Model name: model_name=Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.6041286587715153
cohesive_energy=4.1733431075240155
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: 0.016225660249403043
Energy: 0.016649345743470528
Energy: -0.5641350078876316
Energy: 0.016649345743470528
Energy: 0.016649345743470528
Energy: 1.4756796721029202
Energy: 0.016649345743470528
Energy: 1.4756796721035512
Energy: -0.5641350078876316
Energy: 0.016649345743470528
Energy: 0.016225660249403043
Energy: 0.016649345743470528
Energy: 0.016649345743470528
Energy: 1.4756796721035512
Energy: 0.016649345743470528
Energy: 1.4756796721029202

minimum gb energy = -0.5641350078876316 eV
minimum distance =  2.47503285483355 Angstroms
sigma value = 1


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

Energy: -1.100919441568514
Energy: -1.1393466305193305
Energy: -4.1409108161420525
Energy: -1.0395990330085083
Energy: -2.769455564987933
Energy: -3.4282055040754393
Energy: -2.4866034428475077
Energy: -2.6512134986044433
Energy: -3.372476748268216
Energy: -3.0451814204494108
Energy: -3.1731574296307334
Energy: -3.00478395546234
Energy: -3.588195868745805
Energy: -1.894704615655567
Energy: -2.9674037820772177
Energy: -2.3408134121205864
Energy: -3.9469582290097827
Energy: -2.582411164888575
Energy: -3.7652359576864702
Energy: -2.060162660817692
Energy: -2.887590027712701
Energy: -2.530393561513301
Energy: -3.244686154544297
Energy: -2.856425736189005
Energy: -3.3681080170721382
Energy: -3.307178473552853
Energy: -2.806675582093474
Energy: -3.2485407860578586
Energy: -3.60735625031825
Energy: -2.1382106207951512
Energy: -4.305563507401285
Energy: -2.6220960570431506
Energy: -2.495572219952492
Energy: -3.67736803063069
Energy: -3.0368872600734216
Energy: -2.9227124358007415
Energy: -3.6244417315212245
Energy: -0.20577279763268835
Energy: -3.467583919159256
Energy: -0.20705737885874126
Energy: -3.678983686044237
Energy: -2.2398975873963956
Energy: -1.6002955158054086
Energy: -2.239666472006606
Energy: -3.704256094387324
Energy: -2.981007676709083
Energy: -2.592989486594103
Energy: -2.409747843137137
Energy: -2.6154113378046873
Energy: -2.781120678709875
Energy: -1.8611919202395486
Energy: -3.210602889695084
Energy: -2.8306574031919616
Energy: -2.7135057685075625
Energy: -3.8730051916750132
Energy: -2.5271357197146673
Energy: -3.6172462254198168
Energy: -1.7842476803624168
Energy: -1.9385230158261961
Energy: -2.8414491850306156
Energy: -4.013561624634254
Energy: -2.3168074290665572
Energy: -1.7472033748832654
Energy: -2.141752872267298
Energy: -3.7562517775937607
Energy: -2.4734430838996464
Energy: -3.9266383338547315
Energy: -2.7253118610621865
Energy: -3.2915367514559226
Energy: -3.2051145470464553
Energy: -2.94681608535957
Energy: -3.269097354705163
Energy: -3.531852537484932
Energy: -2.4135520243791793
Energy: -2.5024435257786397
Energy: -2.494467057987239
Energy: -2.2598629368109324
Energy: -2.2968813311854186
Energy: -2.535298441743425
Energy: -3.710155481702727
Energy: -4.018218540823605
Energy: -2.4516795837972087
Energy: -3.0913257857151564
Energy: -2.1928032267959208
Energy: -2.2415215272377247
Energy: -1.742397212077671
Energy: -3.578672579343228
Energy: -2.078536702017962
Energy: -4.003825341816929
Energy: -2.1204013664620023
Energy: -3.454667533540358
Energy: -2.069752705948623
Energy: -3.6657106713468353
Energy: -2.433093506634771
Energy: -1.325432104881009
Energy: -2.8252213185916815
Energy: -2.5088924550725618
Energy: -1.9415668832211526
Energy: -2.917897195181096
Energy: -1.8106607709885258
Energy: -3.518018465210611
Energy: -0.6012491978246233
Energy: -3.579507956308843
Energy: -0.6012489726923033
Energy: -1.9416027679808718
Energy: -2.2296899491889395
Energy: -2.765857656778705
Energy: -2.530568961616431
Energy: -3.5738231163104017
Energy: -2.7764315434658577
Energy: -3.57385230250079
Energy: -2.72671471438225
Energy: -2.072854419399349
Energy: -2.868729830775968
Energy: -3.711730873375918
Energy: -2.226452906133197
Energy: -1.437900820248107
Energy: -0.5952665336847258
Energy: -3.7861630266832216
Energy: -0.5952654989597925
Energy: -1.6207875578043154
Energy: -2.7857027816449307
Energy: -2.9425053384520137
Energy: -2.805611907008403
Energy: -3.7208827844257466
Energy: -2.519983057354314
Energy: -2.8398659134151774
Energy: -2.2292815393168266
Energy: -3.781781669422075
Energy: -2.347416722657338
Energy: -3.0309427631324803
Energy: -1.7584373054215037

minimum gb energy = -4.305563507401285 eV
minimum distance =  2.32098927967956 Angstroms
sigma value = 1


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

Energy: -1.1900073268185376
Energy: -2.419447991909265
Energy: -2.8747329873594802
Energy: -2.0089511712913097
Energy: -2.5443022882491992
Energy: -1.6218438807079323
Energy: -2.163489341673778
Energy: -1.293778781620574
Energy: -2.9363708215273006
Energy: -0.9636076005982973
Energy: -2.0246912763341447
Energy: -0.6934138383210999
Energy: -1.7176847815967458
Energy: -2.061428284509887
Energy: -3.1201719828457612
Energy: -1.848610047863486
Energy: -1.6034793195012829
Energy: -1.8921175607009209
Energy: -3.3577786853873506
Energy: -1.8044283115072548
Energy: -2.8317364324085363
Energy: -2.211401863303761
Energy: -1.5701690421738004
Energy: -2.684068646051747
Energy: -3.405449325972297
Energy: -1.8726517777360505
Energy: -2.435987113536423
Energy: -2.2116955497834483
Energy: -2.219876929973704
Energy: -1.0026130455299593
Energy: -2.3487497597555897
Energy: -0.9720295330772972
Energy: -3.4080488162013576
Energy: -2.5931471501173995
Energy: -3.156398409123204
Energy: -2.2485988293126895
Energy: -2.0876475086322364
Energy: -0.8637170962869477
Energy: -1.8504612035113763
Energy: -1.0813714168212227
Energy: -3.1283531532343063
Energy: -1.1133185543229962
Energy: -2.201448003015521
Energy: -0.9369716048401415
Energy: -2.965585512504628
Energy: -1.1523460090906534
Energy: -2.1544061061973627
Energy: -1.3002204645719522
Energy: -1.5035720632815242
Energy: -1.9292003211992217
Energy: -1.5557076354338488
Energy: -1.4069334102366624
Energy: -0.9095403334713791
Energy: -2.2866368271633717
Energy: -3.348660968594995
Energy: -2.4023617614270694
Energy: -2.963001035849942
Energy: -0.8544304276808924
Energy: -1.8747317391848288
Energy: -0.9963533897630668
Energy: -3.591808723152589
Energy: -0.9363797519322835
Energy: -1.8895935231503151
Energy: -1.3870655284084796
Energy: -1.6090385963693894
Energy: -0.6139262648207873
Energy: -3.235561381534273
Energy: -1.1848123426272483
Energy: -2.0993676674778055
Energy: -1.5737810538916612
Energy: -3.2073771233160486
Energy: -1.9293346270594287
Energy: -2.6480952625298833
Energy: -1.0259794369477784
Energy: -1.994901278679749
Energy: -0.8206619315010921
Energy: -2.996760504517718
Energy: -2.4793808155320085
Energy: -1.951662036308274
Energy: -2.5585438397218123
Energy: -3.3350329412707067
Energy: -1.7595073753606805
Energy: -3.2358181671499744
Energy: -2.3897472590340114
Energy: -1.9852563058052661
Energy: -1.7335291392743126
Energy: -3.083011821334043
Energy: -1.7041277641298387
Energy: -1.660577208945939
Energy: -2.1999998902221374
Energy: -2.9144986450850268
Energy: -1.9840621713964077
Energy: -3.0896327873870644
Energy: -0.8996124451339784
Energy: -2.196203982077283
Energy: -1.6926344182970814
Energy: -1.8014745292533612
Energy: -1.54012566493687
Energy: -1.9394381290242328
Energy: -1.3690431455728547
Energy: -1.3557711048144434
Energy: -1.4860947468953032
Energy: -3.0872947203517254
Energy: -2.1166228055970273
Energy: -2.7944068309240726
Energy: -1.4542078416875437
Energy: -1.5089499704053562
Energy: -1.5685861085946888
Energy: -3.1424656587645377
Energy: -0.8721827896883894
Energy: -1.4418361286006094
Energy: -1.264136636108312
Energy: -2.1442104337218106
Energy: -1.7212737535785088
Energy: -3.2135379045854604
Energy: -2.110589306598124

minimum gb energy = -3.591808723152589 eV
minimum distance =  2.2791763029031 Angstroms
sigma value = 25


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

Energy: -0.5812075919344147
Energy: 0.326901226092963
Energy: -2.2703628883098554
Energy: 0.3278427653699461
Energy: -2.4444920095566673
Energy: -1.7165613046827466
Energy: -2.6557854239003302
Energy: -1.9485048491933963
Energy: -2.120747935116691
Energy: 0.018284021484890747
Energy: -2.6282228448297444
Energy: 0.068794813433925
Energy: -3.2098758680715003
Energy: 0.06443528906296823
Energy: -1.7865488666230034
Energy: -0.04465013380926823
Energy: -1.7654432375808495
Energy: 0.12799585106258826
Energy: -3.0367723985896817
Energy: 0.1803983507116947
Energy: -2.887305258766594
Energy: 0.020624003913197873
Energy: -2.7491828161545775
Energy: 0.06366860806249036
Energy: -0.8748113314175715
Energy: -3.073201068145831
Energy: -0.7256713750918112
Energy: -2.6733385072628204
Energy: -2.7848463997151924
Energy: 0.34427664373280026
Energy: -0.7021027471960368
Energy: 0.22856841436686876
Energy: -0.7036550012057933
Energy: -1.649875777080072
Energy: -2.938938811004233
Energy: -1.8667671287659664
Energy: -2.9814722301306524
Energy: -0.05595929290363802
Energy: -2.4568552111865314
Energy: -0.07357080739792692
Energy: -3.08002013062779
Energy: 0.24452723002070556
Energy: -2.9583852780413493
Energy: 0.24586116638979555
Energy: -2.622699850643242
Energy: 0.3190322366051785
Energy: -2.7794388296344272
Energy: 0.33933164358803686
Energy: -2.794617444248572
Energy: -1.9826435786171797e-06
Energy: -2.632414505374162
Energy: 0.04079389664356525
Energy: -0.9438845682441759
Energy: -0.8931324131768995
Energy: -2.5616791958223963
Energy: -1.045411835281316
Energy: -2.06848952277018
Energy: 0.12056986396188926
Energy: -0.7878697423732582
Energy: 0.1693490757349625
Energy: -3.1409047031929562
Energy: -2.565890363665296
Energy: -2.6733233120034714
Energy: -2.9973818729572956
Energy: -2.3885606275468017
Energy: -0.04828010690214746
Energy: -1.4386050627105382
Energy: 0.06955016167625817
Energy: -0.9958434404034808
Energy: 0.05711023130299034
Energy: -3.421163249451518
Energy: 0.13445009578046482
Energy: -3.0204402397767294
Energy: -0.11934273106419138
Energy: -0.8286582358143655
Energy: 0.07978779803709152
Energy: -2.477460664806832
Energy: -0.06767858217079079
Energy: -0.553026317886763
Energy: -0.14713669322318254
Energy: -0.5322381043016204
Energy: -1.646470874428312
Energy: -2.7730744243024232
Energy: -1.5913010829353702
Energy: -1.1690861792159937
Energy: 0.14112506486688645
Energy: -2.598635519008297
Energy: 0.20977933198428664
Energy: -0.7839836297691297
Energy: -0.7732732227566634
Energy: -2.8474529498239503
Energy: -0.9112825908030645
Energy: -1.9369049078429328
Energy: 0.06674433778582688
Energy: -2.9992105819852095
Energy: 0.0668950288723468
Energy: -3.0011241264499064
Energy: -0.5770918992375023
Energy: -2.3995634266400896
Energy: -0.7924243818900477

minimum gb energy = -3.421163249451518 eV
minimum distance =  2.27777859398637 Angstroms
sigma value = 9


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

Energy: -0.23688910523428763
Energy: 0.24428812161646157
Energy: -1.957251736332529
Energy: 0.11101501933555277
Energy: -0.39193468582350843
Energy: -0.13278625207742797
Energy: -2.2783654295049613
Energy: -1.6894985358653456
Energy: -0.08386262705714304
Energy: 0.3956518624000707
Energy: -1.4730554175542487
Energy: 0.39584601304131367
Energy: -0.11674324130575145
Energy: 0.1037685001988676
Energy: -0.3043281923329915
Energy: 0.13959524664809778
Energy: -2.0934302445341255
Energy: 0.3421802640638135
Energy: -1.2946800759930035
Energy: 0.4962759277691809
Energy: -0.8538619856955978
Energy: 0.37478672151891373
Energy: -0.14290029162814347
Energy: 0.3709322696383895
Energy: -0.08580063424125683
Energy: -0.22928162688967044
Energy: -0.24192260736012783
Energy: -0.3876053400703946
Energy: -1.1478033527366387
Energy: 0.39962759370570006
Energy: -0.0965607808942272
Energy: 0.3995992279839306
Energy: -0.07207872116909114
Energy: -1.064984504091399
Energy: -2.2709137184882318
Energy: 0.011049664004451017
Energy: -0.18598728136536938
Energy: 0.40481514369025906
Energy: -0.2655155512523926
Energy: 0.30340353680803384
Energy: -0.09951169724339726
Energy: 0.5779299397402979
Energy: -1.5049990401955649
Energy: 0.5243274717007904
Energy: -2.5201136256844077
Energy: -0.6698592904757829
Energy: -0.26453108283545157
Energy: -0.4222998501600696
Energy: -0.2838578812036291
Energy: 0.2334498910020998
Energy: -1.3351613333821986
Energy: 0.09463878428177784
Energy: -0.4550193085310657
Energy: -0.23413750283243226
Energy: -2.1791399659941346
Energy: -0.1675936161162583
Energy: 0.14562075643127959
Energy: 0.23847406146990463
Energy: -1.1986932073827294
Energy: 0.23846449074496184
Energy: -0.1489099152089931
Energy: -0.48129271825868364
Energy: -0.12911336989202168
Energy: -0.3313006711200459
Energy: -0.16965042508437206
Energy: 0.5227580790702321
Energy: -2.0813271995514273
Energy: 0.5883735790654854
Energy: -0.1892722100672585
Energy: 0.4278359733080478
Energy: -0.1414365869147943
Energy: 0.42657171210352907
Energy: -0.04515934979282098
Energy: -0.3183763333401289
Energy: -2.238780576365316
Energy: 0.14178954386413248
Energy: -1.2916692010952968
Energy: 0.37974921871861
Energy: -0.21758625635220197
Energy: 0.3491324989170163
Energy: -0.2511424019011174
Energy: -0.4060995467630409
Energy: -0.19515060801419248
Energy: -0.43730785981739323

minimum gb energy = -2.5201136256844077 eV
minimum distance =  2.28943335654078 Angstroms
sigma value = 25


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

Energy: 0.014706376035018362
Energy: 0.8365217766270929
Energy: -2.3728420291903722
Energy: 0.1298130051803933
Energy: 0.33059093124993183
Energy: 0.4132927529233705
Energy: 0.47668479691996035
Energy: 0.13726596351848766
Energy: 0.5996329799647617
Energy: 0.6797763075253029
Energy: 0.49231294845481544
Energy: 0.6868988606072258
Energy: 0.15930864374216117
Energy: 0.826230474681025
Energy: -0.5145503757127404
Energy: 0.4621233278464493
Energy: -0.28953340393096416
Energy: 0.5879024201680879
Energy: 0.11019914502857496
Energy: 0.33152802788776065
Energy: 0.5437069115429747
Energy: 0.6316369495228839
Energy: 0.5345513390259647
Energy: 0.6316512633669017
Energy: 0.37016427910970895
Energy: 0.4296799051084403
Energy: 0.47012846944974135
Energy: 0.386053231097708
Energy: -0.7385423269203472
Energy: 0.9583509830818422
Energy: 0.1427233441483426
Energy: -0.4298535985531778
Energy: 0.4632511952710876
Energy: 0.5541912357606551
Energy: 0.423201658596686
Energy: 0.5261256216807734
Energy: -0.30166862624063157
Energy: 0.5894937009716914
Energy: 0.549645754536163
Energy: 0.5302772227805274
Energy: 0.46979485881257493
Energy: -0.6022191245221166
Energy: -1.353570113824083
Energy: -0.7777635898253095
Energy: 0.47669039525261736
Energy: 0.2043963569521827
Energy: -0.5518031817250584
Energy: 0.12604985238545324
Energy: -1.2156457238587515
Energy: 0.38498048187580075
Energy: -1.155701584670983
Energy: 0.3848977778197757
Energy: 0.4711832477993467
Energy: -0.8277121349805694
Energy: 0.21291627405194646
Energy: -0.9384549647691787
Energy: 0.26548938557876867
Energy: -0.6478894344070251
Energy: 0.2124100777384609
Energy: -0.7272490939276318
Energy: 0.24020262945171106
Energy: 0.6351545734110637
Energy: 0.47512188648647413
Energy: 0.5035138819964138
Energy: 0.5045856384130496
Energy: 0.43361972404287
Energy: 0.0347606601227401
Energy: 0.4614932462350346

minimum gb energy = -2.3728420291903722 eV
minimum distance =  2.28367970011449 Angstroms
sigma value = 17


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

Energy: -0.9179037503748555
Energy: -1.9368928276865602
Energy: -1.8776255267294206
Energy: -1.736929076567261
Energy: -2.2333922011049347
Energy: -2.196535337358805
Energy: -1.739022428817937
Energy: -1.9136019857786148
Energy: -2.204685413704414
Energy: -1.2233078223455573
Energy: -1.5936631037135698
Energy: -1.9609930631896433
Energy: -2.6646218017592203
Energy: -1.583822146724417
Energy: -2.43816294253567
Energy: -1.1220733867500774
Energy: -0.09260475599858764
Energy: -0.6532125427840583
Energy: -1.8444113868719128
Energy: -1.0009538647738259
Energy: -1.8293910700142182
Energy: -0.9790203324444157
Energy: -1.4653566318926703
Energy: -1.0173093562338655
Energy: -1.5736107539882693
Energy: -2.0431162471898947
Energy: -1.9621329982043387
Energy: -2.27060622999793
Energy: -2.007126047093272
Energy: -2.0841576804665776
Energy: -1.716613193874217
Energy: -2.153621693451054
Energy: -2.0983868208987766
Energy: -1.929676299733195
Energy: -1.9103994560420183
Energy: -1.4384071247413188
Energy: -1.3035338560399645
Energy: -0.7488948297399558
Energy: -2.2015800217546277
Energy: -0.3767651443428404
Energy: -1.635397427575911
Energy: -2.4136994631704938
Energy: -2.0376848453277514
Energy: -1.8606008813477286
Energy: -2.4052374562867507
Energy: -2.4107757920361896
Energy: -2.224125130372705
Energy: -2.2606687735715516
Energy: -1.9609974543857516
Energy: -2.5153641881998436
Energy: -1.6711593395331592
Energy: -2.2028712130444146
Energy: -2.1533061052312075
Energy: -1.6497302061174788
Energy: -2.2311223264393756
Energy: -2.2572164887596675
Energy: -1.2593642576134578
Energy: -1.5193676667115017
Energy: -2.3197044026277247
Energy: -1.804811486162672
Energy: -1.720788175965046
Energy: -2.1292226784158474
Energy: -2.3935078730300066
Energy: -2.310241980141032
Energy: -2.183395665204907
Energy: -2.1742468392817593
Energy: -0.4043154751366764
Energy: -1.9499359865894577
Energy: -1.884352613261123
Energy: -1.8137476809886233
Energy: -2.752924297352729
Energy: -1.879127235539658
Energy: -1.1269502636263418
Energy: -1.561252730162851
Energy: -2.0066367397839606
Energy: -1.1160927823889815
Energy: -2.165436581190283
Energy: -2.008395132107844
Energy: -2.132606521728129
Energy: -1.169492532144053
Energy: -2.429689767857959
Energy: -1.8587446058769326
Energy: -1.785921247147364
Energy: -1.8559137999420854
Energy: -1.8778959735555771
Energy: -2.104866535965998
Energy: -0.5706964528511062
Energy: -1.6884502055051553
Energy: -2.4548522555579284
Energy: -1.9284739414270793
Energy: -2.282065697389556
Energy: -1.8173618865419607
Energy: -2.134475189615059
Energy: -1.1055072919204472
Energy: -2.015229804397008
Energy: -1.1233932811129415
Energy: -2.227374407626119
Energy: -2.3168546113464124
Energy: -1.8337239761207185
Energy: -2.2876343467759814
Energy: -1.5738280121494146
Energy: -2.325617341928667
Energy: -2.535319702753881
Energy: -2.3076937463337166
Energy: -2.215389934014316
Energy: -2.0385125383447606
Energy: -0.23805113787722573
Energy: -1.5459039149787381
Energy: -2.107457696992327
Energy: -1.7753304901686422
Energy: -2.303174932180782
Energy: -1.889646029037502
Energy: -0.6972871088311012
Energy: -0.5953613468523936
Energy: -1.6746866421260345
Energy: -2.194918113973179
Energy: -1.7416529268754153
Energy: -1.1866345722440774
Energy: -1.8307582416093648
Energy: -1.5284302705047763

minimum gb energy = -2.752924297352729 eV
minimum distance =  2.29989067589882 Angstroms
sigma value = 53


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

Energy: 0.8065316391812741
Energy: 0.7637545552785432
Energy: -2.203710227743111
Energy: 0.587350819449121
Energy: 0.5146845161178767
Energy: 1.0400147601188794
Energy: 1.0463275737073412
Energy: 1.0400147837944007
Energy: 0.8036965544267699
Energy: 0.9159291881512716
Energy: -2.1810311414699624
Energy: 0.9067880299129208
Energy: 0.8152645342831485
Energy: 0.8714301265149398
Energy: -2.2937444133997342
Energy: 0.8511439863817319
Energy: 0.540868702981057
Energy: 1.031887097628051
Energy: 1.0445373289109525
Energy: 1.0318571295167656
Energy: 0.8114928905384754
Energy: 0.6289277294410723
Energy: -2.126164371612906
Energy: 0.7896655425732698
Energy: 0.4330074360665168
Energy: 1.0400147363010182
Energy: -2.1450207489078315
Energy: 1.0400148746311435
Energy: 0.803690346621081
Energy: 0.6564029773773028
Energy: -0.7357207209192294
Energy: 0.8711725513936234
Energy: 0.8152645468112565
Energy: 0.8510605346123015
Energy: 0.7582409832063947
Energy: 0.7405735467153686
Energy: 0.15212949727333283
Energy: 1.0318849577047664
Energy: -2.1021714943725662
Energy: 1.0319016085361674
Energy: 0.7840823897654804
Energy: 0.7747030210342715
Energy: -2.5516287010037595
Energy: 0.7470000098647243
Energy: 0.46485746169173636
Energy: 1.040014931510918
Energy: 0.7857812370924608
Energy: 1.0400148585750957
Energy: 0.803743523538923
Energy: 0.5192064825923662
Energy: 0.46050533267583227
Energy: 0.7727588176941569

minimum gb energy = -2.5516287010037595 eV
minimum distance =  2.31258710969938 Angstroms
sigma value = 9


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

Energy: -0.7697659473758561
Energy: -0.43485968192674745
Energy: -1.8122890071633135
Energy: -0.4348891271978507
Energy: -0.9301706422405833
Energy: -1.081961903522592
Energy: -1.0142008972255294
Energy: -1.0819619067577106
Energy: -1.5667872668047127
Energy: -1.0225810423948023
Energy: -1.1979248094429893
Energy: -1.0226095524749699
Energy: -1.4839012388476756
Energy: -1.517416773814698
Energy: -2.6330426092720645
Energy: -1.5782921637573912
Energy: -2.29600233036161
Energy: -0.8975071044299912
Energy: -1.093641700260951
Energy: -0.8975070880320504
Energy: -1.2320645905560954
Energy: -1.3730638714012289
Energy: -1.5215427442736162
Energy: -1.2566309854021978
Energy: -1.2364944727460516
Energy: -1.0229042608182586
Energy: -1.1937644790131152
Energy: -0.9887060953177035
Energy: -1.6341429055481016
Energy: -0.8764238862480327
Energy: -1.2148845065805283
Energy: -0.8764522441719421
Energy: -1.3533352031340349
Energy: -1.0944519185551123
Energy: -1.0911042540322624
Energy: -1.1122420056539823
Energy: -1.6446762414641038
Energy: -1.1665877267378355
Energy: -1.1777909513236704
Energy: -1.6935473117310116
Energy: -1.3812642573533034
Energy: -1.0973068798767205
Energy: -1.2053732166548314
Energy: -0.9708023664732858
Energy: -0.7820317343374688
Energy: -0.8137706846573151
Energy: -1.1158479291826007
Energy: -0.8137794304847659
Energy: -1.5649846702778867
Energy: -1.657999289442298
Energy: -0.9377384886916599
Energy: -0.9434110435476332
Energy: -1.4970545534758442
Energy: -0.9735257066228141
Energy: -0.8614717755649354
Energy: -1.086441131709458
Energy: -1.3705185422710422
Energy: -0.7213399271681605
Energy: -1.5201649038122302
Energy: -0.7678818787773004
Energy: -0.5090058414439451
Energy: -0.7172926469638995
Energy: -0.5720392556998908
Energy: -0.7222513248012866
Energy: -1.2272339441857394
Energy: -0.6265646970181591
Energy: -1.491380674288765
Energy: -0.6265634509771814
Energy: -1.7278489198022589
Energy: -1.0894595684058495
Energy: -1.488229778036075
Energy: -1.0896480629280265
Energy: -1.4891431866741462
Energy: -1.4691532689426723
Energy: -1.503440654253037
Energy: -1.1485685511612778
Energy: -1.3560025219794953
Energy: -1.1831487834472763
Energy: -0.7928582094526635
Energy: -1.6559247040853493
Energy: -1.799978443453015
Energy: -0.8496005801123423
Energy: -1.4991798062020665
Energy: -0.9550498041046969
Energy: -1.4760527454610204
Energy: -0.8081495411611295
Energy: -0.9992627398805789
Energy: -0.8081501341332569
Energy: -1.7273933468635425
Energy: -0.9266582325245086
Energy: -1.3246489404113042
Energy: -0.9266584763347305
Energy: -1.022602229346838
Energy: -1.0442389984362987
Energy: -1.3174102283342377
Energy: -1.417632208601261
Energy: -0.9827628448699302
Energy: -0.9426891608206688
Energy: -0.6446814040216444
Energy: -0.9416517812042627
Energy: -1.5941572740500927
Energy: -1.2965912509902653
Energy: -1.373627417063492
Energy: -1.296855930164082
Energy: -1.5921134888384683
Energy: -0.8433693814065284
Energy: -1.179500815155061
Energy: -0.8435940080863013
Energy: -1.1010298471667461
Energy: -1.0692358024202093
Energy: -1.5322504466242115
Energy: -1.1476791275333575
Energy: -1.365812561261607
Energy: -1.9313135887925843
Energy: -1.733141005073003
Energy: -1.4572462364505145
Energy: -1.2374126643217653
Energy: -1.125994770889757
Energy: -0.45744592574357595
Energy: -1.2168261545065941
Energy: -1.8396225828131854
Energy: -1.523105460393394
Energy: -1.739982511511561
Energy: -1.3655056122453595
Energy: -1.6276315774523926
Energy: -0.8510830009243401
Energy: -1.374888338711976
Energy: -0.8510832622419489
Energy: -1.1800878247504714
Energy: -0.7583715695042904
Energy: -1.5396424467518615
Energy: -0.7583715369566884
Energy: -1.3381257993394
Energy: -1.3176512660495567
Energy: -1.4162292027005319
Energy: -0.8602144706675624
Energy: -2.058764390649552
Energy: -0.7810209223828957
Energy: -1.0178635065097856
Energy: -0.7810209131502694

minimum gb energy = -2.6330426092720645 eV
minimum distance =  2.30587824402014 Angstroms
sigma value = 73


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

Energy: -1.2058074251327355
Energy: -0.9037610583921836
Energy: -1.7234991655733616
Energy: -0.9328263910875144
Energy: -1.3284648386405398
Energy: -0.1920801077817417
Energy: -1.2910435374781304
Energy: -0.0434826955124061
Energy: -1.200766814542449
Energy: -1.0394645089205456
Energy: -1.036389473405833
Energy: -1.0035372678831804
Energy: -1.4773090201968881
Energy: 0.25825033351617405
Energy: -1.410182376333151
Energy: -0.2638409349533394
Energy: -1.4279136738157518
Energy: -1.4074487760014345
Energy: -0.7616827277178563
Energy: -1.2035184184929186
Energy: -1.2487381603567358
Energy: -0.7482110526955733
Energy: -1.2561479775018707
Energy: -0.7220200911827975
Energy: 0.4618538520358618
Energy: -1.1951972882327284
Energy: -1.4777043547953022
Energy: -1.3320703964593985
Energy: -1.4807991012043344
Energy: -1.1176540103373889
Energy: -0.8228042442850066
Energy: -1.2801721123194185
Energy: -1.1494502296850027
Energy: -1.4562892330852035
Energy: -1.6226732715010117
Energy: -1.3252484222012009
Energy: -1.3562696839674524
Energy: -1.3689787602541386
Energy: -1.4099772954332541
Energy: -1.4766315903906826
Energy: -1.246952754103236
Energy: -1.4542162225485746
Energy: -1.0800355193724849
Energy: -1.3482496934716302
Energy: -0.5420019104217678
Energy: 0.37777466237515733
Energy: -1.4736117767354275
Energy: 0.006781191459314906
Energy: -1.4605978794983094
Energy: -1.3613399922049214
Energy: -1.5604281140543186
Energy: -1.6287766068222012
Energy: -1.0474029259544504
Energy: -1.3146831081535164
Energy: -1.23223898640623
Energy: -1.4848138773589443
Energy: -0.7864966155507402
Energy: -0.36545176353297976
Energy: -0.8259499896961076
Energy: 0.09376307879823824
Energy: -1.0764113269923208
Energy: -1.2876785612687982
Energy: -1.33665005670923
Energy: -1.421936251393302
Energy: -1.5792553019514106
Energy: -0.8685585697990345
Energy: -1.3906579402121337
Energy: -0.9112393070621777
Energy: -1.5134828602642187
Energy: -1.3162682433483397
Energy: -0.5515383270313541
Energy: -1.5568329376663137
Energy: -1.5838510685871887
Energy: -0.9739522818087845
Energy: -1.3377923590483223
Energy: -1.0305756074371741
Energy: -1.6761793833785998
Energy: 0.12724133657883824
Energy: 0.30937108868542373
Energy: 0.19711417799918218
Energy: -1.4382421576400826
Energy: -0.7401425847076147
Energy: -1.213243286823042
Energy: -0.9054959917041238
Energy: -1.5103539320914847
Energy: -1.2005186108265256
Energy: -1.4435782841489961
Energy: -1.1369469697838877

minimum gb energy = -1.7234991655733616 eV
minimum distance =  2.27484618526978 Angstroms
sigma value = 7


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

Energy: -0.4063552037932956
Energy: -0.2679805964877643
Energy: -1.1735420778640542
Energy: -0.6623277322527966
Energy: -0.9467663652522126
Energy: -0.7995368913003421
Energy: -0.8887940192733543
Energy: -0.787321131753089
Energy: -2.100302068050122
Energy: -0.26368736323573894
Energy: -1.0642951800088685
Energy: -0.263686999717628
Energy: -1.6314593278024652
Energy: -0.6978483027571791
Energy: -0.6014818157331145
Energy: -0.6180627364265338
Energy: -1.9517515297642392
Energy: -0.7123219903000304
Energy: -0.6724395965475394
Energy: -0.8607280746666945
Energy: -0.8830327820156778
Energy: -1.2857590502225318
Energy: -0.9403525148422129
Energy: -0.9140017479712884
Energy: -0.2606889347473624
Energy: -0.6912245661328652
Energy: -1.5356921705879065
Energy: -0.691477276364111
Energy: -2.0917315791924556
Energy: -0.8866212628200504
Energy: -1.5886697582228775
Energy: -0.701656511658203
Energy: -1.115352705269117
Energy: -0.3455455091539718
Energy: -1.3341730777028533
Energy: -0.3453956586391663
Energy: -1.2118651587857627
Energy: -0.7253573444708616
Energy: -0.7060450641189959
Energy: -0.5956416394901082
Energy: -1.7994619563994316
Energy: -1.2454109488418286
Energy: -1.1225705419521494
Energy: -1.0484992172270142
Energy: -0.8922091371326814
Energy: -0.638724431465422
Energy: -1.1232784416337922
Energy: -0.6387244622224639
Energy: -0.6724900407963873
Energy: -0.3452715883949925
Energy: -1.7746532270621216
Energy: -0.3452940746741974
Energy: -1.4439714495428098
Energy: -0.902509908592329
Energy: -1.3187027402805103
Energy: -1.631353943626667
Energy: -2.036037804515303
Energy: -0.7815503237558841
Energy: -0.17161750176160462
Energy: -0.7815549081642152
Energy: -1.4150894103269416
Energy: -0.6549608820191779
Energy: -0.7432406614630613
Energy: -0.6549627653531477
Energy: -1.2189595721917748
Energy: -0.3265081103128673
Energy: -0.9755469611727584
Energy: -0.1790126834887844
Energy: -1.1532223325550626
Energy: -1.089439899649632
Energy: -1.334599279207132
Energy: -1.159758196109043
Energy: -0.9638824615959368
Energy: -0.48436178338682273
Energy: -1.313975271459495
Energy: -0.4506351974363789
Energy: -0.9385897183913804
Energy: -0.5709410797924608
Energy: -0.774056373446369
Energy: -0.5798726617076704
Energy: -1.8183465217658583
Energy: -0.7716925718641893
Energy: -1.6122764216165952
Energy: -0.522065934738265
Energy: -1.6263918893025084
Energy: -0.3303310301019374
Energy: -0.4279495449874274
Energy: -0.3303286621246687
Energy: -0.7155858140839577
Energy: -0.6868535386477814
Energy: -1.4813987612864221
Energy: -0.5731796907327814
Energy: -0.7019184640206814
Energy: -0.2827738282930888
Energy: -1.2821740481487751
Energy: -0.28277385156937973
Energy: -0.7174954600523814
Energy: -0.7405685446401588
Energy: -1.3127821008151281
Energy: -0.44937466025925454
Energy: -1.205620768939985
Energy: -0.3034794932209761
Energy: -1.445338512171144
Energy: -0.11171605832721192
Energy: -1.3060913109402144
Energy: -0.1197470675426028
Energy: -1.9913868059732187
Energy: -0.4370756674868981
Energy: -1.8108311662141041
Energy: -0.7938087396769139
Energy: -0.5450716476610165
Energy: -0.7267308081544172
Energy: -1.139172832952326
Energy: -0.5485805081832607
Energy: -1.3125990527660512
Energy: -0.5485800694229271
Energy: 0.025647422596363583
Energy: -0.5350030890406993
Energy: -1.6015706799907037
Energy: -0.5350031051456021
Energy: -1.1501161702015523
Energy: -0.4550862783294809
Energy: -1.2448100946400613
Energy: -0.45508736543247386

minimum gb energy = -2.100302068050122 eV
minimum distance =  2.31514414746441 Angstroms
sigma value = 29


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

Energy: 0.6239388746865806
Energy: 1.1763528813532103
Energy: 0.8691111362097892
Energy: 1.1763528813614879
Energy: 0.8502449260875606
Energy: 0.7465489318435538
Energy: 0.6212209076797679
Energy: 0.7333730798834077
Energy: 0.820539877175603
Energy: 0.8370585286226458
Energy: 0.8112932977758109
Energy: 0.8319751839956823
Energy: 0.6502260760420312
Energy: 0.9507083024899732
Energy: 0.6383206932903793
Energy: 0.954370137428555
Energy: 0.6368087986729022
Energy: 1.2115006196250415
Energy: 0.8373713938295685
Energy: 1.211500619624759
Energy: 0.8673791636220639
Energy: 0.6585803786142387
Energy: 0.8706978959451193
Energy: 0.6948594461738764
Energy: 0.8295897698926104
Energy: 1.205265276631006
Energy: 0.7007976778688135
Energy: 1.2052652764798752
Energy: 0.6196372036513893
Energy: 0.9231124304313267
Energy: 0.6624330532441511
Energy: 0.89152223589383
Energy: 0.8534759240161907
Energy: 0.7097517525944845
Energy: 0.8595344001798291
Energy: 0.6631509560628427

minimum gb energy = 0.6196372036513893 eV
minimum distance =  2.36566611570843 Angstroms
sigma value = 5


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

Energy: -0.35993642643290813
Energy: -0.6805982946738893
Energy: -1.5997499173293688
Energy: -0.680598294764122
Energy: -0.4398893692842009
Energy: -0.5662071032858005
Energy: -1.0210137567500424
Energy: -0.5662071021728139
Energy: -0.7930667658600253
Energy: -1.0693709006577379
Energy: -0.62685124279084
Energy: -1.1416706550244655
Energy: -1.2082195586288618
Energy: -0.669712674433294
Energy: -0.710340793656849
Energy: -0.6697031803090423
Energy: -0.7674676640576175
Energy: -0.3929501144841569
Energy: -0.519076767199878
Energy: -0.3929501153553865
Energy: -0.9156635863153332
Energy: -1.0549539041938947
Energy: -1.1220079855527083
Energy: -1.0549550484795485
Energy: -0.8455075394320049
Energy: -0.4297985196500219
Energy: -0.9526982481421075
Energy: -0.4297973571857032
Energy: -1.2860952910933408
Energy: -0.4447228453584364
Energy: -0.6693551236565041
Energy: -0.444722845359967
Energy: -0.6020128571805828
Energy: -0.5845321121958351
Energy: -1.0471321887470364
Energy: -0.5845321123411675
Energy: -0.7275422178486803
Energy: -0.7210167750299418
Energy: -1.3356401180478537
Energy: -0.721016774822622
Energy: -1.1249941573912234
Energy: -0.3871605888555189
Energy: -0.8842441514361713
Energy: -0.38716058587915986
Energy: -1.1711156683848232
Energy: -0.43255368502234254
Energy: -0.834322761727099
Energy: -0.43255368414109485
Energy: -0.9562638709668284
Energy: -0.960449377203547
Energy: -0.6215526646324386
Energy: -0.9604479400413682
Energy: -0.6642379356018318
Energy: -0.8147110994693647
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Energy: -0.8147111116219148
Energy: -0.2257389697219187
Energy: -0.7463594765779704
Energy: -0.8323407895743429
Energy: -0.7463856429794106
Energy: -0.6517478903204952
Energy: -0.8482772889890874
Energy: -1.2951868927927832
Energy: -0.8455852577516413
Energy: -0.24879156629926957
Energy: -0.7364690566784632
Energy: -0.9925393898127777
Energy: -0.7364690558163474
Energy: -0.9011322643171588
Energy: -0.7184858876352652
Energy: -0.9648881668162975
Energy: -0.7184858847476084
Energy: -0.7667501640747353
Energy: -0.2140232024810246
Energy: -1.0800510632769273
Energy: -0.21402320248178988
Energy: -0.8892780810843355
Energy: -0.5829253294845593
Energy: -0.8970294186760337
Energy: -0.6166305106965531
Energy: -1.2800649942533586
Energy: -0.9059079955259881
Energy: -0.6353381493692437
Energy: -0.9059079873442357
Energy: -0.755136049662093
Energy: -0.6596780189314474
Energy: -0.5297645295904234
Energy: -0.6596780189727722
Energy: -1.4098635974886184
Energy: -1.2238108981297424
Energy: -1.1175650027921125
Energy: -1.2238197496190377
Energy: -0.8394769367313039
Energy: -0.1212434806855223
Energy: -0.6927270045672081
Energy: -0.12124297864697038
Energy: -1.0126576046370406
Energy: -0.38074322022995255
Energy: -0.9620299282421952
Energy: -0.5185944432128734
Energy: -0.6161085132783364
Energy: -0.9983402529895828
Energy: -0.9585726937071741
Energy: -1.0518495945121917
Energy: -0.7661801616957484
Energy: -0.6159488880807048
Energy: -0.646548644195092
Energy: -0.6159489037144164
Energy: -1.5472367864394632
Energy: -0.5828199961672069
Energy: -0.6363498057305691
Energy: -0.5828208321102193
Energy: -0.9272633697092568
Energy: -0.3542540051472151
Energy: -0.008193064449542695
Energy: -0.354227120594213
Energy: -0.8155995939983082
Energy: -0.9985541039849767
Energy: -0.6192254902625194
Energy: -1.0863307225172039
Energy: -0.7302355429242554
Energy: -1.044924182677584
Energy: -1.0459087506263243
Energy: -1.1277912521128688
Energy: -0.2374205497737291
Energy: -0.7325593965179807
Energy: -0.9585187545367793
Energy: -0.7325593965172154
Energy: -0.6596064704386344
Energy: -0.4275123347713986
Energy: -1.3928993034893558
Energy: -0.4275123380866349

minimum gb energy = -1.5997499173293688 eV
minimum distance =  2.30953862796756 Angstroms
sigma value = 1


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

Energy: -0.18811577402674315
Energy: -0.36504317643085915
Energy: -0.823928450367723
Energy: -0.703743012105139
Energy: 0.36978291845924754
Energy: -1.0056240948538833
Energy: -0.07761219679766171
Energy: -1.0453297113767057
Energy: -1.4858530384136834
Energy: -0.3332689879656792
Energy: -1.0399081594920128
Energy: -0.12456457679044922
Energy: -0.9370797554355371
Energy: -0.8709996698948544
Energy: -0.12003651162206835
Energy: -0.5148213072675799
Energy: -1.2257930568228106
Energy: -0.07625346265540356
Energy: -0.4469113190657878
Energy: -0.25016707956650264
Energy: -0.9543569187606299
Energy: -1.0959857667457038
Energy: -0.10183131740536586
Energy: -0.9558937488693519
Energy: -1.3532563571099268
Energy: -0.01798490789763065
Energy: -1.2715035315168617
Energy: -0.018000010815157296
Energy: -1.0417184324651048
Energy: -1.230954626348512
Energy: -1.2838210858468453
Energy: -0.7787445942513437
Energy: -1.0947475263180866
Energy: 0.395508116811854
Energy: -0.5902636920586646
Energy: 0.4026300754659233
Energy: -1.3457443039230583
Energy: 0.36908687111038957
Energy: -1.0768144282926095
Energy: 0.4133783626472392
Energy: -0.8908236168470022
Energy: -0.7428185123217632
Energy: -1.4776423684487439
Energy: -0.7024076949090537
Energy: -1.0455331432850938
Energy: 0.10146718856592846
Energy: -1.147928612806285
Energy: 0.10146717571551714
Energy: -1.2339132960411545
Energy: -0.8808966140454185
Energy: -0.12207463617484725
Energy: -1.0547712865487626
Energy: -0.91503557284988
Energy: -0.21823268845585406
Energy: -1.207181087109631
Energy: 0.06178983323097998
Energy: -0.8589947832142892
Energy: -0.15605239111278113
Energy: -0.6675852127516703
Energy: -0.11531054525419272
Energy: -1.3764770549979806
Energy: -0.6422183772367059
Energy: -1.457281593032587
Energy: -0.45315082326921685
Energy: 0.5086226583818555
Energy: -0.8767873766468918
Energy: -0.17754133816420384
Energy: -1.0294316470048135
Energy: -0.5505407291339144
Energy: -0.5682192808221534
Energy: -1.7772793619084224
Energy: -1.1565391106165714
Energy: -0.1040993963000299
Energy: -0.8309203670718189
Energy: -0.07757557610986324
Energy: -1.1672379322410447
Energy: -1.3843070398029895
Energy: -0.6433109543885549
Energy: -1.1210931444692507
Energy: -1.0293104717026362
Energy: -0.9391439083451626
Energy: -0.38146358716380585
Energy: -0.000272402889735694
Energy: -0.06873768724092251
Energy: -0.9305079978710701
Energy: 0.0007884545401876496
Energy: -0.8088462559483165
Energy: -0.05924508565764544
Energy: -1.3500638690473135
Energy: -0.9182730924507351
Energy: -0.10227032273158149
Energy: -0.974391427514909
Energy: -0.8320628764164555
Energy: -0.01799619849855313
Energy: -1.1901688826309453
Energy: -0.01800091092043183

minimum gb energy = -1.7772793619084224 eV
minimum distance =  2.33352835022544 Angstroms
sigma value = 17


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

Energy: -0.8937362199120136
Energy: -0.7653778765994894
Energy: -2.1829262794587847
Energy: -0.7653778766014513
Energy: -0.8494299015349721
Energy: -0.9427940272244756
Energy: -1.2941035257208549
Energy: -0.9427940272198975
Energy: -1.047696612441921
Energy: -0.9180824231003256
Energy: -1.3415672972398878
Energy: -0.9180824231035957
Energy: -1.4290882912072451
Energy: -1.061054713324043
Energy: -1.397167120235317
Energy: -1.0610547133305832
Energy: -1.407770089140482
Energy: -0.8293965140915885
Energy: -0.8187376673416906
Energy: -0.8293964008570947
Energy: -1.6759825667675274
Energy: -1.1837847290282484
Energy: -1.101639176360697
Energy: -1.1706400737590548
Energy: -1.0087442028806155
Energy: -0.9673512641708649
Energy: -0.935203800911997
Energy: -0.9673512641721729
Energy: -1.4675919340619483
Energy: -0.9920686002457155
Energy: -1.4418237658258843
Energy: -0.9920686002378675
Energy: -0.9070405906659813
Energy: -0.7035221710232462
Energy: -1.272374680022784
Energy: -0.7035221710049342
Energy: -0.9081045339409729
Energy: -0.6265367307816346
Energy: -0.9563459224937227
Energy: -0.6265367308561314
Energy: -1.3773659126277142
Energy: -1.28828965507297
Energy: -1.2374046820085336
Energy: -1.2883063049617767
Energy: -1.100409789260139
Energy: -0.9578785307140715
Energy: -1.5144806837254223
Energy: -0.9578785307323836
Energy: -1.6714657973829008
Energy: -0.8259772062464101
Energy: -1.3176333889350857
Energy: -0.8259772062405241
Energy: -1.5755486401451322
Energy: -0.7719612958005526
Energy: -0.7523536838460919
Energy: -0.771961295793418
Energy: -1.1517881400618957
Energy: -0.9061580541448624
Energy: -0.7542582034472598
Energy: -0.9061580541670984
Energy: -0.9787449568248314
Energy: -1.1446012131414338
Energy: -0.911690588444147
Energy: -1.1446012119045985
Energy: -0.9187286846230951
Energy: -0.930850146235965
Energy: -1.3205619676088591
Energy: -0.930850146241851
Energy: -1.3863012148082612
Energy: -0.7509912156163155
Energy: -1.5399500865196722
Energy: -0.7509912156143537
Energy: -0.8019281231831282
Energy: -0.9723416488536758
Energy: -1.2899382886151762
Energy: -0.9723416488974345
Energy: -1.0933313944018708
Energy: -0.9048895542187029
Energy: -1.3939213339639174
Energy: -0.9048895542167408
Energy: -0.7674768980776204
Energy: -0.9686733999846059
Energy: -1.3361131505390502
Energy: -0.9686734013901142
Energy: -1.32286649467064
Energy: -0.788897088031718
Energy: -1.4030113889819602
Energy: -0.7888970372926344
Energy: -1.4890734303588127
Energy: -1.1141736302334986
Energy: -1.1424120089448067
Energy: -1.114175069976873
Energy: -1.37751511099137
Energy: -0.7115521609477128
Energy: -0.34058243262101456
Energy: -0.7115521610333869
Energy: -1.4503949526549282
Energy: -0.7675229178351674
Energy: -1.7569694843759447
Energy: -0.7675229178390914
Energy: -1.3757544311299146
Energy: -0.7683345714572937
Energy: -1.2377105395568084
Energy: -0.7683345714723359
Energy: -0.6898677186147407
Energy: -1.0793069845719134
Energy: -0.9836927104800492
Energy: -1.0793069843901604
Energy: -0.8001868645878456
Energy: -0.9635540261088977
Energy: -1.138650068334276
Energy: -0.9635540261141298
Energy: -0.7775403303935596
Energy: -0.7721157577608746
Energy: -1.4486941285517239
Energy: -0.7721157577595666
Energy: -1.3103493222178026
Energy: -0.8215065025683898
Energy: -1.2901046071142337
Energy: -0.8215065025755837
Energy: -1.4281683887075578
Energy: -0.767309746321129
Energy: -1.2099846755214043
Energy: -0.767309746322437
Energy: -1.4861628376542138
Energy: -1.1840311513335995
Energy: -1.311443159473934
Energy: -1.1840311513649917
Energy: -1.02600885702869
Energy: -0.8177835234086231
Energy: -1.0042119642880478
Energy: -0.8177835234118931
Energy: -1.3009004733983538
Energy: -0.713560016906042
Energy: -1.22033817390434
Energy: -0.7135600168968861
Energy: -1.4036938317918588
Energy: -0.6569322019490288
Energy: -1.2572444435474706
Energy: -0.6569322017953979
Energy: -0.9413440741597001
Energy: -0.9945481664576389
Energy: -1.3908727140138333
Energy: -0.9945481664517528
Energy: -1.1120638546868526
Energy: -0.9018134195538035
Energy: -1.6774266076566282
Energy: -0.9018123845914966
Energy: -0.8965445920456137
Energy: -0.7920125509906677
Energy: -1.4336662857468017
Energy: -0.7920125509553515

minimum gb energy = -2.1829262794587847 eV
minimum distance =  2.31299104047618 Angstroms
sigma value = 89


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

Energy: -0.9215695702214107
Energy: -0.8232477032065937
Energy: -2.0968138350087577
Energy: -1.0163555027822548
Energy: -0.6157893374892828
Energy: -0.10373226001320292
Energy: -0.4788451094838621
Energy: -0.10398974509297704
Energy: 0.5519601972727314
Energy: 0.2773510096446656
Energy: -1.1782376826674315
Energy: 0.27356803580591804
Energy: -1.0271806221977537
Energy: -0.02931828920114774
Energy: -0.5128569436899266
Energy: -0.029337823854235025
Energy: -0.9758608654669986
Energy: -0.26032107165569596
Energy: -1.111542013078289
Energy: -0.3800390284879271
Energy: -0.6984634429883634
Energy: -0.6991494494945675
Energy: -0.40918547827125523
Energy: -0.5977735326138228
Energy: -0.46549596093380785
Energy: 0.23981224670058812
Energy: -0.63145522811033
Energy: 0.2839881556279383
Energy: -1.3002102517436083
Energy: 0.4463699312195244
Energy: -0.6849181713672932
Energy: 0.5903341631139628
Energy: -0.3924723980135696
Energy: -0.5313069819880256
Energy: -1.0775188373653093
Energy: -0.3450786591705244
Energy: -0.10583862566288345
Energy: 0.8007438505690524
Energy: -0.48687118989622863
Energy: 0.8883631320616517
Energy: 0.521688200765333
Energy: -0.09358968191757425
Energy: -0.42791937725697954
Energy: -0.09361944467138217
Energy: -0.5301971861839185
Energy: 0.2529597905563493
Energy: -0.3955486712577628
Energy: 0.2529607580095927
Energy: -0.6034948766339482
Energy: -0.9741432277951352
Energy: -0.9807573344123012
Energy: -1.0772995249864563
Energy: -0.5747174473605322
Energy: -0.4065316228885728
Energy: -0.599896008559908
Energy: -0.4065307751716162
Energy: -1.3193105090704829
Energy: -1.0593238780622751
Energy: -0.6602574640519061
Energy: -1.1642071870711441

minimum gb energy = -2.0968138350087577 eV
minimum distance =  2.34806446725592 Angstroms
sigma value = 13


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

Energy: -0.5694408360364601
Energy: -0.7155048922851021
Energy: -2.0021761689360305
Energy: -0.7155424577360648
Energy: -0.41159120318060355
Energy: -0.4353672062446968
Energy: -1.1999046491124914
Energy: -0.4353672062260489
Energy: -0.7033842976978053
Energy: -0.7381391682974046
Energy: -1.27080660782182
Energy: -0.7381391683160523
Energy: -0.8923546807313285
Energy: -0.7710148158769597
Energy: -1.028105597976705
Energy: -0.771014804440094
Energy: -1.152055999499476
Energy: -0.9950967791125219
Energy: -0.8947095647244528
Energy: -1.1500814389898262
Energy: -1.2078958130749649
Energy: -0.6587591706953473
Energy: -0.7495699663859648
Energy: -0.6587591707233192
Energy: -1.074775334080721
Energy: -0.4121343236346105
Energy: -0.864383215814462
Energy: -0.41213432362743824
Energy: -1.3883825847826627
Energy: -0.5213549396535868
Energy: -0.8864892148859139
Energy: -0.5213549380032433
Energy: -0.8782788610021177
Energy: -0.5896694956179483
Energy: -0.8770582826741655
Energy: -0.5896694952587471
Energy: -0.9616965328914269
Energy: -0.20930568902966845
Energy: -1.2731764777330377
Energy: -0.20930568903253738
Energy: -0.8460386093718818
Energy: -0.6021888807315725
Energy: -1.1021061841548652
Energy: -0.602188880730138
Energy: -0.562829057869397
Energy: -0.44842947542687683
Energy: -1.0871617785068706
Energy: -0.44842947542902856
Energy: -0.8164066166377335
Energy: -0.9539561852301532
Energy: -1.3307776865542031
Energy: -0.9539561852344566
Energy: -1.135146000884522
Energy: -0.5327526831828423
Energy: -1.032014606610831
Energy: -0.5327526831799734
Energy: -1.1396195254738557
Energy: -1.2218309873049835
Energy: -1.289344565906978
Energy: -1.2238619585881034
Energy: -1.0050268496795682
Energy: -0.537624020366254
Energy: -1.2503634828816772
Energy: -0.5376240203547784
Energy: -1.381418511269317
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Energy: -1.029450802524238
Energy: -0.7578087571094341
Energy: -0.9877997850766259
Energy: -0.5268214649608086
Energy: -0.7580425582928298
Energy: -0.5268214649615258
Energy: -0.9782578247840277
Energy: -0.5086291711000117
Energy: -0.7389955957361319
Energy: -0.5086291711810585
Energy: -0.9909059917380664
Energy: -0.6502096408161995
Energy: -0.7491561600375363
Energy: -0.6502096408384338
Energy: -1.170314250016768
Energy: -0.5912146651170811
Energy: -0.9244169220253334
Energy: -0.5912146649686799
Energy: -1.0113588065794792
Energy: -0.8045894855591559
Energy: -0.9866884861017542
Energy: -0.804589485559873
Energy: -0.7424694347455899
Energy: -0.5155769849183818
Energy: -0.7784261407272246
Energy: -0.5155769849140786
Energy: -0.9664735647766254
Energy: -0.9867956594238106
Energy: -1.5202943165639304
Energy: -0.9867956612920614
Energy: -0.9910960982805692
Energy: -0.5370411003151303
Energy: -1.0778744931282624
Energy: -0.5370411004075876
Energy: -0.5793618277092151
Energy: -0.5504422838294589
Energy: -1.3970730134407785
Energy: -0.5504422837118985
Energy: -0.8305067534757183
Energy: -0.4544576656929757
Energy: -0.6491919322989542
Energy: -0.45445766565281087
Energy: -0.6872930602835347
Energy: -0.7193668974522182
Energy: -1.1999113270393318
Energy: -0.7193665807176426
Energy: -1.289082834490798
Energy: -0.2758499231234378
Energy: -1.0619860761442108
Energy: -0.27584992311267936
Energy: -1.0748296290852861
Energy: -0.6718070305945253
Energy: -0.7330840699027614
Energy: -0.6718070302833784
Energy: -1.4425142572986893
Energy: -0.4842536494252786
Energy: -1.003022876775675
Energy: -0.484253649446013
Energy: -1.3988269566365439
Energy: -0.7208047170987408
Energy: -0.6110664267133465
Energy: -0.7208047194058051
Energy: -1.0851736105651608
Energy: -0.8575254179519592
Energy: -0.9812669781913433
Energy: -0.85752541812116
Energy: -1.0633803774524457
Energy: -0.8979055554979333
Energy: -0.9175102112836255
Energy: -0.8979053159824956
Energy: -0.7736144974743021
Energy: -0.6653382767617272
Energy: -0.9992253564230832
Energy: -0.6653382769043905

minimum gb energy = -2.0021761689360305 eV
minimum distance =  2.34189685810421 Angstroms
sigma value = 37


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

Energy: -0.3464583842243412
Energy: -0.7924144484023651
Energy: -0.37665441834524094
Energy: -0.8725891227250252
Energy: -0.08077644165999999
Energy: -0.20112888427154188
Energy: -0.8067843551276384
Energy: -0.20112888654720165
Energy: -0.39983547290081234
Energy: 0.94209710252447
Energy: -0.5388630495494929
Energy: 0.9420968655402123
Energy: -1.0451803814575953
Energy: -0.3170186579976425
Energy: -0.7192736057357176
Energy: -0.3170187712625323
Energy: -0.5893928096602289
Energy: -0.19361491212132192
Energy: -0.6030133515525739
Energy: -0.1936149123815768
Energy: -0.45761413991869826
Energy: -0.2952169605273075
Energy: -1.134228408278771
Energy: -0.29521696878134174
Energy: -0.47489032305828466
Energy: -0.019321233908021006
Energy: -0.3297746314664871
Energy: 0.015960529010987327
Energy: -0.6567707444651757
Energy: -0.28188828861010096
Energy: -0.7652642306682174
Energy: -0.2819783398613467
Energy: -0.9390789077149442
Energy: -0.3013475921384277
Energy: -0.3335478148943316
Energy: -0.3013873738585279
Energy: -1.049147154265626
Energy: 0.2600200334050696
Energy: -1.0214022000746088
Energy: 0.2600765528740254
Energy: -0.5601342232236871
Energy: 0.4899106682253393
Energy: -0.909603821080439
Energy: 0.48991067544699174
Energy: -0.13301096114574512
Energy: -0.46943243332064316
Energy: -0.8011473386087085
Energy: -0.37948806780616157
Energy: -0.9391994186415208
Energy: -0.1081186743671928
Energy: -0.6017075718015762
Energy: -0.8433793060861212
Energy: -0.5226522709394543
Energy: 0.41403486693488495
Energy: -0.7902902830746279
Energy: 0.414034861231545
Energy: -0.07996643666730734
Energy: -0.019268413967972034
Energy: -0.7378954175290132
Energy: -0.01926841503117494
Energy: -0.4096298950721469
Energy: -0.4835355119008875
Energy: -0.6681716772849466
Energy: -0.6022736375483672
Energy: -0.6078569251088117
Energy: -0.25970949264323334
Energy: -0.6673715107963274
Energy: -0.1484580273343218
Energy: -0.9976692870763568
Energy: -0.10505818715612325
Energy: -0.6631154130367487
Energy: -0.10506165726656151
Energy: -0.6187973858918315
Energy: -0.3275805251135518
Energy: -0.8000500555600087
Energy: -0.24270039796091414
Energy: -0.6950416356859521
Energy: -0.39790871160788077
Energy: -0.9120342846635109
Energy: -0.3400220207383405

minimum gb energy = -1.134228408278771 eV
minimum distance =  2.36340004706632 Angstroms
sigma value = 25


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

Energy: -0.42866726262140814
Energy: -0.9432055474659212
Energy: -0.9003234391671613
Energy: -0.7971076362392228
Energy: 0.08906098587663244
Energy: -0.7553548778458183
Energy: -1.3346837110542062
Energy: -0.7546079345098946
Energy: -0.6149466595021233
Energy: -1.0854262284664922
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Energy: -1.241500697249078
Energy: -0.9804268355219032
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Energy: -0.5892432338223927
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Energy: -0.2500166565118006
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Energy: -0.8935852002801279
Energy: -0.9547871924690415
Energy: -0.9522842909372715
Energy: -0.6273550851660825
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Energy: -1.0999483612729513
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Energy: -1.3577292119641224
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Energy: -0.17281152122018847
Energy: -0.866380960952153
Energy: -0.1727992336350555
Energy: -0.3812221668538785
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Energy: -0.11529605528353443
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Energy: -1.071571866214001
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Energy: -0.44757146871166936
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Energy: -0.6579378941352622
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Energy: -0.9786828324315797
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Energy: -1.1074334675574558
Energy: -0.01909183999632278
Energy: -0.6965739356897171
Energy: -0.23946515412968206
Energy: -0.7851665838514813
Energy: -0.23946718200940592
Energy: -1.037419647915444
Energy: -0.7143852035587268
Energy: -0.7290053333624287
Energy: 0.11320397337189246
Energy: -0.6999209055198358
Energy: -0.46946136307788244
Energy: -1.236736910041482
Energy: -0.024203677895403893
Energy: -1.5546482921614693
Energy: 0.03576753858210478
Energy: -0.7205931491620459
Energy: 0.03597112932701744

minimum gb energy = -1.5546482921614693 eV
minimum distance =  2.3298491761115 Angstroms
sigma value = 41


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

Energy: -0.36937149359729143
Energy: -0.8655664531244157
Energy: -1.4973752643577023
Energy: -0.8655664531441649
Energy: -0.06107723366286747
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Energy: -0.4777354464909668
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Energy: -1.3598930080474518
Energy: -0.34759637527101045
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Energy: -1.357323046838211
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Energy: -1.2485808222143986
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Energy: -1.287701390470931
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Energy: -1.2964693996231997
Energy: -0.41535818673193625
Energy: -1.1688240526725118
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Energy: -1.4867665870466982
Energy: -0.26990303058559423
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Energy: -1.444159349104937
Energy: -0.4741373113994726
Energy: -0.9276732306361002
Energy: -0.47413731094305156

minimum gb energy = -1.6072052599538518 eV
minimum distance =  2.32523286434922 Angstroms
sigma value = 15


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

Energy: -0.6359305822100133
Energy: -0.770883924141685
Energy: -2.086119506249176
Energy: -0.7708839241490465
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Energy: -1.501068868908549
Energy: -1.4533273078727549
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Energy: -1.1417985609740227
Energy: -1.4794342215080194
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Energy: -1.6180142682929786
Energy: -1.1010944071356235
Energy: -1.4092904141728788
Energy: -1.1010944071289315
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Energy: -1.3771571796900068
Energy: -1.4740986167227026
Energy: -0.896458374751259
Energy: -1.0280944944031172
Energy: -0.8964583747405516

minimum gb energy = -2.3895779022405517 eV
minimum distance =  2.32215771822409 Angstroms
sigma value = 85


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

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Energy: -0.16043925212798818
Energy: -0.023512767318743043
Energy: -0.21945563610940028
Energy: 0.0383263274783927
Energy: -0.2577342987253095
Energy: 0.03832632748129474
Energy: -0.5864854901167165
Energy: 0.34389737647618274
Energy: -0.20825191090588932
Energy: 0.34389737647618274
Energy: -0.21591016329177262
Energy: -0.030958790930305725
Energy: -0.053226046625218085
Energy: -0.030958790625142334
Energy: -0.8578649258246882
Energy: 0.00042611237696794647
Energy: 0.1595217374970205
Energy: 0.00042610940543053483
Energy: -0.16522105800794876
Energy: 0.04474854093766127
Energy: 0.2928528799425232
Energy: 0.04474854093650045

minimum gb energy = -1.0149921696476958 eV
minimum distance =  2.32515270827453 Angstroms
sigma value = 113


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

Energy: 0.01835998687037638
Energy: 0.019149564845372835
Energy: -1.7963599984748595
Energy: 0.019149564844926643
Energy: 0.7220798725303205
Energy: -4.379780570495621
Energy: -4.3799966000550485
Energy: -4.379780570495621
Energy: 0.018359986870822572
Energy: 0.019149564844926643
Energy: -1.7555317972696876
Energy: 0.019149564845819023
Energy: 0.7220798725281392
Energy: -4.379780570495621
Energy: -4.379996600054157
Energy: -4.379780570495621
Energy: 0.018359986870822572
Energy: 0.019149564845819023
Energy: -1.8368419747850135
Energy: 0.019149564845372835
Energy: 0.7220798725268501
Energy: -4.379780570495621
Energy: -4.3799966000550485
Energy: -4.379780570495621

minimum gb energy = -4.3799966000550485 eV
minimum distance =  2.46104608547328 Angstroms
sigma value = 1