Model name: model_name=EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Fe
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.86696694791317
cohesive_energy=4.004851223003315
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=90.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.01228786952027865
Energy: 0.012853581268924719
Energy: -2.2647685282208867
Energy: 0.012853581268924719
Energy: 0.012853581268924719
Energy: 0.01259179657207807
Energy: -2.596495312816803
Energy: 0.01259179657207807
Energy: -2.28228166416588
Energy: -2.5574639614361896
Energy: -0.249888977257111
Energy: -2.600901748919485
Energy: 0.012853581267927504
Energy: 0.01259179657207807
Energy: -2.6006941247032107
Energy: 0.01259179657207807

minimum gb energy = -2.600901748919485 eV
minimum distance =  2.47934798336742 Angstroms
sigma value = 1


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

Energy: -4.671973189147308
Energy: -4.172873730916017
Energy: -3.0310888134495535
Energy: -4.020438556699923
Energy: -3.796085244399396
Energy: -4.3034665048740965
Energy: -4.025001840854457
Energy: -4.641501900899709
Energy: -3.6304232600772415
Energy: -4.7186144067998335
Energy: -3.5095372211547136
Energy: -4.843374055513693
Energy: -3.7062128781230737
Energy: -4.783508598142784
Energy: -3.65096106321053
Energy: -4.986534982374325
Energy: -4.463420986296386
Energy: -4.393852254964659
Energy: -3.9762773336340533
Energy: -4.809288764538965
Energy: -3.7995000466339834
Energy: -4.431091473679438
Energy: -3.2365421499422706
Energy: -5.050282136515528
Energy: -3.8350818548309933
Energy: -4.48229496348178
Energy: -4.165013898554868
Energy: -4.458189725394524
Energy: -4.79482491913352
Energy: -4.435198323108324
Energy: -3.8129515098092908
Energy: -4.087792196010072
Energy: -3.6488402199945926
Energy: -4.4268778642446325
Energy: -4.259223070103124
Energy: -4.721925598978153
Energy: -3.5329876458173
Energy: -3.7913603973958807
Energy: -4.387435111269924
Energy: -4.2647927426035555
Energy: -3.530845177418903
Energy: -4.19844179607416
Energy: -4.029790833538617
Energy: -3.8723090198886325
Energy: -4.026963474955987
Energy: -5.386199822661796
Energy: -3.2713913726100703
Energy: -5.2595877371459165
Energy: -4.491667875351305
Energy: -4.38597089810168
Energy: -3.970832597722072
Energy: -4.072089350996538
Energy: -4.612508221858453
Energy: -4.312154399121365
Energy: -4.418029018923604
Energy: -4.224423832833604
Energy: -3.915727454640672
Energy: -4.106085683000154
Energy: -4.453549783209801
Energy: -4.295704013806341
Energy: -5.201323882687308
Energy: -3.885767952724697
Energy: -4.134008804450802
Energy: -4.221823750632987
Energy: -4.424017794962953
Energy: -4.326769298914081
Energy: -4.304805168469538
Energy: -4.690073557824909
Energy: -3.6198849128852744
Energy: -4.399549481246932
Energy: -4.397055341724228
Energy: -4.13433767609686
Energy: -4.487293487781528
Energy: -4.945114432331686
Energy: -3.593994604067489
Energy: -4.977714223615117
Energy: -3.908846010449051
Energy: -4.5793433426629955
Energy: -3.733484426163609
Energy: -4.3357666553871335
Energy: -3.7818828686654324
Energy: -4.064606613810746
Energy: -3.7532165391976577
Energy: -4.385774502599204
Energy: -3.9200745507815067
Energy: -4.536468398922868
Energy: -3.4611876480579316
Energy: -4.426675740830867
Energy: -3.7752286188143405
Energy: -3.9650584638949695
Energy: -3.718010560580839
Energy: -3.9809465250111695
Energy: -2.786159582033636
Energy: -4.560160856756577
Energy: -4.218690139004005
Energy: -4.587969293527103
Energy: -3.9141542943410768
Energy: -4.515155085728775
Energy: -3.7506122949515803
Energy: -4.5646940282896376
Energy: -4.029845436541905
Energy: -4.373510201840825
Energy: -3.9767999227705317
Energy: -4.26978640517931
Energy: -4.066094919331436
Energy: -4.568033354938418
Energy: -3.7571418084364434
Energy: -4.82701804345851
Energy: -4.0305932957060895
Energy: -5.531201357384012
Energy: -4.180677208186628
Energy: -5.396293317657794
Energy: -4.141402430808232
Energy: -4.01453234172118
Energy: -3.824072825124222
Energy: -3.8769002750266193
Energy: -3.7378045549975205
Energy: -5.077559894507117
Energy: -4.270912974739111
Energy: -4.67534763462885
Energy: -4.450054615254597
Energy: -4.196930021441139
Energy: -3.373276823289422
Energy: -4.473582848117379
Energy: -3.255592743337065
Energy: -4.096349976392235
Energy: -4.7753842609353265
Energy: -4.034115478663781
Energy: -4.312978224401757
Energy: -4.615890007980441
Energy: -3.7523597507890707
Energy: -4.745450786331516

minimum gb energy = -5.531201357384012 eV
minimum distance =  2.26335216009787 Angstroms
sigma value = 1


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

Energy: -3.4756545655514395
Energy: -4.063950438685142
Energy: -2.8998196934387654
Energy: -4.010446801240489
Energy: -4.012115844614582
Energy: -4.034596599085924
Energy: -3.73530693405808
Energy: -3.994433294196763
Energy: -4.194807900618137
Energy: -4.817529476594612
Energy: -3.6415995718272827
Energy: -4.869003102985585
Energy: -3.4638367801679992
Energy: -4.6496317070384965
Energy: -3.5440663825429906
Energy: -4.6607102008183885
Energy: -3.941656001365848
Energy: -4.594770154490264
Energy: -3.488484674132993
Energy: -4.753603314396374
Energy: -3.8211960010905566
Energy: -4.246827666801808
Energy: -3.769205774580544
Energy: -4.327022347307955
Energy: -2.856323349450049
Energy: -4.349756574059756
Energy: -2.9932216654375954
Energy: -4.026414713541468
Energy: -5.28184197650021
Energy: -4.072256494642638
Energy: -3.1004182868197017
Energy: -4.009232422510228
Energy: -3.8694897262470027
Energy: -3.7055735921070467
Energy: -3.6040418050197447
Energy: -4.1976956713736175
Energy: -3.113515279778685
Energy: -4.267297816858708
Energy: -3.018462575243402
Energy: -4.369742680325939
Energy: -3.48584671208059
Energy: -4.554555986955537
Energy: -4.215795619509169
Energy: -4.5495608324403936
Energy: -3.9674494870568067
Energy: -4.052940532876484
Energy: -3.2677526599547297
Energy: -4.324810784520994
Energy: -3.186476110373395
Energy: -4.210868033546256
Energy: -3.7258051252273536
Energy: -4.234677685306723
Energy: -3.366083154807533
Energy: -4.068676946333483
Energy: -3.676774464561328
Energy: -4.250655206573991
Energy: -3.5960424811911147
Energy: -4.128920969378294
Energy: -3.313875206939266
Energy: -4.228721878487489
Energy: -3.7584890885087305
Energy: -4.506263163595722
Energy: -4.537341360170321
Energy: -4.527515210238499
Energy: -4.30711232736048
Energy: -3.9386904817421984
Energy: -2.9184990965410713
Energy: -4.2024272587726985
Energy: -2.9731203781584474
Energy: -4.220540663609161
Energy: -4.111333355494988
Energy: -3.679325554682119
Energy: -5.230056593770029
Energy: -4.028160205865468
Energy: -3.3619835389033423
Energy: -4.004059206679578
Energy: -3.0337840953634223
Energy: -3.6238271190381592
Energy: -3.3886954093088004
Energy: -3.7151382907668418
Energy: -3.780154663647489
Energy: -4.408587073302156
Energy: -3.9235351224729773
Energy: -4.224800226823502
Energy: -3.4035999933187306
Energy: -4.514686763938077
Energy: -3.5535726033982806
Energy: -4.669998617655572
Energy: -3.7853825838970616
Energy: -4.483710498363757
Energy: -3.8299464315355602
Energy: -4.774505527915509
Energy: -4.059155492591982
Energy: -4.8910342034666865
Energy: -3.99357699074951
Energy: -4.2906132206348815
Energy: -4.183527341333076
Energy: -4.075684570321763
Energy: -3.8337841620318853
Energy: -4.113485743566171
Energy: -3.4878174634325028
Energy: -4.089689842823554
Energy: -2.900779974471847
Energy: -4.08985271836993
Energy: -3.7346833317028527
Energy: -3.80475818236155
Energy: -3.787461151348487
Energy: -3.8382405275629385
Energy: -4.005721195051974
Energy: -4.166191142713442
Energy: -3.6722005299233045
Energy: -4.546531943358419
Energy: -3.4007457531117535
Energy: -4.73532825687807
Energy: -3.520292476843825
Energy: -4.56676605798911

minimum gb energy = -5.28184197650021 eV
minimum distance =  2.28289148758242 Angstroms
sigma value = 25


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

Energy: -3.5884090802296416
Energy: -3.3399098089750994
Energy: -3.0266310326891426
Energy: -3.349316767883597
Energy: -2.9261460671090065
Energy: -3.615429941762115
Energy: -3.477484645648247
Energy: -3.5431158722384866
Energy: -2.967640969937089
Energy: -3.6386147676519487
Energy: -2.8593454688529047
Energy: -3.6039616147611104
Energy: -3.1329808581599
Energy: -3.480641120981015
Energy: -3.3835953866136963
Energy: -3.5163983685782587
Energy: -3.2877600688282187
Energy: -3.449474774657856
Energy: -3.1385166092107406
Energy: -3.280096626383759
Energy: -3.1752847557453765
Energy: -3.8275936370383725
Energy: -3.5983113264421758
Energy: -3.8106334366274734
Energy: -3.2474622982323433
Energy: -3.4195115605050477
Energy: -3.5811661633090632
Energy: -3.344867585668576
Energy: -3.839891601554336
Energy: -3.6554750255147046
Energy: -2.942497250615163
Energy: -3.7055656935722157
Energy: -3.4166191850553442
Energy: -3.3355578527658865
Energy: -3.3032852115739018
Energy: -3.5031639438750215
Energy: -3.3323516437024843
Energy: -3.560098231573627
Energy: -3.650313728574765
Energy: -3.5259562745684194
Energy: -3.323796147160408
Energy: -3.639096202696444
Energy: -3.439548250315894
Energy: -3.544826761477095
Energy: -3.3968124783914373
Energy: -3.5388409429063934
Energy: -3.3270894861598417
Energy: -3.497189132982747
Energy: -3.24889647379156
Energy: -3.1022314875749992
Energy: -3.3569832028241295
Energy: -3.368789252188978
Energy: -3.6819925609097375
Energy: -3.464975210689342
Energy: -3.284333307166537
Energy: -3.624792292128014
Energy: -3.3682439570756917
Energy: -3.7787896084054053
Energy: -3.092765581250898
Energy: -3.5951741291787522
Energy: -3.3627035357787576
Energy: -3.45927239588127
Energy: -3.2336938581817445
Energy: -3.414628060619423
Energy: -2.9258811112875622
Energy: -3.891317034165053
Energy: -3.582945014563307
Energy: -3.8663938469173313
Energy: -3.3886970981336972
Energy: -3.649375652808735
Energy: -2.9597886813397913
Energy: -3.7071757882050425
Energy: -3.215587300110375
Energy: -4.033720811126289
Energy: -3.4051910955145592
Energy: -3.913853644707165
Energy: -3.119863334252271
Energy: -3.578848087035525
Energy: -3.5300341238204944
Energy: -3.535497897531787
Energy: -2.9279928163313698
Energy: -3.6309786232355212
Energy: -3.1520830183835997
Energy: -3.5444956909473304
Energy: -3.08860995034349
Energy: -3.219635689623284
Energy: -3.0152325253868426
Energy: -3.2704032382507355
Energy: -3.3991483371899736
Energy: -3.0724749442375097
Energy: -3.255646955389079
Energy: -3.2224897932384664
Energy: -3.1135610825866373
Energy: -4.031771347604616
Energy: -3.0806819290863854
Energy: -3.7574516371452322
Energy: -3.4843257851450424
Energy: -3.5999432455990568
Energy: -3.4550544149372175
Energy: -3.6159036019954205

minimum gb energy = -4.033720811126289 eV
minimum distance =  2.24231024608907 Angstroms
sigma value = 9


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

Energy: -2.628605883941032
Energy: -3.329423557578462
Energy: -1.8547813363517835
Energy: -3.30948799989294
Energy: -3.3153041256502274
Energy: -2.9960021859619825
Energy: -2.7105267156409933
Energy: -3.0345195390287447
Energy: -2.4703213540135556
Energy: -3.0493609073384538
Energy: -2.8304198071297164
Energy: -2.8934050276713172
Energy: -2.732567608317515
Energy: -2.831534922714617
Energy: -2.5457478740122794
Energy: -2.861510596808369
Energy: -3.1990702931660437
Energy: -2.7106715330946036
Energy: -2.989408577447759
Energy: -2.5560223940712494
Energy: -3.258495677511853
Energy: -3.499780143046128
Energy: -2.6802472982846766
Energy: -3.5205142115056436
Energy: -2.9199302642629053
Energy: -2.6805013032986094
Energy: -2.6787482355249272
Energy: -2.6892613236493563
Energy: -2.839828263536034
Energy: -2.834933645827709
Energy: -2.5291504039999473
Energy: -2.89921251867912
Energy: -3.494582260371465
Energy: -2.849913971789402
Energy: -3.2319580936197827
Energy: -2.8684845533083694
Energy: -3.5308516249875486
Energy: -3.103634988425811
Energy: -3.4543513272739674
Energy: -3.1857433452579955
Energy: -2.9633417545862795
Energy: -2.850883390866804
Energy: -2.838425117487244
Energy: -2.7235572550388394
Energy: -3.0740502638906584
Energy: -3.2355302577111127
Energy: -2.8304097708681786
Energy: -3.5456331403983796
Energy: -3.5368762853885554
Energy: -3.304972795036864
Energy: -2.325880848472357
Energy: -3.2539657549790597
Energy: -3.1401921681199854
Energy: -3.5328111568834455
Energy: -3.1652769060553037
Energy: -3.600007277478729
Energy: -2.305259421200316
Energy: -3.171173710431699
Energy: -3.510529272374284
Energy: -3.203305338736881
Energy: -2.9110867315678193
Energy: -3.29083530217086
Energy: -2.6950392496780773
Energy: -3.3732172922315447
Energy: -2.8113140724015704
Energy: -2.6330692417058574
Energy: -2.8882958625047954
Energy: -2.592482817268965
Energy: -3.4322235551649083
Energy: -3.171666469731358
Energy: -3.524351275293211
Energy: -3.138715008612137
Energy: -3.179868362369147
Energy: -2.8526531779212325
Energy: -3.5888192938541486
Energy: -2.8151988906397927
Energy: -2.5285233656003636
Energy: -2.8707457602380373
Energy: -2.71619139817674
Energy: -2.8708738893243715
Energy: -2.7110525834834753
Energy: -2.6612904331756377
Energy: -2.7309873641682074
Energy: -2.65909761396332

minimum gb energy = -3.600007277478729 eV
minimum distance =  2.29249874207077 Angstroms
sigma value = 25


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

Energy: -3.109232371225049
Energy: -3.545217635501827
Energy: -2.460618578652791
Energy: -3.4539868557354807
Energy: -3.773923367490518
Energy: -3.872773434945987
Energy: -3.1495388117067353
Energy: -3.7832378893089555
Energy: -3.4174205480645896
Energy: -3.4304621968669107
Energy: -3.546778036963844
Energy: -3.3886934504641606
Energy: -3.940880825424726
Energy: -3.8720427974675187
Energy: -3.823469680611944
Energy: -3.5147259353555276
Energy: -3.929344586157043
Energy: -4.035773164162455
Energy: -3.0750370082252103
Energy: -3.913638420141457
Energy: -3.2199486307566847
Energy: -3.862625647152139
Energy: -3.8018322775534736
Energy: -3.772614289441051
Energy: -3.0742361624480377
Energy: -3.7198429576094147
Energy: -3.6063372694478657
Energy: -3.69875461930844
Energy: -3.5096205155678963
Energy: -3.796138407076287
Energy: -3.5925866454356834
Energy: -3.6712458519853897
Energy: -3.345178492306216
Energy: -4.196009696543089
Energy: -3.4355369385066368
Energy: -3.985957673249629
Energy: -3.7186430709025986
Energy: -4.009909584576288
Energy: -3.316174486704609
Energy: -3.929141535083665
Energy: -3.0510665201159233
Energy: -3.6641140772186294
Energy: -3.447856755549886
Energy: -3.4825940171030587
Energy: -3.497054609031748
Energy: -4.111750112775843
Energy: -3.6436607530128753
Energy: -4.068589440292675
Energy: -3.6949366144911417
Energy: -3.7924144891251017
Energy: -3.3416581891140438
Energy: -3.8338419831028085
Energy: -3.731309166197982
Energy: -3.9531498285887254
Energy: -3.9080535849284646
Energy: -4.0353084470176785
Energy: -3.7517271865986146
Energy: -3.743812156206994
Energy: -3.4448617208607644
Energy: -3.7683305643306135
Energy: -3.8373158163082524
Energy: -3.7055516972669373
Energy: -3.6084027167926336
Energy: -3.8731401942669472
Energy: -3.7666039300050413
Energy: -4.141601238079556
Energy: -3.4883658611520962
Energy: -4.080020645501773

minimum gb energy = -4.196009696543089 eV
minimum distance =  2.25843746596478 Angstroms
sigma value = 17


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

Energy: -3.771790667817223
Energy: -4.1340528459220005
Energy: -4.508513723086743
Energy: -4.379121405997352
Energy: -3.3620847911832312
Energy: -4.9766918618856595
Energy: -4.087004800525139
Energy: -4.961922743414761
Energy: -3.664896143678931
Energy: -3.553231266082971
Energy: -4.207570740516355
Energy: -3.8156467420193882
Energy: -4.5230576421088955
Energy: -4.6812499368052
Energy: -4.148678236731094
Energy: -4.631024228607029
Energy: -4.230370991283411
Energy: -4.520841630631854
Energy: -3.8168910374192504
Energy: -4.375996185010648
Energy: -3.9821655505429603
Energy: -4.332944848851603
Energy: -3.7350558047918487
Energy: -4.3715046033614415
Energy: -4.09152219503293
Energy: -4.668427850025642
Energy: -4.01532779203748
Energy: -4.473115159552525
Energy: -4.745685225825998
Energy: -4.436552115370959
Energy: -3.476634294926259
Energy: -4.440858945464359
Energy: -4.195153755985722
Energy: -4.195739943772987
Energy: -4.608460763196019
Energy: -4.239364452330871
Energy: -4.202392300432131
Energy: -4.564807565281958
Energy: -4.412349675242329
Energy: -4.696586138099057
Energy: -4.050566634350976
Energy: -4.676913924263089
Energy: -4.189562520916979
Energy: -4.700991571227765
Energy: -3.575031877646731
Energy: -4.101167548992518
Energy: -4.2586680858342
Energy: -4.181725188749463
Energy: -3.170432029628139
Energy: -3.931056880917198
Energy: -4.5045261474070575
Energy: -4.182608249877012
Energy: -4.4252538753061454
Energy: -4.443639857406694
Energy: -4.45452733683701
Energy: -4.5574937402875255
Energy: -4.242832808180462
Energy: -4.379009503838987
Energy: -4.242504073382489
Energy: -4.624559902334933
Energy: -3.5779424330428933
Energy: -4.564217196569883
Energy: -3.9020851391108824
Energy: -4.444006304282071
Energy: -4.4189064709219545
Energy: -4.4844556429165205
Energy: -4.194552384381049
Energy: -4.42476128832112
Energy: -4.4530860787196564
Energy: -4.485684526324644
Energy: -3.6392202557420292
Energy: -4.321816357258568
Energy: -3.678219721189944
Energy: -4.640581592928899
Energy: -3.107399477025838
Energy: -4.518943955227543
Energy: -4.456347854681639
Energy: -4.53526463756618
Energy: -3.5927930597806403
Energy: -4.762760976893025
Energy: -4.545950776950048
Energy: -4.1456655437948156
Energy: -3.865354811976865
Energy: -4.308211934504906
Energy: -4.302871909273139
Energy: -4.074102085436999
Energy: -4.255377993236606
Energy: -4.22964677422253
Energy: -3.419882512549742
Energy: -4.60715039697913
Energy: -4.029560647647891
Energy: -4.360480464575688
Energy: -4.387890327411025
Energy: -4.566542089134765
Energy: -3.645192883395591
Energy: -4.639890105553913
Energy: -4.032830350251076
Energy: -4.409352723552869
Energy: -3.536886714493322
Energy: -4.589628800331484
Energy: -3.9795041637838815
Energy: -4.668366220742064
Energy: -4.698633072812739
Energy: -4.40826535515673
Energy: -4.051612536503547
Energy: -4.067677868792133
Energy: -4.51961210478884
Energy: -4.475956305994014
Energy: -4.545259734682483
Energy: -4.607171529734042
Energy: -3.3056139299160683
Energy: -4.438602097206245
Energy: -4.022896216214042
Energy: -4.614483158873583
Energy: -4.180764094430765
Energy: -4.55243827178851
Energy: -3.8243536026959033
Energy: -4.176860790227746
Energy: -3.520393607102367
Energy: -4.175428813964976

minimum gb energy = -4.9766918618856595 eV
minimum distance =  2.23943345993572 Angstroms
sigma value = 53


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

Energy: -3.4052581272815674
Energy: -3.9702553719335114
Energy: -2.9741968325646937
Energy: -4.01164361740179
Energy: -4.2087398293764915
Energy: -4.723696491816206
Energy: -4.135585329805393
Energy: -4.744963292811258
Energy: -4.8049529001602655
Energy: -4.631103292996225
Energy: -4.918478210112253
Energy: -4.618932190534472
Energy: -4.896965522645738
Energy: -4.584585226080076
Energy: -4.642089021212937
Energy: -4.6930258689700395
Energy: -4.1319450530122745
Energy: -4.680979532236194
Energy: -4.211684660521234
Energy: -4.73930233536407
Energy: -3.871365508230771
Energy: -4.0469187180707715
Energy: -3.3761893252795643
Energy: -3.967973128317363
Energy: -4.122479339847927
Energy: -4.645070055905475
Energy: -4.23996201867304
Energy: -4.701644400937136
Energy: -4.896755159370629
Energy: -4.628221489611562
Energy: -4.707130570347662
Energy: -4.653245507033982
Energy: -4.611621288795283
Energy: -4.613718344124286
Energy: -4.907188971195398
Energy: -4.650323837831709
Energy: -4.220264619129546
Energy: -4.7173491809576
Energy: -4.0775943917973505
Energy: -4.676656017276826
Energy: -3.464514027460064
Energy: -3.9053666878343107
Energy: -3.5375798562349106
Energy: -4.034649019839961
Energy: -4.1256687482344185
Energy: -4.71080283495053
Energy: -4.061272589003113
Energy: -4.718401538899517
Energy: -4.758385089713312
Energy: -4.617109156507366
Energy: -4.910122666078391
Energy: -4.627526952846948

minimum gb energy = -4.918478210112253 eV
minimum distance =  2.31538937894237 Angstroms
sigma value = 9


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

Energy: -4.031729620765863
Energy: -5.7820512961638295
Energy: -4.272262834839513
Energy: -5.743661135152406
Energy: -4.377409857136812
Energy: -5.186132991155551
Energy: -4.574541838739919
Energy: -5.553859270448503
Energy: -4.051910600287651
Energy: -5.1909284249773595
Energy: -4.750276199196741
Energy: -5.235331390067807
Energy: -4.169255162532693
Energy: -5.312955004585901
Energy: -2.8668337139689037
Energy: -5.467557995683556
Energy: -4.646384498194547
Energy: -4.71602762826874
Energy: -4.125636308057855
Energy: -4.7160276282995
Energy: -5.006121360532215
Energy: -4.752572585840979
Energy: -5.197554674906033
Energy: -4.8166875018352515
Energy: -4.213595418239296
Energy: -5.400343677804875
Energy: -4.03966639559345
Energy: -5.365696673669779
Energy: -5.155571230133741
Energy: -5.5822255794253755
Energy: -5.036302320016236
Energy: -5.492897917432783
Energy: -3.4293604433773988
Energy: -5.345713571762072
Energy: -4.669754187930511
Energy: -5.467398378469774
Energy: -4.090062139443558
Energy: -5.3581756608354825
Energy: -3.541122144937973
Energy: -5.3087986092107435
Energy: -3.96433508108937
Energy: -5.031801509402996
Energy: -4.721791939191018
Energy: -5.153647682107139
Energy: -4.087992545811187
Energy: -5.434058682568523
Energy: -5.0337812318441255
Energy: -5.416316797896915
Energy: -4.485662874030444
Energy: -5.10822358301676
Energy: -3.4192140751425053
Energy: -4.86626304029267
Energy: -5.023463888705774
Energy: -5.389188239044854
Energy: -4.943118595468549
Energy: -5.512798735290893
Energy: -3.3715222776234888
Energy: -5.090428722803791
Energy: -4.411672464730638
Energy: -5.475444252738989
Energy: -4.731440322572778
Energy: -5.200375099663815
Energy: -4.028024330076244
Energy: -5.154911890263948
Energy: -5.764892158823467
Energy: -5.4809725692035585
Energy: -2.798359030248396
Energy: -5.128475332647602
Energy: -3.0737265894565415
Energy: -4.9265720562595225
Energy: -3.5393423806326685
Energy: -4.927671531632692
Energy: -4.230982792247295
Energy: -5.268551183781945
Energy: -3.7321998312310516
Energy: -5.510151862029521
Energy: -4.798697740288943
Energy: -5.528792088821267
Energy: -4.232847055526462
Energy: -5.396805541583722
Energy: -3.569998673245456
Energy: -5.556055396431366
Energy: -3.9998629530307066
Energy: -5.322530660245375
Energy: -3.6442963333201814
Energy: -5.688321490005741
Energy: -5.211065036508795
Energy: -5.577480006875453
Energy: -4.269596624456024
Energy: -5.309484240380183
Energy: -5.078475085710301
Energy: -5.148325999563959
Energy: -5.262094293297879
Energy: -5.237120949152155
Energy: -3.366485090199088
Energy: -5.558440081425985
Energy: -4.692612680468856
Energy: -5.4642792594166485
Energy: -5.074118349470083
Energy: -5.549860264845137
Energy: -3.7959254404453895
Energy: -4.943582707915397
Energy: -5.388185141712656
Energy: -4.938675025445286
Energy: -4.630296161642888
Energy: -5.379222392672651
Energy: -4.235618941855036
Energy: -5.355431805227052
Energy: -4.872206948302171
Energy: -5.272769098534467
Energy: -3.2713326777778113
Energy: -5.397241517756104
Energy: -5.017147314856314
Energy: -5.421331576730205
Energy: -5.164380537760267
Energy: -5.007704515999256
Energy: -5.317768029613742
Energy: -5.571528338421099
Energy: -5.177873639953972
Energy: -5.611940492471528
Energy: -5.588864978052833
Energy: -5.703349876584533
Energy: -3.2856092127704213
Energy: -5.621316186450666
Energy: -4.372277085825907
Energy: -5.168729324493133
Energy: -5.428653110577794
Energy: -5.808870951258775
Energy: -4.365182941668702
Energy: -5.668135743541864
Energy: -4.789991387708933
Energy: -5.530541375444627
Energy: -5.050973475409503
Energy: -5.040886142216532
Energy: -4.014260921055885
Energy: -5.467643385322652
Energy: -5.211759072917444
Energy: -5.8072615057959265
Energy: -5.65095123516309
Energy: -5.339152434122189

minimum gb energy = -5.808870951258775 eV
minimum distance =  2.27926275351693 Angstroms
sigma value = 73


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

Energy: -2.746795671568994
Energy: -2.9868104010220895
Energy: -2.7471019624565005
Energy: -2.991003517553893
Energy: -3.312251060035073
Energy: -2.9313681384832506
Energy: -2.9522408671937725
Energy: -2.914720018537204
Energy: -3.468265200715089
Energy: -3.2274777813547866
Energy: -2.86310848822754
Energy: -3.1243835214274407
Energy: -3.042819692345992
Energy: -3.110178706425234
Energy: -3.3246508053024
Energy: -3.126913180452254
Energy: -3.482788096801757
Energy: -3.257997579229352
Energy: -3.253862704671693
Energy: -3.2444240050466866
Energy: -3.2105289293535866
Energy: -3.3108053573102274
Energy: -3.0742283217435036
Energy: -2.9985473393251527
Energy: -3.0141675100501693
Energy: -3.2219250343062873
Energy: -3.1749742357624275
Energy: -3.1880388026137365
Energy: -2.7286356506404124
Energy: -2.953784963027588
Energy: -3.7427196461508796
Energy: -2.907861144092922
Energy: -3.076092040978757
Energy: -3.063336374251012
Energy: -3.1792982552975793
Energy: -3.121934678785111
Energy: -3.0643600402737947
Energy: -3.021629331165913
Energy: -3.3248210910826685
Energy: -3.185138817053549
Energy: -2.9700931753609408
Energy: -3.2498680637194077
Energy: -3.211666290982258
Energy: -3.32164227790511
Energy: -3.1038077631867838
Energy: -2.9371601913658067
Energy: -3.3239544446828644
Energy: -2.9442033982914255
Energy: -3.5532867582252976
Energy: -3.440335158014244
Energy: -3.098011619875585
Energy: -3.3006549900583013
Energy: -3.4180713036520585
Energy: -2.8559811488641302
Energy: -2.893237459151911
Energy: -2.807869606270573
Energy: -3.4140057432476416
Energy: -3.278735353372303
Energy: -3.217535335711063
Energy: -3.2905047794835944
Energy: -2.9980207933691045
Energy: -2.8501851721694833
Energy: -3.2450458312090613
Energy: -2.910545168652894
Energy: -3.422878630743019
Energy: -3.0606290720679628
Energy: -2.579044217948243
Energy: -2.8564972823628714
Energy: -3.2100349560834256
Energy: -3.3134468577848692
Energy: -3.3705639865143184
Energy: -3.24412738866281
Energy: -3.1808135398823465
Energy: -3.3500650092838757
Energy: -3.2950867572011053
Energy: -3.344578718308887
Energy: -3.447337368730146
Energy: -3.1895293570532885
Energy: -3.26077129249323
Energy: -3.1237231594578403
Energy: -3.4269281507424756
Energy: -3.272897680267614
Energy: -2.7458096200480258
Energy: -3.326137245840381
Energy: -3.647024077155473
Energy: -3.0976138885346285
Energy: -3.0235463364645536
Energy: -3.311570611422773

minimum gb energy = -3.7427196461508796 eV
minimum distance =  2.26552688024255 Angstroms
sigma value = 7


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

Energy: -4.069725312331655
Energy: -5.261295618796772
Energy: -4.225147178158479
Energy: -5.244241352786717
Energy: -4.87073864811321
Energy: -4.346274928545983
Energy: -4.584234461047737
Energy: -4.605230762583037
Energy: -5.032473816893699
Energy: -5.041605160802813
Energy: -3.8624210649064015
Energy: -5.059771854933309
Energy: -4.249827209433582
Energy: -4.770752478974789
Energy: -5.003691474840981
Energy: -4.841018084203068
Energy: -3.8321639235668457
Energy: -5.051264092075952
Energy: -5.102920538284538
Energy: -5.130524012407208
Energy: -3.4215487365047785
Energy: -4.8874545872915265
Energy: -4.299484373345463
Energy: -4.561382559343675
Energy: -5.251008318856159
Energy: -5.1948195083536906
Energy: -4.72544466424687
Energy: -4.925182405368372
Energy: -5.018915840486298
Energy: -5.144024399786767
Energy: -3.7406992624802675
Energy: -5.02653264006246
Energy: -4.418517344123313
Energy: -4.496589228851118
Energy: -3.7124547188279804
Energy: -4.740654995273725
Energy: -4.831734193350606
Energy: -5.231961734769687
Energy: -4.909472824703974
Energy: -5.455990784582254
Energy: -4.820285872442959
Energy: -4.356915924335975
Energy: -4.865561165797168
Energy: -4.344073980806334
Energy: -4.809404165193274
Energy: -5.352559357672789
Energy: -4.613678017511999
Energy: -5.359485732551795
Energy: -3.8782168874898284
Energy: -4.95956604940203
Energy: -4.326179877941276
Energy: -4.689915115052191
Energy: -5.008721808952452
Energy: -5.429549852329661
Energy: -4.133385248654141
Energy: -5.32912506625123
Energy: -4.725046563422683
Energy: -5.345362998000707
Energy: -5.179827936087688
Energy: -5.363164489818204
Energy: -4.08059967814652
Energy: -5.008681423054968
Energy: -4.869076312950566
Energy: -4.879300683278146
Energy: -5.404443328993198
Energy: -5.390598795832586
Energy: -3.705595504648437
Energy: -5.4255657340869
Energy: -5.225248266062971
Energy: -4.792195724281406
Energy: -4.658117337679387
Energy: -4.675576219543672
Energy: -4.157350287640552
Energy: -5.227106753351237
Energy: -4.797914827500315
Energy: -5.117222837744922
Energy: -4.2982614681223925
Energy: -4.973425539781054
Energy: -5.16426404743795
Energy: -5.042400924035094
Energy: -4.708961995727104
Energy: -4.963837054344106
Energy: -4.302721319176649
Energy: -4.943216597017021
Energy: -5.158800780289838
Energy: -5.001257488569758
Energy: -4.961203965270777
Energy: -5.057134193792258
Energy: -5.0419645295211595
Energy: -5.25219980111113
Energy: -5.053736007834665
Energy: -5.095778485584313
Energy: -4.342474784694354
Energy: -4.420429461583638
Energy: -4.514030734977101
Energy: -4.419563915941642
Energy: -4.4813984274772665
Energy: -5.332625195075613
Energy: -5.225165056668459
Energy: -5.062448863417595
Energy: -4.637019448534589
Energy: -4.900368357023502
Energy: -4.4260458235116396
Energy: -4.9609950088424535
Energy: -4.779675088917591
Energy: -5.05427316717619
Energy: -5.040501231826017
Energy: -4.979557983776114
Energy: -4.071245607208785
Energy: -4.955774861909966
Energy: -4.395077640439949
Energy: -4.7119644621019585
Energy: -4.021702147238088
Energy: -5.062245063024379
Energy: -4.84406065321085
Energy: -4.863719962189436
Energy: -5.106894300051339
Energy: -5.602407931979651
Energy: -5.091214807691885
Energy: -5.755772019834335
Energy: -4.906400311785196
Energy: -5.13869923785036
Energy: -4.026296842908516
Energy: -5.130829325895734

minimum gb energy = -5.755772019834335 eV
minimum distance =  2.29426676463036 Angstroms
sigma value = 29


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

Energy: -3.7979213261911866
Energy: -3.6756222565057657
Energy: -3.552734434157652
Energy: -3.803564437724005
Energy: -3.5364187837125223
Energy: -3.6610999638195816
Energy: -3.4044998677205767
Energy: -3.6832959773036156
Energy: -4.404611949456381
Energy: -3.391410657580475
Energy: -3.401903293972825
Energy: -3.4713043780458275
Energy: -3.3020848605406363
Energy: -3.497483482608895
Energy: -3.653007381094791
Energy: -3.4236737649697297
Energy: -3.2145846561355778
Energy: -3.5482994575381945
Energy: -3.5701178469275785
Energy: -3.6121787013878843
Energy: -4.310087443229233
Energy: -3.7439374693279412
Energy: -3.532289529123892
Energy: -3.587185480586596
Energy: -2.8615645115201764
Energy: -3.421208572164303
Energy: -3.695178878288559
Energy: -3.525111072253956
Energy: -3.551184126638489
Energy: -3.899648643405504
Energy: -3.854075495992598
Energy: -3.9029432914983935
Energy: -3.3167305412018657
Energy: -3.6742545028493003
Energy: -3.553289674116087
Energy: -3.577090890519693

minimum gb energy = -4.404611949456381 eV
minimum distance =  2.30700077690502 Angstroms
sigma value = 5


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

Energy: -5.002569976873858
Energy: -5.393311915956679
Energy: -4.170078645659168
Energy: -5.536317028864793
Energy: -4.57524310919073
Energy: -5.041011631257764
Energy: -4.197219321486903
Energy: -4.707265885374874
Energy: -5.610254514240734
Energy: -5.804402416637294
Energy: -4.78000195184817
Energy: -5.763656128811811
Energy: -5.456230880565665
Energy: -4.747745425609796
Energy: -4.730610363236134
Energy: -5.081097042167302
Energy: -4.566982291748701
Energy: -5.7560411914624545
Energy: -5.086324995555074
Energy: -5.675917609200505
Energy: -4.9204136965898355
Energy: -5.118835479166729
Energy: -5.101545943785831
Energy: -5.238733574312776
Energy: -4.748215714822197
Energy: -5.376334990206628
Energy: -3.941657498753283
Energy: -5.388525898350805
Energy: -4.414427275301296
Energy: -5.426347032886589
Energy: -4.804648403904605
Energy: -5.497348502656629
Energy: -4.814973235321005
Energy: -5.0235433338700215
Energy: -4.589512042714918
Energy: -5.2252084084257975
Energy: -3.8125388522422314
Energy: -5.19034480287132
Energy: -5.063873843680381
Energy: -5.245434182304255
Energy: -5.479506775528795
Energy: -5.266256355938575
Energy: -5.262145516592279
Energy: -5.497156831722656
Energy: -4.726748058929639
Energy: -5.491804298000553
Energy: -5.006393095684352
Energy: -5.50709562132532
Energy: -4.66693816681298
Energy: -5.17043718638408
Energy: -5.468730018363953
Energy: -5.2547375070851245
Energy: -4.572688185324327
Energy: -5.757087969232345
Energy: -5.371440497858053
Energy: -5.687084005487302
Energy: -5.270036443845877
Energy: -4.540055636880591
Energy: -4.682886459134994
Energy: -4.880323749086086
Energy: -4.788798811983961
Energy: -5.438654617035358
Energy: -4.705973577364785
Energy: -5.13973559354879
Energy: -4.276438271830574
Energy: -4.971717118011788
Energy: -4.158890942681815
Energy: -4.948472455291974
Energy: -4.745030151805874
Energy: -5.555221607484649
Energy: -5.290263677615853
Energy: -5.752094677881288
Energy: -5.1577596684227816
Energy: -5.274167169901228
Energy: -5.09524005164921
Energy: -5.242157908234409
Energy: -5.917589185107352
Energy: -5.913315873983929
Energy: -4.884130394619087
Energy: -5.697615565413037
Energy: -5.420558560750744
Energy: -5.011702174929259
Energy: -5.4702206584553545
Energy: -4.998398468480218
Energy: -4.74971212845127
Energy: -5.698206733600249
Energy: -5.022824030616301
Energy: -5.6975572438798
Energy: -5.385454552870927
Energy: -5.589851008922717
Energy: -4.941894896635952
Energy: -5.48782070685257
Energy: -4.085105705908288
Energy: -5.251297499607198
Energy: -3.5799739252540626
Energy: -5.200478987035333
Energy: -4.546186008496387
Energy: -5.118064926469197
Energy: -3.272659093410334
Energy: -5.303762393499919
Energy: -4.590778639663882
Energy: -5.449156861689945
Energy: -5.092005153292585
Energy: -5.209115999148364
Energy: -5.42195590110148
Energy: -5.64485092086615
Energy: -4.181217874492572
Energy: -5.551270129021116
Energy: -5.792289458964261
Energy: -5.35114160896321
Energy: -2.7676410778810365
Energy: -5.3590652917528265
Energy: -4.93532211237156
Energy: -5.783734782214413
Energy: -4.622184460114942
Energy: -5.686661442560825
Energy: -4.984924495971297
Energy: -4.943912307688853
Energy: -5.470890922161335
Energy: -5.0027686629656225
Energy: -4.882548559916811
Energy: -5.3273007045033
Energy: -5.010884457532652
Energy: -5.566957258267063
Energy: -4.961823366798574
Energy: -4.974967891279095
Energy: -4.766013008532674
Energy: -5.131478151089432
Energy: -4.9698093199828595
Energy: -5.394684860321718
Energy: -4.670189552631562
Energy: -5.422247331563298

minimum gb energy = -5.917589185107352 eV
minimum distance =  2.23538354676713 Angstroms
sigma value = 1


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

Energy: -3.339626679413363
Energy: -3.553880763131246
Energy: -3.2435922494767078
Energy: -3.5500380199001893
Energy: -3.864311391809197
Energy: -4.127790315174032
Energy: -3.767667858489419
Energy: -4.15142171172033
Energy: -3.5325918285443305
Energy: -4.077024084239458
Energy: -3.807853184346539
Energy: -4.175935480717405
Energy: -3.7796148545854447
Energy: -4.060970754785247
Energy: -3.948886769247146
Energy: -4.090214118429309
Energy: -3.8394271404354936
Energy: -3.645569870749294
Energy: -3.8280698089054828
Energy: -3.538175859038031
Energy: -4.046896021055696
Energy: -4.009019126228322
Energy: -3.6749670042035394
Energy: -4.013594500584494
Energy: -3.82225427854385
Energy: -4.135158742876111
Energy: -3.5577451578685424
Energy: -4.134926741047068
Energy: -3.880557195951583
Energy: -4.066914950995574
Energy: -3.5842565050732436
Energy: -4.260943085332705
Energy: -3.093754187526048
Energy: -3.6332587888025203
Energy: -3.859482118590605
Energy: -3.5300321595905215
Energy: -3.114929448776579
Energy: -3.5289484863087894
Energy: -3.707816819152376
Energy: -3.577801160966283
Energy: -4.013815913966561
Energy: -4.122189444006393
Energy: -3.576633704084962
Energy: -4.1215968559716085
Energy: -3.9169327083843846
Energy: -4.114633968413296
Energy: -3.6815251462277208
Energy: -4.009098927700959
Energy: -4.159322865794495
Energy: -4.040193103881602
Energy: -3.820187922804404
Energy: -4.009232351173745
Energy: -3.9231739788354623
Energy: -3.4974314537399813
Energy: -3.7390393784668072
Energy: -3.505542806851373
Energy: -3.8030566943340913
Energy: -4.076623776885187
Energy: -3.9576593713283783
Energy: -4.185105092211504
Energy: -3.5005780808721525
Energy: -4.021140816683392
Energy: -3.767395530559556
Energy: -4.194447120791451
Energy: -3.9678137808885126
Energy: -3.9102300762274056
Energy: -3.7212322538807414
Energy: -4.175268622914246
Energy: -3.450952862785258
Energy: -3.6099746380197857
Energy: -3.2709409615184937
Energy: -3.565751123567006
Energy: -3.9309517770028175
Energy: -4.048826036689368
Energy: -3.79574606558091
Energy: -4.126805753145715
Energy: -3.3231148794806673
Energy: -4.124902517148007
Energy: -3.9251036371194914
Energy: -4.108198255807402
Energy: -3.6018589230374873
Energy: -4.093006218095322
Energy: -4.176824052165119
Energy: -4.057378569150823
Energy: -4.024336664595215
Energy: -3.517958388619088
Energy: -3.9144024321253146
Energy: -3.657066763216431
Energy: -3.9138899860282583
Energy: -4.029477592245066
Energy: -3.7990044082962426
Energy: -3.947022834800368
Energy: -3.993139513470013
Energy: -4.089439267582492
Energy: -3.5666618334144453
Energy: -4.2337486790659185

minimum gb energy = -4.260943085332705 eV
minimum distance =  2.29126016176732 Angstroms
sigma value = 17


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

Energy: -5.499823414333632
Energy: -6.394627444215126
Energy: -5.698439127733174
Energy: -5.895890263798565
Energy: -5.7276813443841155
Energy: -5.700002240531132
Energy: -4.784538845766834
Energy: -5.928199281891288
Energy: -5.797860844664615
Energy: -6.036822202956714
Energy: -5.463509261810537
Energy: -6.197354523879579
Energy: -5.741112346446168
Energy: -6.06228365725302
Energy: -3.8226627329731295
Energy: -5.853189602955898
Energy: -5.504730827396835
Energy: -5.995518635661714
Energy: -6.199473721300805
Energy: -6.070344041132079
Energy: -5.333780800244281
Energy: -6.641084760774775
Energy: -5.0531704884619435
Energy: -6.623055415248867
Energy: -5.187898146864462
Energy: -6.21124492193992
Energy: -3.0637281587016556
Energy: -6.199436730993472
Energy: -4.751880754260635
Energy: -6.376309145915762
Energy: -4.7168401434964835
Energy: -6.533534760925442
Energy: -3.82802142320974
Energy: -6.176628236527211
Energy: -4.07260166588756
Energy: -6.172270845207663
Energy: -4.463641507585352
Energy: -6.135575003045574
Energy: -4.945695761638133
Energy: -6.118015125168161
Energy: -4.988079159377068
Energy: -6.133668895134586
Energy: -3.91371498524394
Energy: -5.792786796348298
Energy: -4.799649309984198
Energy: -6.131569927034858
Energy: -4.141796666632993
Energy: -6.256659263102224
Energy: -5.480119456776442
Energy: -6.114179936202302
Energy: -5.733799732356061
Energy: -6.339242118337587
Energy: -5.917633847040271
Energy: -5.861639797861958
Energy: -2.870032674041709
Energy: -6.124864589320003
Energy: -5.76541822981814
Energy: -6.649326669487858
Energy: -4.730463897177067
Energy: -6.353915291604288
Energy: -5.962548890120393
Energy: -6.282966362430037
Energy: -4.764342688411911
Energy: -6.010373571369937
Energy: -4.677306953413743
Energy: -6.505872377027504
Energy: -5.857740941040732
Energy: -6.388568762485707
Energy: -4.790297100352563
Energy: -6.774580200848021
Energy: -2.949683740314907
Energy: -6.60329659480029
Energy: -4.742359824599306
Energy: -6.130423602866808
Energy: -5.090657592294434
Energy: -6.0903279062528615
Energy: -4.91169081380398
Energy: -6.280782639134632
Energy: -4.38013322775481
Energy: -5.914875199718602
Energy: -4.962693643552758
Energy: -6.059879929373692
Energy: -4.869610693044222
Energy: -6.08522198213025
Energy: -5.475465604117677
Energy: -6.002408242095933
Energy: -5.715258614578509
Energy: -5.763068244532685
Energy: -5.715921740562711
Energy: -6.5048367547670685
Energy: -4.354979539763138
Energy: -6.5789470523349305
Energy: -5.549088413842803
Energy: -6.417133339865316
Energy: -5.499418760856227
Energy: -6.048360519911902
Energy: -4.945202948267513
Energy: -6.619947301124372
Energy: -4.203633570843432
Energy: -6.665090135869564
Energy: -5.758451728470821
Energy: -6.098623517190547
Energy: -5.194111480422878
Energy: -6.050914404679977
Energy: -4.658738084212975
Energy: -6.25175285591767
Energy: -4.148932775442399
Energy: -6.0690433148293055
Energy: -5.703320989272082
Energy: -6.136373043283331
Energy: -4.925806414836823
Energy: -5.959806609756705
Energy: -5.486486176642257
Energy: -6.079653642672268
Energy: -4.38132409531316
Energy: -6.017133510649897
Energy: -5.872762221475589
Energy: -6.072432167976976
Energy: -4.005500815290856
Energy: -5.780591875096813
Energy: -5.34010002285831
Energy: -6.337659669178917
Energy: -3.3671942958947874
Energy: -6.059388454752262
Energy: -5.236090671014865
Energy: -6.460603595263531
Energy: -5.299025426562539
Energy: -6.653976834587828
Energy: -5.942115346246764
Energy: -6.3153207390962125
Energy: -4.4780796266480625
Energy: -6.282928734111445
Energy: -5.59143138579768
Energy: -6.27992014164185
Energy: -5.624003934947134
Energy: -6.302521998197605
Energy: -4.7646653147967255
Energy: -6.030576481419552
Energy: -6.368808403014158
Energy: -5.771588598281002
Energy: -5.069695349502176
Energy: -6.2227960992115126
Energy: -5.136271360360838
Energy: -6.213080120458421
Energy: -4.564296818377663
Energy: -6.136142756610401
Energy: -3.75023584958771
Energy: -6.4728681154079215
Energy: -4.81923164799661
Energy: -6.126504915781358
Energy: -3.78767015313751
Energy: -6.259263260839075

minimum gb energy = -6.774580200848021 eV
minimum distance =  2.24761537898839 Angstroms
sigma value = 89


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

Energy: -3.2249317671455295
Energy: -3.54421563124476
Energy: -2.8921187303604086
Energy: -3.5441263631381976
Energy: -3.6565049125090674
Energy: -3.6383566748792355
Energy: -3.1616880222087955
Energy: -3.614340015803299
Energy: -3.5650927438918942
Energy: -3.6399708627117477
Energy: -3.733229056539542
Energy: -3.633054247459374
Energy: -3.745488109127007
Energy: -3.634024769038635
Energy: -3.091168253375214
Energy: -3.7031847788276595
Energy: -3.1148329175276785
Energy: -3.545803437804875
Energy: -3.3367970696264146
Energy: -3.5020716047061233
Energy: -3.569892868275665
Energy: -3.1148784136149823
Energy: -3.2354665960353506
Energy: -2.988570442000402
Energy: -3.7520495745557803
Energy: -3.51550240322698
Energy: -3.385415337505189
Energy: -3.6757001561315623
Energy: -3.708545685599753
Energy: -3.5644345731327576
Energy: -3.267643686685371
Energy: -3.573910867475027
Energy: -3.6262566730345878
Energy: -3.5685468712192083
Energy: -3.7221060965014203
Energy: -3.652033368933647
Energy: -3.3431263627825123
Energy: -3.7021375601423268
Energy: -3.5668466025603367
Energy: -3.5564891939618253
Energy: -3.396131032027255
Energy: -3.4080491298538766
Energy: -2.687015542065513
Energy: -3.4080537437235257
Energy: -3.6218273138478483
Energy: -3.652268353547031
Energy: -2.595657613551924
Energy: -3.55488866994768
Energy: -3.865630407866627
Energy: -3.6066643175037965
Energy: -3.737529757878433
Energy: -3.6066362738277986
Energy: -3.3564038185545066
Energy: -3.674344089852976
Energy: -3.493138564991491
Energy: -3.5557599418047174
Energy: -3.6597335423193162
Energy: -3.5754564799484534
Energy: -3.663331731575213
Energy: -3.5780206149353084

minimum gb energy = -3.865630407866627 eV
minimum distance =  2.2503902519233 Angstroms
sigma value = 13


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

Energy: -5.552894769306347
Energy: -5.451060828753417
Energy: -4.602209997068096
Energy: -5.628622671433764
Energy: -5.709114227902934
Energy: -5.77503314363969
Energy: -4.831930220577608
Energy: -5.617643579741078
Energy: -5.678557928236552
Energy: -6.182859632142094
Energy: -5.489231343488726
Energy: -6.103048153422753
Energy: -5.605205314028744
Energy: -5.719130604673817
Energy: -5.773340109349285
Energy: -5.595212052470211
Energy: -5.413332256184028
Energy: -5.1679005563557805
Energy: -5.507656986723002
Energy: -5.167882312231777
Energy: -5.764901442572008
Energy: -5.694782100970269
Energy: -5.303651898891136
Energy: -5.685443642723619
Energy: -5.591270044027779
Energy: -5.977237160873305
Energy: -5.6750008727055565
Energy: -6.139710673748289
Energy: -5.49869255210992
Energy: -5.493588736415818
Energy: -5.010188220171409
Energy: -5.2072787349524745
Energy: -5.403989963103196
Energy: -5.278857401706611
Energy: -5.458328218677725
Energy: -5.3052079028511425
Energy: -5.1708894856951915
Energy: -5.308909455383204
Energy: -5.49490749322293
Energy: -5.60535253621911
Energy: -5.113854355621312
Energy: -5.218966544979702
Energy: -4.732093045699799
Energy: -5.253545865656634
Energy: -5.569110461654897
Energy: -5.831560533289868
Energy: -4.807728274310218
Energy: -5.824294127539573
Energy: -5.3631045221994444
Energy: -5.546980257467476
Energy: -5.633425897755228
Energy: -5.385106243965778
Energy: -5.003009822722218
Energy: -5.5773035144332725
Energy: -4.870374435737689
Energy: -5.643775299162857
Energy: -5.752359429539101
Energy: -5.968053044966018
Energy: -4.837902022858625
Energy: -5.886805122530948
Energy: -5.818127107085733
Energy: -5.479347632693159
Energy: -5.484895007306917
Energy: -5.364047129742737
Energy: -4.870963909092844
Energy: -5.311449865663202
Energy: -5.018879738617448
Energy: -5.654128602682539
Energy: -4.746369251710386
Energy: -5.4884119312068895
Energy: -5.946314917572864
Energy: -5.435418907452553
Energy: -5.88700391533189
Energy: -6.07274348685862
Energy: -5.232081818519063
Energy: -5.786206242099944
Energy: -5.299896166206834
Energy: -6.0972911854541865
Energy: -6.038242731964806
Energy: -5.988305571965357
Energy: -5.804794016033847
Energy: -5.334762313449744
Energy: -4.814875168238348
Energy: -5.555892292262244
Energy: -5.741415801876503
Energy: -5.959880487937977
Energy: -4.849314893800279
Energy: -5.611147584638399
Energy: -5.55180332780749
Energy: -5.372276434770533
Energy: -5.645989300064725
Energy: -5.762130786531195
Energy: -5.039024272094987
Energy: -5.894745092339416
Energy: -5.765951128350238
Energy: -6.232650852370913
Energy: -4.628741119193739
Energy: -5.723848667631675
Energy: -5.050031778126447
Energy: -5.672444792248621
Energy: -5.198446511427069
Energy: -5.671750485748146
Energy: -5.218438122590703
Energy: -5.229879503304225
Energy: -5.321167573477128
Energy: -5.526862149220116
Energy: -5.622288434647364
Energy: -5.56864714064244
Energy: -6.182713513731994
Energy: -5.472443344674749
Energy: -5.373626155228484
Energy: -5.598874266376283
Energy: -5.5093212842225165
Energy: -5.535152532021226
Energy: -5.522295991388327
Energy: -5.538281419168732
Energy: -5.291862080083467
Energy: -5.045372254840342
Energy: -4.852312614712832
Energy: -5.281065400553356
Energy: -5.357483815079459
Energy: -5.215115486888728
Energy: -5.3381751908627795
Energy: -5.241315857129505
Energy: -5.924978827607246
Energy: -6.081955303429116
Energy: -6.120285696088065
Energy: -6.2184746469822265
Energy: -5.490697361703754
Energy: -5.533635343355766
Energy: -5.757626632470121
Energy: -5.709784216862388
Energy: -5.701640174457344
Energy: -5.235895885111482
Energy: -4.823976120272246
Energy: -5.1858213171801655
Energy: -5.90926489221074
Energy: -5.812121177535598
Energy: -5.650068733903389
Energy: -5.562011865396133

minimum gb energy = -6.232650852370913 eV
minimum distance =  2.26984763174456 Angstroms
sigma value = 37


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

Energy: -3.225445716609347
Energy: -3.161788877231747
Energy: -2.5886040123951286
Energy: -3.1501699859547503
Energy: -3.0804022423098014
Energy: -3.163061199249856
Energy: -2.8703182540613015
Energy: -3.0802812017281465
Energy: -2.594448909958485
Energy: -3.132241923259999
Energy: -3.127520946660043
Energy: -2.913366300371649
Energy: -2.9393971426315924
Energy: -3.0719055274797915
Energy: -3.0553193401394063
Energy: -3.05287816244443
Energy: -2.99512901761998
Energy: -2.9174787746005038
Energy: -2.905307281427559
Energy: -2.9867707778187715
Energy: -2.9536111972090495
Energy: -2.940317379945861
Energy: -3.1259576307689185
Energy: -2.926582153587499
Energy: -2.8149283089036308
Energy: -3.087376849174784
Energy: -2.9177656936577145
Energy: -3.0690682708882746
Energy: -3.020292334374001
Energy: -2.8393207021705216
Energy: -3.289797502248502
Energy: -2.822554622152187
Energy: -2.815626978028475
Energy: -3.0642755995183535
Energy: -3.0131026599205075
Energy: -3.0669096356800463
Energy: -2.7524875057621894
Energy: -2.701186348623157
Energy: -3.1522094193742904
Energy: -2.7011855837061645
Energy: -3.0646013433748207
Energy: -3.0876312642265513
Energy: -3.1184158444656305
Energy: -3.0568970239404267
Energy: -2.7533544058874173
Energy: -2.8825984402156974
Energy: -2.8155753412220488
Energy: -2.993340354424154
Energy: -2.9788492658607213
Energy: -2.948618693834422
Energy: -3.2562998335605835
Energy: -3.0244193308887763
Energy: -3.0855946973754738
Energy: -2.993825803623678
Energy: -3.0649041776727755
Energy: -3.134268273099917
Energy: -3.0339190243841196
Energy: -3.0470717304674944
Energy: -2.808872928307469
Energy: -2.9977891847359346
Energy: -2.9553113322036277
Energy: -3.2100949377552817
Energy: -3.105006405399058
Energy: -3.0688877683958378
Energy: -2.9730485102569495
Energy: -3.0439362856744343
Energy: -3.1694763071436185
Energy: -3.022846555908911
Energy: -2.827530599542335
Energy: -3.016849828619297
Energy: -2.8460970580880427
Energy: -2.9503810401677053
Energy: -3.0932161520045427
Energy: -3.0754179674154787
Energy: -3.023840376992985
Energy: -3.118377405518182
Energy: -2.8961480085653966
Energy: -3.019464962802857
Energy: -2.8981374096363033
Energy: -3.1309186185305338

minimum gb energy = -3.289797502248502 eV
minimum distance =  2.24494872312623 Angstroms
sigma value = 25


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

Energy: -3.9544994014502635
Energy: -3.5323849518206387
Energy: -3.473930236371411
Energy: -3.7411969392104276
Energy: -3.637585180238963
Energy: -3.8533812903236933
Energy: -4.03891547681187
Energy: -4.061121522167038
Energy: -2.9640341759344233
Energy: -4.09342558903763
Energy: -3.8813561876233997
Energy: -4.170633213640426
Energy: -3.4331039128940115
Energy: -3.8174515632992745
Energy: -3.7741665309700227
Energy: -4.074900075230894
Energy: -4.104952968107103
Energy: -3.909878049728026
Energy: -2.9445492542185994
Energy: -3.8623979844690624
Energy: -4.018001784355323
Energy: -3.708603747934929
Energy: -4.092134886587172
Energy: -3.939112180305454
Energy: -3.146880829174318
Energy: -3.934415397613254
Energy: -3.348655274979351
Energy: -3.7012248464660615
Energy: -3.3191172374002647
Energy: -3.7210622794026786
Energy: -3.710513668299145
Energy: -3.6673506001640512
Energy: -3.856347490373547
Energy: -4.024247687171767
Energy: -3.656934141957187
Energy: -4.014911314785584
Energy: -4.0014424879632156
Energy: -3.6546376792952198
Energy: -4.066733582594532
Energy: -3.508861770900308
Energy: -3.7910481196335177
Energy: -3.9203045982365325
Energy: -3.528427315301958
Energy: -3.9903836774708314
Energy: -4.02813812444162
Energy: -3.521766844066573
Energy: -3.9361059456867795
Energy: -3.696303637295384
Energy: -3.7884451729979096
Energy: -4.103127547783917
Energy: -4.23704745620563
Energy: -4.1267804307489495
Energy: -3.5575750178382908
Energy: -3.8768109458620117
Energy: -3.62714725147611
Energy: -3.6872195388825686
Energy: -3.802918440183368
Energy: -3.828003691932333
Energy: -2.4174676034630096
Energy: -3.900399999571329
Energy: -3.681092046673115
Energy: -3.7871863484840023
Energy: -3.6007314153889873
Energy: -3.848534521035154
Energy: -3.6160639427773105
Energy: -4.172935167541726
Energy: -3.7009394914444087
Energy: -4.204266075885128
Energy: -3.6682716591525897
Energy: -3.6428598957093117
Energy: -3.931044572458617
Energy: -4.024237160795755
Energy: -3.4595820479313093
Energy: -3.923453966032062
Energy: -3.7732029273021683
Energy: -3.788686421369867
Energy: -4.128540026073663
Energy: -4.2838939552424415
Energy: -3.9832674383574598
Energy: -4.15634991343633
Energy: -2.820513276767924
Energy: -3.9360665374587143
Energy: -4.085619706103418
Energy: -3.7018605799866258
Energy: -3.50441717630491
Energy: -3.8810850835574637
Energy: -3.769375178130904
Energy: -3.7933406868221886
Energy: -4.189121563229542
Energy: -3.880276083676492
Energy: -3.2991102235602963
Energy: -3.8770721190940023
Energy: -4.121484459475075
Energy: -3.8660418644349654
Energy: -4.107177113542137
Energy: -4.0505577259648815
Energy: -3.4437154474452565
Energy: -3.432620767383652
Energy: -4.196257633155287
Energy: -3.432547400686562
Energy: -3.072592114882692
Energy: -3.711620430018657
Energy: -3.5894238386067827
Energy: -3.5041815149734235

minimum gb energy = -4.2838939552424415 eV
minimum distance =  2.25587677859021 Angstroms
sigma value = 41


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

Energy: -3.4358458262000298
Energy: -4.788256571535402
Energy: -4.514113951400206
Energy: -5.2061389591013585
Energy: -4.692735752974381
Energy: -4.748418046571714
Energy: -4.076355966828275
Energy: -4.509942792573341
Energy: -3.2417264946210764
Energy: -5.198949881982563
Energy: -5.299133170133693
Energy: -4.825889507141994
Energy: -3.916567301378232
Energy: -4.48321662352081
Energy: -3.823157293839116
Energy: -4.628243300698054
Energy: -4.351050990454173
Energy: -4.8038343888260036
Energy: -3.0846550147349343
Energy: -4.6135939112602165
Energy: -4.026067691285046
Energy: -4.520469390410879
Energy: -4.346038891858361
Energy: -4.5126173467186455
Energy: -2.718666437848613
Energy: -4.6523533953381095
Energy: -4.776618990394271
Energy: -4.892001907030097
Energy: -4.765108917610277
Energy: -4.35831664619022
Energy: -4.863793982463954
Energy: -4.462068168900726
Energy: -4.234273877751511
Energy: -4.32791885982138
Energy: -2.7913284807241627
Energy: -4.6950327144568575
Energy: -4.199545442399202
Energy: -4.619605383504282
Energy: -3.767247032524454
Energy: -4.622850038431459
Energy: -3.4823326822121903
Energy: -4.908934504398722
Energy: -2.9754956960401096
Energy: -4.825914482917639
Energy: -4.899884222070664
Energy: -4.64536446944394
Energy: -4.3109399629132295
Energy: -4.785021177847663
Energy: -3.553760957429254
Energy: -4.767140138248304
Energy: -3.8554208909675176
Energy: -4.5490953122545195
Energy: -3.504349911657015
Energy: -4.585587384836792
Energy: -3.9307071916854617
Energy: -4.661475567211201
Energy: -4.15152486927782
Energy: -4.816838495755523
Energy: -2.6492937502279217
Energy: -4.824784648179181
Energy: -4.784966173387939
Energy: -4.810936014343511
Energy: -4.692195675932554
Energy: -4.898617116988026
Energy: -2.8178887940271133
Energy: -4.964292597799038
Energy: -4.648300251705263
Energy: -5.075838136432962
Energy: -4.208679004669325
Energy: -4.709743660206349
Energy: -4.335751524992271
Energy: -4.669737753560564
Energy: -4.692842353260961
Energy: -4.1645946333147705
Energy: -2.9118825108559916
Energy: -4.350425908800366
Energy: -3.6368156066370525
Energy: -4.838541671316289
Energy: -3.60570286328789
Energy: -5.0001099025139
Energy: -3.296371791384817
Energy: -4.752662616028479
Energy: -3.9184379069799045
Energy: -4.479513233208573
Energy: -4.128536008735544
Energy: -4.932458489839472
Energy: -3.7007259612501793
Energy: -4.784983236198023
Energy: -4.399000641721305
Energy: -4.864138534968436
Energy: -2.906782541210297
Energy: -4.656970619008086
Energy: -3.9587833988617307
Energy: -4.526933584837813
Energy: -3.411842253978739
Energy: -4.243656676539078
Energy: -3.0716881442767923
Energy: -4.713443846485624
Energy: -4.156319097534131
Energy: -4.7126805006214685
Energy: -3.8072429735554176
Energy: -4.906511740992114
Energy: -3.803899331468319
Energy: -4.934609784899574
Energy: -4.4373445587595866
Energy: -4.647271832513192
Energy: -3.8314639215010597
Energy: -4.687050751635645
Energy: -5.096447752322756
Energy: -4.674100972767737
Energy: -3.354018524009934
Energy: -4.599742642520614
Energy: -2.8094550290003846
Energy: -4.604648946206206
Energy: -4.481924651056731
Energy: -4.78537765339298
Energy: -4.127854238775105
Energy: -4.968470620882884
Energy: -4.812727884890887
Energy: -4.832314342850129
Energy: -4.252646197966312
Energy: -4.8768900063709015
Energy: -3.3702891500693335
Energy: -4.895192794478003
Energy: -4.372438759021098
Energy: -4.6689961233117625
Energy: -3.2753033661571385
Energy: -4.727510146762644

minimum gb energy = -5.299133170133693 eV
minimum distance =  2.22909448318311 Angstroms
sigma value = 15


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

Energy: -3.191623714382861
Energy: -5.4756764348819
Energy: -3.046943889368715
Energy: -5.712558163529685
Energy: -4.331261154805138
Energy: -5.44466689478605
Energy: -2.9396558362415766
Energy: -5.189280013480181
Energy: -3.4518605250476546
Energy: -5.6932705573945395
Energy: -2.921652944995782
Energy: -5.69081476422268
Energy: -4.180856187275194
Energy: -5.304032773252225
Energy: -3.328258409093425
Energy: -5.282468827062703
Energy: -3.8865177902223462
Energy: -5.2328536184938095
Energy: -2.9620968127825154
Energy: -5.823223780372135
Energy: -5.517220717247433
Energy: -5.385871670436288
Energy: -3.198137142478715
Energy: -5.039573009336235
Energy: -3.201001553434878
Energy: -5.931363542483442
Energy: -4.070081159326825
Energy: -5.556503536625582
Energy: -5.097564964930749
Energy: -5.55537161002866
Energy: -3.5099317228210265
Energy: -5.479345225238868
Energy: -4.4772259233274765
Energy: -6.071511716083038
Energy: -2.9048953441532612
Energy: -5.348643907931936
Energy: -2.7873953086962286
Energy: -5.035460504026823
Energy: -2.945071982484324
Energy: -5.366376335367174
Energy: -3.2740466537725412
Energy: -5.451312738801587
Energy: -3.551105948634023
Energy: -5.182212033741397
Energy: -3.505035234592008
Energy: -5.815081336095561
Energy: -3.300741932600555
Energy: -5.452787958346725
Energy: -3.477627188832355
Energy: -5.323737112363353
Energy: -3.132899171194958
Energy: -5.1888827531363795
Energy: -4.327738561466974
Energy: -5.107209814118018
Energy: -3.0123712242141973
Energy: -5.015140041406618
Energy: -3.5841745472296913
Energy: -5.359826561431349
Energy: -3.3424854614415898
Energy: -5.096699076608285
Energy: -3.6981308321004844
Energy: -4.750236052302503
Energy: -3.2199447009723308
Energy: -4.984121375811403
Energy: -2.9955265054611915
Energy: -5.814596507074875
Energy: -3.0984369327372105
Energy: -5.698790615540357
Energy: -3.6967149961301313
Energy: -5.203448712260439
Energy: -5.2827132209158485
Energy: -5.623029739646685
Energy: -5.879766555147234
Energy: -5.410436228151991
Energy: -3.1122876163677295
Energy: -5.411550048150006
Energy: -3.7756368601729764
Energy: -5.231752904967745
Energy: -3.51232822302081
Energy: -5.480317857141101
Energy: -3.251086797283638
Energy: -5.965193131251007
Energy: -3.400774491232262
Energy: -5.886248369760276
Energy: -4.601678605380597
Energy: -5.647830229935114
Energy: -3.3963158190111113
Energy: -5.442472289310031
Energy: -3.867197375729334
Energy: -5.904667146611184
Energy: -3.218281036948273
Energy: -5.88525570407588
Energy: -3.941671779471139
Energy: -5.385066503216049
Energy: -3.2293822133455623
Energy: -4.839313302179005
Energy: -3.6717637938657592
Energy: -5.985587316163071
Energy: -3.214645310493128
Energy: -5.650092516743038
Energy: -4.352117488957736
Energy: -5.760492224920146
Energy: -5.516715427212359
Energy: -5.4823857816114065
Energy: -4.840421995743624
Energy: -5.455249087681743
Energy: -3.258110139265518
Energy: -5.71677212543459
Energy: -4.224209867035055
Energy: -5.668849347324111
Energy: -3.2522472071772546
Energy: -5.498297985274276
Energy: -3.38722375312864
Energy: -5.613712266946019
Energy: -5.013115683163865
Energy: -5.701497031686488
Energy: -4.4826040687646085
Energy: -5.590110733169702
Energy: -4.393310693003323
Energy: -5.611367653564236
Energy: -4.366185668126895
Energy: -5.82503745341094
Energy: -3.1431948076289475
Energy: -5.485868897659175
Energy: -3.739931017661486
Energy: -4.985307506230447
Energy: -4.265290092452696
Energy: -5.4179208615482
Energy: -3.263617879137292
Energy: -5.285586013821853
Energy: -3.9459630998065376
Energy: -5.325553746618075
Energy: -4.593298893883447
Energy: -5.220128734506693
Energy: -3.09930726235706
Energy: -5.720186848353777
Energy: -4.871832823933715
Energy: -5.5705809289502115
Energy: -3.00254755223305
Energy: -5.630590562688189
Energy: -4.421043697144969
Energy: -5.106465067910683
Energy: -3.3355775943773716
Energy: -5.134127522969791
Energy: -3.1424592792383357
Energy: -5.596330699642562
Energy: -3.08725509722445
Energy: -5.515822370362931

minimum gb energy = -6.071511716083038 eV
minimum distance =  2.26416891177759 Angstroms
sigma value = 85


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

Energy: -2.8874958386352003
Energy: -3.078559906992608
Energy: -1.9140628733648997
Energy: -3.249005073184574
Energy: -3.0204628454759193
Energy: -3.2422109089140836
Energy: -2.8745289281807915
Energy: -3.223972809725889
Energy: -2.127883097070902
Energy: -2.889834273126207
Energy: -2.816043686966468
Energy: -2.8217594219312576
Energy: -3.183294116303747
Energy: -2.8231907321678467
Energy: -3.061512670870499
Energy: -2.8564155507419735
Energy: -2.964129221137725
Energy: -3.0293701125578982
Energy: -2.131120592395454
Energy: -2.899279892987439
Energy: -2.587340634398206
Energy: -3.1259092692406214
Energy: -2.6650130594033734
Energy: -3.0202669102823094
Energy: -2.0207637847514177
Energy: -2.9923542199284907
Energy: -2.620555884808687
Energy: -2.840711637249602
Energy: -2.6995360886480335
Energy: -3.1808610661681525
Energy: -3.3379653858783955
Energy: -3.07592135721478
Energy: -3.1922500912778506
Energy: -2.9350419868139883
Energy: -1.8131947101240677
Energy: -3.0556058327235966
Energy: -3.198838820077152
Energy: -2.8601427442154415
Energy: -2.946547794443429
Energy: -2.860951004360021
Energy: -2.4078634567993693
Energy: -2.957960966161176
Energy: -2.5791541128691886
Energy: -2.9955773715712124
Energy: -3.2744719066343975
Energy: -2.7311132608283697
Energy: -3.244123471687838
Energy: -2.787640293790828
Energy: -2.3042780705839827
Energy: -2.82685148318722
Energy: -1.990292294999474
Energy: -2.617081196265399
Energy: -2.8054835379294203
Energy: -2.737726672048573
Energy: -3.1661739961483075
Energy: -2.6717729372433876
Energy: -2.4871814720725034
Energy: -2.840495611766197
Energy: -1.7718923988886766
Energy: -3.0069388730826776
Energy: -3.0748751244227033
Energy: -2.700610176227817
Energy: -3.0347653339619973
Energy: -2.828641084222883
Energy: -2.121317716656127
Energy: -3.204599311466961
Energy: -3.0182798665890003
Energy: -2.8676110422138716
Energy: -2.59443228096168
Energy: -2.5927944270588434
Energy: -3.07723409219537
Energy: -2.5602444950281282
Energy: -2.8986895615923696
Energy: -2.861794549614938
Energy: -2.1673869107845727
Energy: -2.8221300703660597
Energy: -2.8459918199008865
Energy: -2.802139341851344
Energy: -2.516719948541603
Energy: -2.5994153595027285
Energy: -2.300500844554972
Energy: -2.9788860930396255
Energy: -2.7480899501594918
Energy: -2.9625254198331383
Energy: -3.018937766562702
Energy: -2.6231106626263196
Energy: -2.750653483624868
Energy: -2.67621335279711
Energy: -2.61586155435669
Energy: -3.0528243607614294
Energy: -2.0963971690047987
Energy: -3.17491257539451
Energy: -2.8546897987202025
Energy: -2.836580865726253
Energy: -2.369418273051942
Energy: -3.2606914499754054
Energy: -2.2915728481942477
Energy: -2.907193633253603
Energy: -2.8684696774830862
Energy: -2.757346333185476
Energy: -2.731754689893814
Energy: -3.4368075048026654
Energy: -2.849662355428853
Energy: -3.3448091237239943
Energy: -2.4942117719234362
Energy: -3.149499092372794
Energy: -2.148511389397257
Energy: -3.0461927277177367
Energy: -3.0723679739368297
Energy: -3.0176203050213974
Energy: -2.475569772984608
Energy: -3.2648758838304666
Energy: -2.752059379060373
Energy: -2.588819183219605
Energy: -2.6687979764402043
Energy: -2.9026309241810373
Energy: -3.090122606812332
Energy: -2.8346004923254213
Energy: -2.8398733842097346
Energy: -2.831660837010102
Energy: -2.173456074919373
Energy: -2.721382402870651
Energy: -2.6806812761521397
Energy: -3.05558762271217
Energy: -3.0714991811839414
Energy: -2.837251347104653
Energy: -2.5437823251430496
Energy: -3.085779310574363
Energy: -2.165338839796515
Energy: -2.76173008511327
Energy: -2.3418393376262667
Energy: -2.5236468712693676
Energy: -3.004635163389802
Energy: -3.00876195230907
Energy: -3.0642401687782965
Energy: -3.0179414010599848
Energy: -2.0643835303808733
Energy: -3.0158765370204454
Energy: -2.333842787270786
Energy: -3.0066011791580807
Energy: -2.519980625160892
Energy: -2.8572552759460463
Energy: -1.82447442369702
Energy: -2.710969795901382
Energy: -2.534389135581251
Energy: -3.259177047199292
Energy: -2.3228690281843565
Energy: -3.3147592566321107
Energy: -2.4561740966067234
Energy: -2.8534470422188987
Energy: -3.208483768126967
Energy: -2.997827214008906
Energy: -2.884930429461091
Energy: -3.10064074115106
Energy: -1.9104372751567034
Energy: -2.971685715340618
Energy: -3.0167777919466436
Energy: -3.0226791054309476
Energy: -2.331015314343353
Energy: -3.0803696161767067
Energy: -2.8439505347820715
Energy: -3.1668891030514223
Energy: -2.5663159133402162
Energy: -2.8097583526631116
Energy: -3.064251694756804
Energy: -2.832325070587557
Energy: -1.9041566518753434
Energy: -2.799165621435978
Energy: -2.628279945882164
Energy: -2.996093895780508
Energy: -2.611683481444239
Energy: -3.273628510622551

minimum gb energy = -3.4368075048026654 eV
minimum distance =  2.24152776946211 Angstroms
sigma value = 113


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

Energy: 0.013904292055078602
Energy: 0.014205554051292469
Energy: -3.540060174131219
Energy: 0.014205554051292469
Energy: -4.841685311107963
Energy: 0.07241348194346112
Energy: -4.879296727835746
Energy: 0.07241348194412708
Energy: -3.5400601741236195
Energy: 0.014205554051292469
Energy: 0.013904292055078602
Energy: 0.014205554051292469
Energy: -4.845669317519341
Energy: 0.07241348194346112
Energy: -4.8596715939705835
Energy: 0.07241348194346112
Energy: 0.013904292055078602
Energy: 0.014205554051292469
Energy: -3.540060174137409
Energy: 0.014205554051292469
Energy: -4.859592604368104
Energy: 0.07241348194483223
Energy: -4.839838815934742
Energy: 0.07241348194483223

minimum gb energy = -4.879296727835746 eV
minimum distance =  2.37575927322279 Angstroms
sigma value = 1