
Energy: -0.9727700340857836
Energy: -1.0941148169898265
Energy: -0.962678303375811
Energy: -0.9068475841000648
Energy: -0.8207837222734399
Energy: -0.6871418064467826
Energy: -0.8946426744723546
Energy: -0.8224359808733753
Energy: -0.7773315206418204
Energy: -0.7955377977495665
Energy: -0.7600635784753854
Energy: -0.9675560565501387
Energy: -0.9950557829015598
Energy: -0.814337073346038
Energy: -0.9234373380421336
Energy: -0.6132486073066761
Energy: -0.8982054521308463
Energy: -1.1547023499396396
Energy: -1.0686458350658665
Energy: -1.0422317287215024
Energy: -1.110586107090239
Energy: -0.9872695369306769
Energy: -0.858109506525699
Energy: -0.9577536717788457
Energy: -0.9531350171967474
Energy: -0.9648348591940363
Energy: -0.9533532841200347
Energy: -1.004531296460034
Energy: -0.6691749273077727
Energy: -0.9616944992535205
Energy: -1.003278948107227
Energy: -0.9468432158934939
Energy: -0.9513264859442102
Energy: -0.9914125954506405
Energy: -0.8179815524150722
Energy: -1.0042463890098108
Energy: -0.9665099661902211
Energy: -0.9348174739891775
Energy: -0.9948610386534145
Energy: -1.0327631839846252
Energy: -0.8889093183280676
Energy: -0.9883348515804332
Energy: -0.9628810833179138
Energy: -1.0650733252812203
Energy: -0.912120128550373
Energy: -0.95576941775111
Energy: -0.7725262331553179
Energy: -1.0617817265689355
Energy: -1.0635350678127957
Energy: -0.8999355115841372
Energy: -1.0599323345491647
Energy: -1.0570346676192852
Energy: -0.7369627923001194
Energy: -0.9558771964729607
Energy: -1.017507334508911
Energy: -0.6233207885825396
Energy: -0.847073523127303
Energy: -0.9973061585552586
Energy: -0.7759364918710072
Energy: -0.7897014916606759
Energy: -0.7949199497205435
Energy: -1.0494319494581594
Energy: -0.8232214179579936
Energy: -0.7625478215632402
Energy: -0.8731634454324432
Energy: -0.6628996939394639
Energy: -0.808819731099388
Energy: -0.9912021521730605
Energy: -0.6700326379973404
Energy: -1.000366099747376
Energy: -0.8477432631323618
Energy: -0.9565563712099638
Energy: -0.9499724505868679
Energy: -1.0459860433092503
Energy: -0.9551036242387309
Energy: -0.9243929124300136
Energy: -0.7674297802450649
Energy: -0.8082069437570484
Energy: -0.9879737220878464
Energy: -0.9692594151584504
Energy: -0.9249205187520801
Energy: -0.9650157186338296
Energy: -1.1737295801949266
Energy: -1.0367512373485324
Energy: -1.0630187729673493
Energy: -1.0651770479963627
Energy: -0.9978779105224121
Energy: -1.0667467559004435
Energy: -0.962109051371718
Energy: -0.8158109111416525
Energy: -0.9633011368674778
Energy: -0.9492501717240647
Energy: -0.8186507162222636
Energy: -0.9571798152862508

minimum gb energy = -1.1859507611356392 eV
minimum distance =  2.31108117313974 Angstroms
sigma value = 57


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

Energy: -1.2882021509769157
Energy: 16.385927925210225
Energy: -0.8903634063140553
Energy: -0.4688306396696504
Energy: -1.0610763436954405
Energy: -0.8907011667369065
Energy: -1.0689052706761857
Energy: -1.2160036793787938
Energy: -1.2179140804053101
Energy: -1.1312110368923882
Energy: -1.154603840452728
Energy: -1.126685723160654
Energy: -1.4934388426888925
Energy: -1.202245735222472
Energy: -1.2035102597353242
Energy: -1.2240647382640222
Energy: -1.2021503182441096
Energy: -1.2245822659983054
Energy: -1.184587314304735
Energy: -1.2182985637073795
Energy: -1.2253152178577924
Energy: -1.1639300708915805
Energy: -1.0657716949906315
Energy: -1.224882375289258
Energy: 0.7630592842314436
Energy: -1.0881799624677417
Energy: -1.1549182501489905
Energy: -1.0682233587807137
Energy: -1.088178716759104
Energy: -1.0673712572544984
Energy: -1.0759100168728446
Energy: -1.0569123389381576
Energy: -1.0572471562153531
Energy: -1.0538013210173607
Energy: -1.0563297777442637
Energy: -1.056638239122463
Energy: -1.0802160120280673
Energy: -1.15824682322088
Energy: -1.1588651268752141
Energy: -1.0582915814184108
Energy: -1.155823338463802
Energy: -1.058039645378405
Energy: 0.9624599544589526
Energy: -1.067956613596844
Energy: -1.1567383704737326
Energy: -1.0821021679798655
Energy: -1.1251091951461445
Energy: -1.1564047876939758
Energy: -1.384202198571012
Energy: -1.0738040975436816
Energy: -1.1589087820302306
Energy: -1.1586903325344826
Energy: -1.0744931242645857
Energy: -1.1583895221698646
Energy: -1.393340597832421
Energy: -1.0782331592145302
Energy: -1.1585396117449076
Energy: -1.1591030457265057
Energy: -1.11168602370916
Energy: -1.158155836448337
Energy: -1.0678099604241071
Energy: -1.2181944991702034
Energy: -1.2170018938479936
Energy: -1.2241474460957176
Energy: -1.2186101988568705
Energy: -1.2247819117688206
Energy: -1.4367550309961579
Energy: -1.0656402291144578
Energy: -1.0660385427568488
Energy: -1.2253594397214391
Energy: -1.0622851809325944
Energy: -1.2257856002030683
Energy: 0.7602612871948747
Energy: -1.2178499197237311
Energy: -1.2179865667178644
Energy: -1.2243404714466235
Energy: -1.218148038342153
Energy: -1.2169193936450227
Energy: -1.0768339942085172
Energy: -0.9501703216176283
Energy: -1.0590927449280634
Energy: -1.0673502751873085
Energy: -0.9505476463707507
Energy: -1.0648217073215775
Energy: 0.7580730322964041
Energy: -1.1590101871569298
Energy: -1.0572088561100563
Energy: -1.0565365173016643
Energy: -1.1591598767779228
Energy: -1.0579060085461982
Energy: -1.0882074377945763
Energy: -1.2790649839640706
Energy: -1.2811766955180155
Energy: -1.1636204819399467
Energy: -1.2154887302636175
Energy: -1.1685136473020998
Energy: -1.3807520789359835
Energy: -1.216115330118116
Energy: -1.2195041014471866
Energy: -1.2835255886497392
Energy: -1.214918952573078
Energy: -1.2174612111835361

minimum gb energy = -1.4934388426888925 eV
minimum distance =  2.33117315790327 Angstroms
sigma value = 9


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

Energy: -1.504615822544871
Energy: 7.721300984325833
Energy: -1.4300434477550186
Energy: -0.8546604630728051
Energy: -1.8384115126849105
Energy: -1.1465776731137451
Energy: -2.076951004557103
Energy: -2.0979964432958247
Energy: -2.237157403310675
Energy: -2.0854241485618905
Energy: -2.260891408443523
Energy: -2.130980109183864
Energy: -1.5909327610537394
Energy: -1.8159075605960449
Energy: -2.1607568138609103
Energy: -1.8248539620554927
Energy: -1.9501145098654893
Energy: -2.1867341336757935
Energy: -1.9596499343101637
Energy: -1.8307047053849
Energy: -1.8539595364105252
Energy: -2.000946405898971
Energy: -1.8293867988905215
Energy: -1.9781124065918871
Energy: -2.245424956208192
Energy: -1.4549440934339752
Energy: -1.369978644886778
Energy: -1.6766440869238846
Energy: -1.2681625584705418
Energy: -1.7601994613510537
Energy: -2.247135550609331
Energy: -2.196133584038283
Energy: -2.1977611163259363
Energy: -2.0995380120429994
Energy: -2.188033618843852
Energy: -2.1398619928411113
Energy: -2.2026010563232012
Energy: -1.62592904199312
Energy: -1.9355438876953925
Energy: -2.192593030943097
Energy: -1.9748344284648531
Energy: -1.945332709266828
Energy: -1.8337303216745866
Energy: -1.9830433526405054
Energy: -2.1383682814939915
Energy: -2.2666089597789205
Energy: -1.9835302037765905
Energy: -2.1354690820137727
Energy: -1.7551163851047553
Energy: -2.179777534452472
Energy: -2.123616729944651
Energy: -1.8325146609002028
Energy: -2.125988695093238
Energy: -1.755337016366218
Energy: -1.8119241376500541
Energy: -2.1983275909243534
Energy: -2.0914957300932295
Energy: -1.8353330820098683
Energy: -2.091955516046937
Energy: -2.123831608826281
Energy: -1.803087127414793
Energy: -1.4200878253598526
Energy: -1.5865352379085838
Energy: -1.9907202095702725
Energy: -2.079601800161256
Energy: -1.3165931691791293
Energy: -1.9851147809823524
Energy: -2.1857341777050014
Energy: -1.985059714977215
Energy: -2.1072302340702573
Energy: -2.3009817386069806
Energy: -2.2970080481710107
Energy: -1.9700266453620516
Energy: -1.834512652679397
Energy: -1.8342567238602223
Energy: -1.6238126080045168
Energy: -1.8351954536747155
Energy: -1.741013719188883
Energy: -1.7255202868734885
Energy: -2.3128828312287584
Energy: -2.191873752248345
Energy: -2.1952482230875194
Energy: -2.2393323557867304
Energy: -1.8551687561815926
Energy: -1.9915854708240546
Energy: -2.0876470815336368
Energy: -2.0759549994672053
Energy: -2.273748195850818
Energy: -1.9259914819007722
Energy: -2.3940327860686197
Energy: -2.1020541891764397
Energy: -1.8148187214635974
Energy: -2.0758531548513077
Energy: -2.304015779553484
Energy: -1.8125991662324576
Energy: -2.079550411299366
Energy: -1.7568477744873592
Energy: -2.1555218415562676
Energy: -2.141812146144976
Energy: -1.9816232484145293
Energy: -2.0445641385516065
Energy: -1.6887688901315305
Energy: -1.6624981759025617
Energy: -1.9447821165875983
Energy: -2.09907402606576
Energy: -1.2254198891218608
Energy: -1.8217544995003776
Energy: -1.9119230130607696
Energy: -1.7464423437023557
Energy: -1.9244364085052992
Energy: -1.7477405686412761
Energy: -1.7863418623589298
Energy: -1.9389081512217932
Energy: -1.8124532497286396
Energy: -2.223709142732685
Energy: -1.7839486046791788
Energy: -2.0809375096872533
Energy: -1.944108267315175
Energy: -1.842222878879289
Energy: -2.1675792073664253
Energy: -1.7347600513164556
Energy: -2.070641675562357
Energy: -2.2752703909691023
Energy: -2.0462068642133104
Energy: -1.9794115054557095
Energy: -2.1192347803709706

minimum gb energy = -2.3940327860686197 eV
minimum distance =  2.31869143426376 Angstroms
sigma value = 27


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

Energy: -1.3815354799793094
Energy: 11.372630795840394
Energy: -1.2312635095607456
Energy: -0.9388760771783892
Energy: -1.2110330115121288
Energy: -1.2199619900667291
Energy: -1.36516665313138
Energy: -1.5313182267555898
Energy: -1.4797250787903438
Energy: -1.557172754768647
Energy: -1.4551754733283968
Energy: -1.1700393751337301
Energy: -1.3195316066867995
Energy: -1.4004528429479506
Energy: -1.607008903132892
Energy: -1.2812438293593886
Energy: -1.049905620861894
Energy: -1.254628238227105
Energy: -1.522882682245253
Energy: -1.3557824458100185
Energy: -1.2291133928492461
Energy: -1.5219428495643623
Energy: -1.452316845196502
Energy: -1.3045744687259293
Energy: -0.03872127416150041
Energy: -1.2616518743535579
Energy: -1.2641445477370157
Energy: -1.2181500512256294
Energy: -1.4348338698837857
Energy: -1.2709206477531187
Energy: -1.4082689888545525
Energy: -1.203658301995065
Energy: -1.3039325700223339
Energy: -1.1990299126972506
Energy: -1.3125823689994909
Energy: -1.441006889487926
Energy: -1.5400353438656433
Energy: -1.3916318064825817
Energy: -1.3914762945311752
Energy: -1.3822034208277534
Energy: -1.357715865558768
Energy: -1.2445176849651538
Energy: -1.6171237712913855
Energy: -1.220707300193171
Energy: -1.243287985692083
Energy: -1.372397586561923
Energy: -1.2546673270064892
Energy: -1.1419983524868078
Energy: -1.4663937773613758
Energy: -1.2924755885020474
Energy: -1.4772498449624536
Energy: -1.3272642140054431
Energy: -1.449927504403647
Energy: -1.4381012251394962
Energy: -1.435692027458868
Energy: -1.3775123144523636
Energy: -1.510046441298776
Energy: -1.2947119225753294
Energy: -1.3416653697458474
Energy: -1.326085501860945
Energy: -1.6155934010723247
Energy: -1.2233153886343082
Energy: -1.216981987668785
Energy: -1.4107980885679396
Energy: -1.1104557027157462
Energy: -1.5054538571736542
Energy: -1.479227485559218
Energy: -1.2527803872898318
Energy: -1.1441265392857713
Energy: -1.1794517482645084
Energy: -0.8964581420740875
Energy: -1.1032171752718476
Energy: -0.1446991157385783
Energy: -1.3375185060446553
Energy: -1.1701118090594507
Energy: -1.188184800801767
Energy: -1.166423741117388
Energy: -1.2197539653020586
Energy: -0.14693749612195153
Energy: -1.4017067114411355
Energy: -1.4045950059198837
Energy: -1.1940863564390372
Energy: -1.2555383960016142
Energy: -1.1869652322093278
Energy: -1.5354839759516332
Energy: -1.1687664463988923
Energy: -1.128400097710919
Energy: -1.5436555041162152
Energy: -1.1402386511312987
Energy: -1.1455227421667231
Energy: -1.576721220736553
Energy: -1.3963975649001388
Energy: -1.5371748141438457
Energy: -1.3757818789126024
Energy: -1.1580966308623164
Energy: -1.4809228021889724
Energy: -0.036929523931735285
Energy: -1.2018760707804481
Energy: -1.3180174155973021
Energy: -1.234295413755806
Energy: -1.3904407437750608
Energy: -1.4274131043559928
Energy: -1.5450014591913839
Energy: -1.4052733679229306
Energy: -1.4448748846419242
Energy: -1.094542483742245
Energy: -1.2750746641643493
Energy: -1.4813562254817816
Energy: -1.4541528687256986
Energy: -1.1015476476777983
Energy: -1.1543428982332167
Energy: -1.35157313757097
Energy: -1.019859122876113
Energy: -1.2891389375992413
Energy: -1.563994420054237
Energy: -1.1974764320959121
Energy: -1.2271317729922817
Energy: -1.3379858980494128
Energy: -1.3437900515777188
Energy: -1.2144237382360263
Energy: -1.524063688054823
Energy: -1.4211762856379642
Energy: -1.4118747936310947
Energy: -1.30506373600816
Energy: -1.5022240636493056
Energy: -1.4613315695066316
Energy: -1.0476856662318192
Energy: -1.421076034035524
Energy: -1.444669151248487
Energy: -1.3750798539910123
Energy: -1.374158449084202
Energy: -1.3401495319805001
Energy: -1.3563023269603365
Energy: -1.3032549336620263
Energy: -1.2957991095306731
Energy: -1.353698453126718
Energy: -1.2689137339363497
Energy: -1.276164469619502
Energy: -1.4337296970491193
Energy: -1.169749837671746
Energy: -1.4627618038210217
Energy: -1.431741416506604
Energy: -1.3133881848212041
Energy: -1.465313655935558
Energy: -1.49683222311784
Energy: -1.1218904733937818
Energy: -1.1637569409411845
Energy: -1.363333126531313
Energy: -1.3420750117878575
Energy: -1.1168893886155289

minimum gb energy = -1.6171237712913855 eV
minimum distance =  2.29517909857387 Angstroms
sigma value = 19


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

Energy: -0.571247576781899
Energy: 6.175713492934929
Energy: -0.5536571770217475
Energy: -0.46950048325556704
Energy: -0.7665362250086244
Energy: -0.5531057568571174
Energy: -0.8415953664368679
Energy: -0.9818882480760418
Energy: -1.0050821688103204
Energy: -0.6143733300568444
Energy: -1.01000497257986
Energy: -0.8374817999779105
Energy: -0.9421435220664133
Energy: -0.7212003368838754
Energy: -0.6335837141184317
Energy: -0.7282756196100783
Energy: -0.7912185573242696
Energy: -0.47940780402159805
Energy: -0.9227995099065949
Energy: -0.7967739935450281
Energy: -0.8964538411908052
Energy: -0.8790478791713804
Energy: -0.7589536393025812
Energy: -0.8545173604598648
Energy: -0.9133541805903106
Energy: -0.5394168868915162
Energy: -0.8109206285798097
Energy: -0.7481833453526439
Energy: -0.8091553175880261
Energy: -0.8037699689057417
Energy: -0.9742593885258266
Energy: -0.6912377968439638
Energy: -0.6530518261624018
Energy: -0.9815337701640026
Energy: -0.8544695923944718
Energy: -1.0505544749032834
Energy: -0.5660201238852656
Energy: -0.6521978081968227
Energy: -0.6080065634974579
Energy: -0.6317178769701302
Energy: -0.7770405302497071
Energy: -0.6673204259044649
Energy: -1.012276451282849
Energy: -1.0262623194814726
Energy: -0.7410479615147133
Energy: -1.0606480673971723
Energy: -1.0626730443964916
Energy: -1.0411139315230369
Energy: -0.8727263637674406
Energy: -0.6988811059342602
Energy: -0.8004792220055437
Energy: -0.9584671377736157
Energy: -0.8197286203103171
Energy: -0.9127021214666932
Energy: -0.8709307387925701
Energy: -0.8767198823210908
Energy: -0.8994603844741815
Energy: -0.8855890508170307
Energy: -0.7918130511307722
Energy: -0.7544310764854917
Energy: -0.8296643272172043
Energy: -0.6992892441370627
Energy: -0.6146444592845697
Energy: -0.621236926832219
Energy: -0.6060444695938108
Energy: -0.5545330071883527
Energy: -0.8447750559000622
Energy: -1.1563586626834195
Energy: -0.7609392631377248
Energy: -0.9255827510596557
Energy: -1.0394902421452217
Energy: -0.9378212915668469
Energy: -0.9019216286979793
Energy: -0.8051211203708185
Energy: -0.8177628070565718
Energy: -0.6753919537067877
Energy: -0.5850725549099297
Energy: -0.7761009198816801
Energy: -0.87516430003854
Energy: -0.9307286526624892
Energy: -0.9444536363280311
Energy: -0.7620610369118163
Energy: -1.096646745416634
Energy: -0.8715654712214974
Energy: -0.9539247944223193
Energy: -0.9067829625831265
Energy: -0.9157390508286181
Energy: -0.6163039192193756
Energy: -0.9100163174181523
Energy: -0.8884762083557877
Energy: -0.8538972744700012
Energy: -0.9541216885650374
Energy: -0.8476163380437921
Energy: -0.9153079851149306
Energy: -1.0059553489893645
Energy: -0.9031504302034477
Energy: -0.821923419056198
Energy: -0.7689832350615959
Energy: -0.7109649511946443
Energy: -0.8463238725883014
Energy: -0.7471880848533262
Energy: -0.8457278520573447
Energy: -0.8216866665857447
Energy: -0.9404148801606401
Energy: -1.0267373530236834
Energy: -0.9182856387993155
Energy: -1.0802376160991698
Energy: -1.0308895473503787
Energy: -0.8672800552050696
Energy: -0.6504533780282271
Energy: -0.6942274673717707
Energy: -0.9212058855498612
Energy: -0.8738339435637257
Energy: -0.9213549212796517
Energy: -1.0320067965227124
Energy: -0.6084064509506907
Energy: -0.7909472287376534
Energy: -0.977442901398187
Energy: -0.7319033892035736
Energy: -0.872665859434921
Energy: -0.9220990714383377
Energy: -0.8531106155747937
Energy: -0.781467354163859
Energy: -0.8549240467669006
Energy: -0.8988956826971247
Energy: -0.9424912767048563
Energy: -0.9665338805932532
Energy: -0.7521903965930726
Energy: -1.0952096953299595
Energy: -1.0879808536697808
Energy: -0.6703483549033943
Energy: -0.939552964261446
Energy: -1.0442428921703029
Energy: -0.9688823864075911
Energy: -0.9459696103906193
Energy: -0.9293837660014063
Energy: -0.9710979115310693
Energy: -0.7398836940738448
Energy: -0.8331129583319195
Energy: -0.7996328138742631
Energy: -0.7575120191072099
Energy: -0.7677268081888384
Energy: -0.6978812604947597
Energy: -0.863262027757799
Energy: -0.9310685752008557
Energy: -0.786148448755513
Energy: -0.8017258275084299
Energy: -0.9313339226170229
Energy: -0.8709406753700221
Energy: -0.8111308272574522
Energy: -0.9357220180755087
Energy: -0.8617712388028285
Energy: -0.7614550227030089
Energy: -0.8986575719981532
Energy: -0.836683964962837
Energy: -0.8236721249334131
Energy: -0.9899364643459793
Energy: -1.043475044206749
Energy: -0.8501396546539606
Energy: -0.9247229189527751
Energy: -0.9718456290565838
Energy: -0.8871671160867893
Energy: -0.8787283075733535
Energy: -0.7152083840325589
Energy: -0.9363451047373555
Energy: -0.6143713039242376
Energy: -1.1053407114828409
Energy: -0.6752114970107923
Energy: -0.76529257332164
Energy: -0.7492172762666088
Energy: -0.9010037497183067
Energy: -0.5010617009867775
Energy: -0.9292961621275453
Energy: -0.6939273638770528

minimum gb energy = -1.1563586626834195 eV
minimum distance =  2.28541936923961 Angstroms
sigma value = 101


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

Energy: -0.8202019907207827
Energy: 8.186158235802196
Energy: -0.5246547442273707
Energy: -0.7986865926856319
Energy: -0.5473880886501883
Energy: -0.7993784883898277
Energy: -0.73903190693198
Energy: -0.9676878946782055
Energy: -0.9594474667330948
Energy: -0.7209891647879776
Energy: -1.0211051669365863
Energy: -0.6023336371559863
Energy: -0.6183339425900384
Energy: -0.6058915408118815
Energy: -0.7037284805014256
Energy: -0.5732953733509925
Energy: -0.7953326493781943
Energy: -0.7144546316286291
Energy: -0.7324189112972582
Energy: -0.7348832426931696
Energy: -0.7229669848483833
Energy: -0.6893014543782751
Energy: -0.8442679146742643
Energy: -0.6872654072771281
Energy: -0.9324822663888999
Energy: -0.6911762070656533
Energy: -0.5836150523677066
Energy: -0.8828605660869911
Energy: -0.6856926822416181
Energy: -0.5801556897595063
Energy: -0.8175846583190022
Energy: -0.6663888298056222
Energy: -0.721560119219176
Energy: -0.792979328445554
Energy: -0.659205129060096
Energy: -0.7246799652948936
Energy: -0.8898161002723315
Energy: -0.600842631804086
Energy: -0.5816755549563412
Energy: -0.8607672509479641
Energy: -0.5186152850829093
Energy: -0.5587092337395956
Energy: -0.8861118189929102
Energy: -0.801530018769331
Energy: -0.8023026823160052
Energy: -0.7667697397983406
Energy: -0.8039335844851242
Energy: -0.7367607624426085
Energy: -0.9608724789435786
Energy: -0.5735732103168278
Energy: -0.7202060970938062
Energy: -0.8174302874488975
Energy: -0.47758437364441914
Energy: -0.6646239762900648
Energy: -0.7833149644265048
Energy: -0.744274760871433
Energy: -0.743935106233997
Energy: -0.82563745762875
Energy: -0.7402870958123943
Energy: -0.7226834672323543
Energy: -0.6726579064509346
Energy: -0.5924267452786797
Energy: -0.5939863882314435
Energy: -0.6540043789057794
Energy: -0.6397946942831286
Energy: -0.5946801357115777
Energy: -0.9124713860334708
Energy: -0.7447293819013348
Energy: -0.8783615028537356
Energy: -0.7235451506543997
Energy: -0.7935778397091914
Energy: -0.6950622091576111
Energy: -0.9027508687015676
Energy: -0.8424739791945984
Energy: -0.7777015012424722
Energy: -0.7544287332626178
Energy: -0.752418083593449
Energy: -0.6249480955794576
Energy: -0.9035648388134199
Energy: -0.8216336645763422
Energy: -0.6901772890745946
Energy: -0.6776958985990277
Energy: -0.8276487825781342
Energy: -0.656844024423748
Energy: -0.5644243482684393
Energy: -0.7165926428847846
Energy: -0.7196112760460219
Energy: -0.6334163275622994
Energy: -0.6380651639733981
Energy: -0.7274269606023974
Energy: -0.8249691362622598
Energy: -0.9687643041102479
Energy: -0.9603383266311587
Energy: -0.6078799832778499
Energy: -0.838941993581784
Energy: -0.8509011132961093
Energy: -0.9777911993519598
Energy: -0.6604373202709184
Energy: -0.7500969200571151
Energy: -0.7022952196233586
Energy: -0.8186818374706273
Energy: -0.7105885971399436
Energy: -0.8768906987737225
Energy: -0.90300467955721
Energy: -0.8083754114777985
Energy: -0.7315905435674731
Energy: -0.9182468343932303
Energy: -0.7122055124837781
Energy: -0.8680437680254035
Energy: -0.7277761827597179
Energy: -0.5926648273249261
Energy: -0.7414429303677831
Energy: -0.6167193406745762
Energy: -0.6000595277656237
Energy: -0.8252498586788114
Energy: -0.7591530790530286
Energy: -0.7265418323847068
Energy: -0.7281757043422256
Energy: -0.765934653036127
Energy: -0.7237448010708118
Energy: 0.49951356908750993
Energy: -0.6659816571970973
Energy: -0.6667122840608044
Energy: -0.6936982723816948
Energy: -0.6661164411687772
Energy: -0.8358682943462279
Energy: -0.8494714275834112
Energy: -0.6985494525947662
Energy: -0.691989123962344
Energy: -0.6985567405084397
Energy: -0.6351773590603556
Energy: -0.7011685381136199
Energy: -0.900871869717094
Energy: -0.6732774594205969
Energy: -0.6744271448623462
Energy: -0.7519669419968532
Energy: -0.5005844984151745
Energy: -0.7043403329579442
Energy: -0.9906267150703572
Energy: -0.6540300633787814
Energy: -0.7521509848506897
Energy: -0.9048695973537756
Energy: -0.6431748702802577
Energy: -0.7333125473815949
Energy: -0.9516535118942733
Energy: -0.7345645713502011
Energy: -0.7199707474058458
Energy: -0.8075263215312372
Energy: -0.7246073900023224
Energy: -0.8256236289679065
Energy: -0.9484177776513447
Energy: -0.742274656129708
Energy: -0.7417226273306905
Energy: -0.7519765368690842
Energy: -0.7214902598736463
Energy: -0.754513876226082
Energy: -0.8016821347788068
Energy: -0.7340978291611412
Energy: -0.6565263728460503
Energy: -0.6598648559663488
Energy: -0.9206667417720314
Energy: -0.5448775324414243
Energy: -0.9008669147533178
Energy: -0.7047587940174884
Energy: -0.7618551635736976
Energy: -0.6298632243685487
Energy: -0.7580334770681628
Energy: -0.7800109982363477
Energy: -0.9200913975413691
Energy: -0.7031488416824178
Energy: -0.7022166191754017
Energy: -0.6896849058665111
Energy: -0.7659567000078736
Energy: -0.6871849695606012
Energy: -0.9853610701448432
Energy: -0.6530896283193558
Energy: -0.7255564104273139
Energy: -0.727544519011556
Energy: -0.8432659039142484
Energy: -0.6352124908632845
Energy: -0.8360873463460005
Energy: -0.759897073219323
Energy: -0.7898866528504009
Energy: -0.625313352535342
Energy: -0.8186528047143401
Energy: -0.7755879046869155
Energy: -0.9019983076272147
Energy: -0.7031710543816722
Energy: -0.7022229904930546
Energy: -0.6405074809782083
Energy: -0.6999333389842903
Energy: -0.6162359093542777
Energy: -0.8944564147867133
Energy: -0.9962337361330185
Energy: -0.7934228768093342
Energy: -0.7247568348612915
Energy: -0.9413450415727798
Energy: -0.771934137654653

minimum gb energy = -1.0211051669365863 eV
minimum distance =  2.27426993137472 Angstroms
sigma value = 33


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

Energy: 0.01968826709809789
Energy: 31.727884610650307
Energy: 0.020334981353110206
Energy: 0.021326786964894866
Energy: 1.3120585613746139
Energy: 0.024975771022649116
Energy: 0.7125442968965268
Energy: 0.08211439369516574
Energy: 0.08213895184124319
Energy: 0.07905248212066397
Energy: 0.08189462672095453
Energy: 0.08140469031359245
Energy: 0.0787557437746937
Energy: 1.3201318792112537
Energy: 1.3139326596329677
Energy: 1.3362896970791027
Energy: 1.3154252919713938
Energy: 1.3237852355525472
Energy: 0.02011015295170493
Energy: 0.08211439369469864
Energy: 0.0821389518417103
Energy: 0.07905248212024878
Energy: 0.08189462672095453
Energy: 0.08140469031405956

minimum gb energy = 0.01968826709809789 eV
minimum distance =  2.43618412054281 Angstroms
sigma value = 1