Model name: model_name=SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Mo
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.653443209826946
cohesive_energy=8.386661348827927
mass=95.95
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=90.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[8.25407756127486e-19, 9.2202060933432e-19, 9.64849995114408e-19, 1.007253201909852e-18, 1.0455083733998699e-18, 1.0748057753291939e-18, 1.09432669543785e-18, 1.1066394228701399e-18, 1.1171769385919579e-18, 1.1297139707530079e-18, 1.145495410597908e-18, 1.164410707938912e-18, 1.185644354869314e-18, 1.2081068712779939e-18, 1.2307183901136359e-18, 1.2525496489285199e-18, 1.2728716573541759e-18, 1.2911380731584099e-18, 1.3069659761256958e-18, 1.320102222347862e-18, 1.330388196338142e-18, 1.337740584911568e-18, 1.3421337532419957e-18, 1.3435853252723998e-18, 1.342002374758008e-18, 1.3368641942927698e-18, 1.327550741519328e-18, 1.3133634674252579e-18, 1.293490068457122e-18, 1.2669580233980818e-18, 1.23256249541937e-18, 1.188805449368196e-18, 1.133813940759414e-18, 1.065290448299868e-18, 9.80697124201302e-19, 8.776595426921279e-19, 7.542598983414479e-19, 6.0927573037752e-19, 4.416720326947799e-19, 2.48951011920822e-19, 2.49540612922134e-20, -2.4227313971031e-19, -5.7192899303898e-19, -9.89017227461664e-19, -1.52616937448304e-18, -2.2335143366277e-18, -3.18134601153576e-18, -4.48676748938628e-18, -6.37993144365336e-18, -9.2731580310969e-18, -1.3805331206290739e-17, -2.13006179137032e-17, -3.52491676893072e-17, -6.57015787540818e-17]
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.030016301762087718
Energy: 0.030250058970636057
Energy: 5.989124815385781
Energy: 3.4678235294791224
Energy: 0.030250058971735546
Energy: 0.922481296452951
Energy: 3.4464371075945808
Energy: 0.922481296452951
Energy: 5.989124817074272
Energy: 3.4464371075866254
Energy: 3.853524170894797
Energy: 3.446437107582098
Energy: 3.467823529478023
Energy: 0.922481296452951
Energy: 3.4464371075957447
Energy: 0.922481296452951

minimum gb energy = 0.030016301762087718 eV
minimum distance =  2.25962761896433 Angstroms
sigma value = 1


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

Energy: 6.676540919813025
Energy: 3.6275002140443666
Energy: 3.3953772785121212
Energy: 3.3952530501380567
Energy: 5.559911406910955
Energy: 3.394456255427302
Energy: 3.3964573390301385
Energy: 3.3944562554258892
Energy: 6.09276350868092
Energy: 3.3962389180401096
Energy: 3.3934862672660633
Energy: 3.3962389180457575
Energy: 5.84376250895156
Energy: 3.3968893146100294
Energy: 3.3955379416430205
Energy: 3.3968893146057932
Energy: 5.281179452214334
Energy: 3.396416352183248
Energy: 4.981337329035858
Energy: 3.3964163521874835
Energy: 5.84268714733618
Energy: 3.3942614745144306
Energy: 4.255511991527398
Energy: 3.3942614745130184
Energy: 5.320991315453448
Energy: 3.393779416002617
Energy: 4.327230287333859
Energy: 3.393779416002617
Energy: 5.321228827238935
Energy: 3.393635489033103
Energy: 4.2492225519883915
Energy: 3.393635489033103
Energy: 4.792673054344224
Energy: 3.6524976109162948
Energy: 4.253933119013182
Energy: 3.6524976109148826
Energy: 5.331333384079508
Energy: 3.682678071738092
Energy: 5.320114225157794
Energy: 3.6826780717409155
Energy: 5.2622893767525385
Energy: 3.652699048376312
Energy: 5.056254272049744
Energy: 3.6526990483749002
Energy: 4.258860717346765
Energy: 3.3954591686752096
Energy: 5.324030223106118
Energy: 3.3954591686794453
Energy: 4.32155020423467
Energy: 3.394267744001122
Energy: 5.324275539887008
Energy: 3.3942677439982982
Energy: 4.246020947561745
Energy: 3.394009173304264
Energy: 5.830640182603
Energy: 3.394009173304264
Energy: 4.25521173869431
Energy: 3.3956983029887287
Energy: 5.529828593108641
Energy: 3.395698302987316
Energy: 3.3975260796748037
Energy: 3.399708969867927
Energy: 6.069412570472117
Energy: 3.399708969867927
Energy: 3.394546873928079
Energy: 3.3967007386457713
Energy: 6.0885160756943
Energy: 3.3967007386528314
Energy: 3.3945848351673433
Energy: 3.3943287514125102
Energy: 5.8769232205800614
Energy: 3.394328751408275
Energy: 3.396540647498668
Energy: 3.3973401142656487
Energy: 5.780939871967546
Energy: 3.3973401142656487
Energy: 3.673036416051928
Energy: 3.394892213200598
Energy: 6.064500102436053
Energy: 3.3948922132034216
Energy: 3.747528267660656
Energy: 3.395434111551367
Energy: 6.1044097885353645
Energy: 3.3954341115499553
Energy: 3.747536096768792
Energy: 3.394747462983284
Energy: 5.824571301245045
Energy: 3.3947474629861083
Energy: 3.672254280744121
Energy: 3.3951330557645916
Energy: 5.30476820946357
Energy: 3.3951330557660033
Energy: 4.813124582828396
Energy: 3.3959115577465435
Energy: 5.828826728188385
Energy: 3.3959115577493675
Energy: 4.82131793647
Energy: 3.395042710527739
Energy: 5.822642905644924
Energy: 3.3950427105263263
Energy: 4.8149676393058645
Energy: 3.6885349647815646
Energy: 4.817391770246741
Energy: 3.6885349647759176
Energy: 4.817649816798419
Energy: 3.3957864340449793
Energy: 4.815299907247681
Energy: 3.3957864340379196
Energy: 5.821965240532454
Energy: 3.395897814639444
Energy: 4.8182665105314575
Energy: 3.395897814639444
Energy: 5.5666770415236595
Energy: 3.3943323459570927
Energy: 4.813335457198027
Energy: 3.3943323459570927
Energy: 5.5524602683626245
Energy: 3.460012989675067
Energy: 3.6720125814010682
Energy: 3.460012989676479
Energy: 5.820854821175369
Energy: 3.395931284584093
Energy: 3.749596400259695
Energy: 3.395931284582681
Energy: 6.100247656314843
Energy: 3.3962332589714195
Energy: 3.6768811106433663
Energy: 3.396233258975655
Energy: 6.045611647330301
Energy: 3.396268007180177
Energy: 3.6734603028799118
Energy: 3.3962680071731177

minimum gb energy = 3.3934862672660633 eV
minimum distance =  2.18405403999649 Angstroms
sigma value = 1


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

Energy: 7.530328347120568
Energy: 3.544655386758275
Energy: 3.494739846733339
Energy: 3.490840893621629
Energy: 5.835603410453054
Energy: 3.4930749965713495
Energy: 3.49180318711581
Energy: 3.4930749965697396
Energy: 5.903109604818245
Energy: 3.494016644872831
Energy: 3.4911384220702075
Energy: 3.4940166448744407
Energy: 5.900941982029309
Energy: 3.4933618261425843
Energy: 3.4931924386766364
Energy: 3.4933618261425843
Energy: 5.279101178461477
Energy: 3.4972841930917604
Energy: 3.6659411034032487
Energy: 3.49728419309337
Energy: 5.900879705861083
Energy: 3.4944990068685966
Energy: 4.134516261865613
Energy: 3.494499006870207
Energy: 5.337239731353104
Energy: 3.4913865416500616
Energy: 4.204034059801465
Energy: 3.491386541658111
Energy: 5.347194234110423
Energy: 3.495353279705005
Energy: 4.215928350203922
Energy: 3.4953532797033957
Energy: 5.341585549637489
Energy: 3.7619016565297403
Energy: 4.99695982600165
Energy: 3.76190165653135
Energy: 5.344846983119235
Energy: 3.8518113667335374
Energy: 5.333918874303124
Energy: 3.8518113667351472
Energy: 4.992171319303578
Energy: 3.7632542187662863
Energy: 4.75299546594863
Energy: 3.763254218764677
Energy: 4.216095382462895
Energy: 3.845910030594974
Energy: 4.751090820577735
Energy: 3.845910030594974
Energy: 4.216556628376107
Energy: 3.4948911554339093
Energy: 5.335589291472711
Energy: 3.494891155440348
Energy: 4.126814062344194
Energy: 3.4965469108778424
Energy: 5.897452754377343
Energy: 3.4965469108602076
Energy: 4.1341986647194995
Energy: 3.497049638820787
Energy: 5.833383786389553
Energy: 3.4970496388223973
Energy: 3.4944906960749207
Energy: 3.4935665332304806
Energy: 5.834015218480562
Energy: 3.4935665332304806
Energy: 3.4943990164925154
Energy: 3.494050779339067
Energy: 5.904161877713982
Energy: 3.4940507793406765
Energy: 3.494530233852518
Energy: 3.4953633282289367
Energy: 5.900898772750817
Energy: 3.4953633282305465
Energy: 3.4952597588160312
Energy: 3.495625745767275
Energy: 5.283003077436877
Energy: 3.4956257457624456
Energy: 4.134470954875923
Energy: 3.4929893736657838
Energy: 5.900977318092788
Energy: 3.492989373664174
Energy: 4.216189709615104
Energy: 3.4921675396266405
Energy: 5.929447180230654
Energy: 3.492167539625031
Energy: 4.217430402195788
Energy: 3.4954436009789616
Energy: 5.3426901028247915
Energy: 3.495443600977352
Energy: 4.123377209109974
Energy: 3.7615813012316255
Energy: 5.342426056825391
Energy: 3.7615813012332353
Energy: 5.336099729001898
Energy: 3.8507840484883884
Energy: 5.346052527660209
Energy: 3.8507840484851688
Energy: 4.755272646423912
Energy: 3.7581107950006456
Energy: 5.34229774702812
Energy: 3.758110794999036
Energy: 4.755104910306601
Energy: 3.850278739165062
Energy: 4.120670703280173
Energy: 3.8502787391682816
Energy: 5.337419921901843
Energy: 3.4990225140541553
Energy: 4.279555347449395
Energy: 3.499022514057375
Energy: 5.899089244131757
Energy: 3.4962417078017634
Energy: 4.128016962316307
Energy: 3.496241707803373
Energy: 5.830348345485081
Energy: 3.4967251272842796
Energy: 4.138505828219929
Energy: 3.496725127285889

minimum gb energy = 3.490840893621629 eV
minimum distance =  2.19178420167346 Angstroms
sigma value = 25


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

Energy: 7.185738873264647
Energy: 3.764273343843271
Energy: 3.6489543403660734
Energy: 3.6507369471406186
Energy: 5.686064127788917
Energy: 3.650067801135405
Energy: 3.6503746476608523
Energy: 3.650067801139148
Energy: 5.714350082139894
Energy: 3.648072920662884
Energy: 3.650529128216426
Energy: 3.648072920662884
Energy: 5.648714209641952
Energy: 3.650719108468328
Energy: 3.6471726813133802
Energy: 3.650719108468328
Energy: 5.3643426627495305
Energy: 3.64830480677006
Energy: 4.730810822741078
Energy: 3.648304806773803
Energy: 5.685999770133047
Energy: 3.6501026360268676
Energy: 4.699955847217132
Energy: 3.6501026360268676
Energy: 5.658635695019817
Energy: 4.032197436587628
Energy: 4.841601814877205
Energy: 4.0321974365932425
Energy: 4.684126154619268
Energy: 4.033117218766858
Energy: 4.840142982264975
Energy: 4.0331172187706
Energy: 4.8488212887764615
Energy: 3.969375299306388
Energy: 4.694801476846914
Energy: 3.9693752993101303
Energy: 4.701321266254554
Energy: 3.6507183614132837
Energy: 5.699456944464742
Energy: 3.6507183614151555
Energy: 4.694959788636929
Energy: 3.713799022242481
Energy: 5.680322933742918
Energy: 3.713799022242481
Energy: 3.650499775800156
Energy: 3.650777486615774
Energy: 5.664293515297057
Energy: 3.650777486615774
Energy: 3.6457775728061566
Energy: 3.647636695746211
Energy: 5.693118998676162
Energy: 3.6476366957443394
Energy: 3.651209850786819
Energy: 3.649520131277009
Energy: 5.71189350008892
Energy: 3.649520131277009
Energy: 3.64879713715833
Energy: 3.6512620893589562
Energy: 5.322751555785928
Energy: 3.651262089360828
Energy: 3.9777729720686055
Energy: 3.6507509389877
Energy: 5.6495744662604706
Energy: 3.6507509389895714
Energy: 4.136280221019722
Energy: 3.6489919727545486
Energy: 5.691491330850817
Energy: 3.6489919727564195
Energy: 4.13460629036305
Energy: 3.649323371401202
Energy: 5.403732406697274
Energy: 3.649323371401202
Energy: 3.9738936819972026
Energy: 3.6527234857588082
Energy: 4.83220269963803
Energy: 3.6527234857606796
Energy: 5.401665182967312
Energy: 4.03418652532361
Energy: 5.404873099747535
Energy: 4.03418652532361
Energy: 5.090808269936887
Energy: 3.6485918183345536
Energy: 5.4226046781053565
Energy: 3.6485918183326818
Energy: 5.0934112163459275
Energy: 3.650443769413352
Energy: 4.107239948267961
Energy: 3.650443769413352
Energy: 5.402111492853058
Energy: 3.6524660679554857
Energy: 4.091015278932547
Energy: 3.6524660679554857
Energy: 5.714104426323993
Energy: 3.6992183445393634
Energy: 3.9731375290514492
Energy: 3.6992183445282203
Energy: 5.633648888212019
Energy: 3.6544751266307056
Energy: 3.9871977196849757
Energy: 3.6544751266307056

minimum gb energy = 3.6457775728061566 eV
minimum distance =  2.1829471120604 Angstroms
sigma value = 9


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

Energy: 6.6813326872878855
Energy: 4.3370511272355845
Energy: 3.609888950041466
Energy: 3.6084133602204433
Energy: 5.297046048921684
Energy: 3.5953743766653923
Energy: 3.5944660551599426
Energy: 3.5953743766698563
Energy: 5.453007861265826
Energy: 3.6070755855229475
Energy: 3.594081257358338
Energy: 3.6070755855207155
Energy: 5.44633559273934
Energy: 3.594980824462544
Energy: 3.607330500409575
Energy: 3.5949808244603116
Energy: 4.544197653601981
Energy: 3.6089861007131914
Energy: 3.604846706721146
Energy: 3.608986100715424
Energy: 5.451307340779621
Energy: 3.9035858374574044
Energy: 4.462183396999335
Energy: 3.9035858374574044
Energy: 5.453394152736041
Energy: 4.1027053237435505
Energy: 3.5166343855134157
Energy: 4.1027053237435505
Energy: 4.6462807476589445
Energy: 4.119090177958947
Energy: 4.648965371880338
Energy: 4.119090177958947
Energy: 4.654322021396891
Energy: 4.121937247020227
Energy: 5.452189439846407
Energy: 4.121937247022459
Energy: 4.458553628956692
Energy: 3.606936732946957
Energy: 5.44873757901155
Energy: 3.606936732946957
Energy: 4.467195488746355
Energy: 3.6128584802324015
Energy: 5.304500783764969
Energy: 3.6128584802301695
Energy: 3.5941480480839973
Energy: 3.608176779064826
Energy: 5.304207039473837
Energy: 3.608176779067058
Energy: 3.604572678309373
Energy: 3.606586980488899
Energy: 5.455296421161248
Energy: 3.606586980488899
Energy: 3.595650204512831
Energy: 3.5923312081040213
Energy: 5.452799956321114
Energy: 3.5923312081062533
Energy: 3.597190738485697
Energy: 3.6116937421386512
Energy: 4.543780639847614
Energy: 3.6116937421386512
Energy: 4.460594760806895
Energy: 3.909053348546881
Energy: 5.451926293312409
Energy: 3.9090533485535777
Energy: 3.517553226023916
Energy: 4.1178719564220065
Energy: 5.453545550307746
Energy: 4.1178719564220065
Energy: 3.512769467513842
Energy: 4.0955918995588165
Energy: 4.618328292711246
Energy: 4.09559189953426
Energy: 4.651050807630596
Energy: 4.101735252560992
Energy: 4.653535098231236
Energy: 4.101735252560992
Energy: 5.444889416036164
Energy: 4.1121615291153955
Energy: 4.788669525198312
Energy: 4.1121615291176274
Energy: 5.30647814721496
Energy: 3.6082744435501164
Energy: 4.462500529844313
Energy: 3.6082744435501164

minimum gb energy = 3.512769467513842 eV
minimum distance =  2.20900883299187 Angstroms
sigma value = 25


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

Energy: 5.093787655158401
Energy: 3.8004239807793714
Energy: 3.75275593997356
Energy: 3.7499002065371636
Energy: 4.879219774461541
Energy: 3.734929323994056
Energy: 3.755515687240039
Energy: 3.734929323994056
Energy: 4.952725565257011
Energy: 3.746203630579908
Energy: 3.7503858925774414
Energy: 3.746203630579908
Energy: 4.954910786568158
Energy: 3.7493165243693465
Energy: 3.74656260339899
Energy: 3.7493165243693465
Energy: 4.400341974471107
Energy: 3.906658946243561
Energy: 4.708204049353593
Energy: 3.906658946243561
Energy: 4.950243499866041
Energy: 4.028756105879963
Energy: 4.726304599958104
Energy: 4.028756105877202
Energy: 4.708154917029723
Energy: 3.90546254363936
Energy: 4.883353912963658
Energy: 3.9054625436421206
Energy: 3.7532868875313627
Energy: 3.750728431632947
Energy: 4.885466478009303
Energy: 3.750728431632947
Energy: 3.7452317491814657
Energy: 3.7471500634316026
Energy: 4.970293992048226
Energy: 3.7471500634316026
Energy: 3.750659737757415
Energy: 3.748828897130979
Energy: 4.969103628655443
Energy: 3.748828897128218
Energy: 3.7550795322197508
Energy: 3.753929132790841
Energy: 4.897604750833378
Energy: 3.7539291327880804
Energy: 4.217443852664011
Energy: 3.8321875764851088
Energy: 4.922245467454521
Energy: 3.832187576493391
Energy: 4.470522174884583
Energy: 3.7478408627028674
Energy: 4.972809432893498
Energy: 3.7478408627028674
Energy: 4.463632168291919
Energy: 4.26481148449239
Energy: 4.469643953162122
Energy: 4.26481148448963
Energy: 4.469841304210994
Energy: 4.233430851589505
Energy: 4.461393401779718
Energy: 4.233430851589505
Energy: 4.9692687460885026
Energy: 3.749661255592493
Energy: 4.463841531255941
Energy: 3.7496612555897317
Energy: 4.881890289941218
Energy: 3.746551344786844
Energy: 4.197222619151417
Energy: 3.746551344786844

minimum gb energy = 3.734929323994056 eV
minimum distance =  2.18752712986678 Angstroms
sigma value = 17


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

Energy: 5.387934203049642
Energy: 3.9701193803834967
Energy: 4.022698091802833
Energy: 4.023880754868753
Energy: 4.653627320397519
Energy: 4.023063045131826
Energy: 4.024628408855374
Energy: 4.023063045134953
Energy: 4.75613404957737
Energy: 4.024160822028281
Energy: 4.029209548965098
Energy: 4.024160822029844
Energy: 4.644788216286464
Energy: 4.0265592147965314
Energy: 4.037124415951338
Energy: 4.026559214799658
Energy: 4.657404667656957
Energy: 4.182677070755914
Energy: 4.625264433191353
Energy: 4.1826770707590395
Energy: 4.65096212327039
Energy: 3.905748426387117
Energy: 4.764634614256195
Energy: 3.905748426390245
Energy: 4.366852531891542
Energy: 3.905107032158573
Energy: 4.615491216965363
Energy: 3.905107032158573
Energy: 3.8929036423778496
Energy: 3.907207428870519
Energy: 4.6945173782186025
Energy: 3.9072074288720824
Energy: 3.9077077726475133
Energy: 3.912270427708805
Energy: 4.733030310162199
Energy: 3.912270427710368
Energy: 3.898876252101465
Energy: 3.8992062198107167
Energy: 4.7121503333157735
Energy: 3.899206219809153
Energy: 3.905495108636236
Energy: 3.9047021916795326
Energy: 4.617029465075268
Energy: 3.9047021916779694
Energy: 4.575680602882155
Energy: 3.934784956474977
Energy: 4.715876990162063
Energy: 3.9347849564812307
Energy: 4.656997921723068
Energy: 3.8994253195862045
Energy: 4.506588511452968
Energy: 3.899425319590895
Energy: 4.660014630480476
Energy: 3.9059179872850964
Energy: 3.909871045315034
Energy: 3.905917987281969
Energy: 4.712691935448389
Energy: 3.8990819601294597
Energy: 3.901875428784943
Energy: 3.89908196015604
Energy: 4.723357608731809
Energy: 3.90643425692113
Energy: 3.908928002638945
Energy: 3.90643425692113
Energy: 4.666968478149748
Energy: 3.904049996831881
Energy: 3.896384368931647
Energy: 3.904049996833445
Energy: 4.667160478259555
Energy: 3.9042573432684784
Energy: 4.373246198403813
Energy: 3.9042573432669143
Energy: 4.721868202557527
Energy: 3.9091636922601163
Energy: 4.645987378343637
Energy: 3.909163692258553
Energy: 4.02600173509452
Energy: 4.182554599578491
Energy: 4.57222482474922
Energy: 4.182554599605072
Energy: 4.0232260771202295
Energy: 4.021503926804897
Energy: 4.6433280198413005
Energy: 4.02150392680177
Energy: 4.0343016547189094
Energy: 4.030381886653639
Energy: 4.662076056842321
Energy: 4.030381886655203
Energy: 4.037849270174354
Energy: 4.031923418059178
Energy: 4.670564850005215
Energy: 4.031923418059178
Energy: 4.203638341332504
Energy: 4.027288687061843
Energy: 4.634237896822255
Energy: 4.027288687063407
Energy: 4.5430111804587385
Energy: 4.034634934414619
Energy: 4.751873810001519
Energy: 4.034634934411492
Energy: 4.371171559608947
Energy: 4.019907425072923
Energy: 4.6621638864009896
Energy: 4.019907425072923
Energy: 4.397861873242205
Energy: 4.424622393874488
Energy: 4.3909936979758575
Energy: 4.424622393871361
Energy: 4.7530033733504
Energy: 4.022100157812143
Energy: 4.370387746251851
Energy: 4.02210015781058
Energy: 4.747336618596387
Energy: 4.018209852302085
Energy: 4.202857295225534
Energy: 4.018209852302085
Energy: 4.6560569255833775
Energy: 4.029813049188498
Energy: 4.206454835055276
Energy: 4.02981304918537

minimum gb energy = 3.8929036423778496 eV
minimum distance =  2.16660251177825 Angstroms
sigma value = 53


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

Energy: 3.976499887196054
Energy: 3.98612653732828
Energy: 4.141289780579323
Energy: 4.3809019081274805
Energy: 4.0298669226631585
Energy: 4.392767319799387
Energy: 4.152114008745325
Energy: 4.392767319806586
Energy: 4.1774200640527654
Energy: 4.181496167932164
Energy: 4.148680207632507
Energy: 4.181496167917766
Energy: 4.178411419649055
Energy: 4.183918802547461
Energy: 4.153209314839931
Energy: 4.183918802547461
Energy: 4.15743058407274
Energy: 4.35144988002298
Energy: 4.134486396137351
Energy: 4.3514498814909635
Energy: 4.182066543920423
Energy: 4.194870555982079
Energy: 4.142540654869631
Energy: 4.194870555982079
Energy: 4.180094578042643
Energy: 4.396568039734668
Energy: 4.017421671862277
Energy: 4.3965680397310685
Energy: 4.166761743276091
Energy: 4.396593825467939
Energy: 4.040696704504078
Energy: 4.396593825467939
Energy: 4.170597873405482
Energy: 4.1761331098608645
Energy: 4.167629937432938
Energy: 4.176133109864463
Energy: 4.179838165754257
Energy: 4.211068459603642
Energy: 4.178828290541002
Energy: 4.211068459585643
Energy: 4.179210537212017
Energy: 4.4091736014374305
Energy: 4.159048479692543
Energy: 4.409173601426631
Energy: 4.1451611096028715
Energy: 4.38317291082885
Energy: 4.160860279462873
Energy: 4.383172910821651
Energy: 4.0365369435451806
Energy: 4.180742946523296
Energy: 4.180000253124151
Energy: 4.180742946523296

minimum gb energy = 3.976499887196054 eV
minimum distance =  2.17400592485997 Angstroms
sigma value = 9


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

Energy: 5.750136776015675
Energy: 4.382621389322385
Energy: 4.617964702083702
Energy: 4.619980614994071
Energy: 5.027118222367135
Energy: 4.3977814811014815
Energy: 4.739758175770013
Energy: 4.397781481100148
Energy: 4.7212555996845165
Energy: 4.635671818733617
Energy: 4.61063297467829
Energy: 4.635671818736282
Energy: 4.62609723797011
Energy: 4.628386096845871
Energy: 4.605064772258858
Energy: 4.628386096848535
Energy: 4.610999538127559
Energy: 4.630011732739205
Energy: 4.629637307620506
Energy: 4.630011732737873
Energy: 4.749421083700381
Energy: 4.7256675466000955
Energy: 4.827271158535367
Energy: 4.7256675466000955
Energy: 4.683524664265887
Energy: 4.395899912662497
Energy: 5.149346342212271
Energy: 4.395899912661164
Energy: 4.951833153456527
Energy: 4.77368812962465
Energy: 5.1591251502867195
Energy: 4.7736881296233165
Energy: 4.985021787198523
Energy: 4.406935961261772
Energy: 4.827623488183028
Energy: 4.4069359612684345
Energy: 4.806977022468412
Energy: 4.434448557302959
Energy: 4.4325043101336785
Energy: 4.434448557300295
Energy: 4.985036070502663
Energy: 4.390772920532375
Energy: 4.352428260107041
Energy: 4.3907729205257136
Energy: 4.942384185978929
Energy: 4.463764906450041
Energy: 4.474955384627042
Energy: 4.4637649064447125
Energy: 5.168326345573112
Energy: 4.544090896475368
Energy: 4.535518337838405
Energy: 4.54409089648203
Energy: 5.173056150057008
Energy: 4.4457456533237165
Energy: 4.923474511676847
Energy: 4.445745653322384
Energy: 5.046612402575558
Energy: 4.357242453582199
Energy: 5.171048428157768
Energy: 4.357242453576869
Energy: 4.6762827916243515
Energy: 4.425862335584481
Energy: 5.109236139584141
Energy: 4.425862335588477
Energy: 4.360751460502195
Energy: 4.357906701458433
Energy: 5.159628417344848
Energy: 4.357906701485079
Energy: 4.4036054668330005
Energy: 4.39799491585234
Energy: 5.240598541314291
Energy: 4.39799491585234
Energy: 4.378996608271085
Energy: 4.402304021888099
Energy: 5.198715172916022
Energy: 4.402304021890764
Energy: 4.719231729683104
Energy: 4.379875040863821
Energy: 5.141320150123659
Energy: 4.379875040866485
Energy: 5.141497119353004
Energy: 4.389838580936383
Energy: 5.196497527839308
Energy: 4.389838580940258
Energy: 5.192667174107956
Energy: 4.425152408597645
Energy: 4.980528844932041
Energy: 4.425152408596313
Energy: 5.191044699162402
Energy: 4.439512830841669
Energy: 4.421718119213897
Energy: 4.439512830845666
Energy: 5.183929395214447
Energy: 4.414419364205685
Energy: 4.390411365640181
Energy: 4.414419364203019
Energy: 5.1619672335490785
Energy: 4.353129138378389
Energy: 4.343295484806437
Energy: 4.353129138374392
Energy: 4.963976058693521
Energy: 4.41255437090892
Energy: 4.404134928624437
Energy: 4.412554370914249
Energy: 5.171070417708277
Energy: 4.365383393728883
Energy: 5.042241873435752
Energy: 4.365383393724887
Energy: 4.935204510944518
Energy: 4.542163146275991
Energy: 5.159410166663448
Energy: 4.542163146271994
Energy: 4.418411019539052
Energy: 4.404998304829312
Energy: 5.17600790752192
Energy: 4.404998304830643
Energy: 4.493382308182794
Energy: 4.545288928580617
Energy: 5.117598489929753
Energy: 4.545288928579286
Energy: 4.390900311008121
Energy: 4.394836158351289
Energy: 4.993885231736623
Energy: 4.394836158349957
Energy: 4.398574941202735
Energy: 4.398398311473063
Energy: 4.991904764017116
Energy: 4.39839831147706
Energy: 4.768771787920817
Energy: 4.405428049650678
Energy: 4.984561654802618
Energy: 4.40542804965201
Energy: 4.812954031055931
Energy: 4.718562124291953
Energy: 5.015649518033605
Energy: 4.718562124290621
Energy: 5.1590783645505285
Energy: 4.389703263077943
Energy: 4.9244470150790045
Energy: 4.3897032630393085

minimum gb energy = 4.343295484806437 eV
minimum distance =  2.12934979197001 Angstroms
sigma value = 73


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

Energy: 6.0643243550556845
Energy: 4.334133814786529
Energy: 4.713913532100826
Energy: 4.713800442685886
Energy: 5.4220804198748995
Energy: 4.77980822329159
Energy: 4.866478740820742
Energy: 4.779808223276793
Energy: 4.820291864731993
Energy: 4.689140551251495
Energy: 4.704986217210221
Energy: 4.689140551253609
Energy: 4.711679100742328
Energy: 4.685604882482423
Energy: 4.696634815849189
Energy: 4.685604882480309
Energy: 4.708255150294097
Energy: 4.686407359688064
Energy: 4.732793392510594
Energy: 4.686407359692292
Energy: 4.81919726250154
Energy: 4.789544932609695
Energy: 5.017719482830942
Energy: 4.7895449326118085
Energy: 4.8311243522112814
Energy: 4.355898779269665
Energy: 5.100778871813824
Energy: 4.355898779263323
Energy: 5.237673740590018
Energy: 4.885267566020741
Energy: 5.0976368461572505
Energy: 4.885267565984855
Energy: 5.3067996234216235
Energy: 4.369152042624585
Energy: 5.046773348808892
Energy: 4.369152042616131
Energy: 4.982769951396338
Energy: 4.451116366064035
Energy: 4.4561128337113685
Energy: 4.45111636606615
Energy: 5.30747241358093
Energy: 4.355713242988979
Energy: 4.350718105510429
Energy: 4.355713242982637
Energy: 5.203986961766481
Energy: 4.45197071631004
Energy: 4.455787356240525
Energy: 4.451970716307926
Energy: 5.2393443801728266
Energy: 4.497458018628062
Energy: 4.487418979619243
Energy: 4.497458018630175
Energy: 5.241375201921481
Energy: 4.453195774359963
Energy: 5.282868469363011
Energy: 4.453195774364191
Energy: 5.395343645007602
Energy: 4.458000295427518
Energy: 5.3485063813667155
Energy: 4.4580002954232905
Energy: 4.853118093083975
Energy: 4.459310111128229
Energy: 5.492423125385631
Energy: 4.459310111136683
Energy: 4.487113461273829
Energy: 4.50002420992876
Energy: 5.48905312370402
Energy: 4.500024209930874
Energy: 4.455597546933485
Energy: 4.456998984424384
Energy: 5.178566804067094
Energy: 4.456998984420156
Energy: 4.354424576329204
Energy: 4.367585975299822
Energy: 5.283288173631023
Energy: 4.367585975297708
Energy: 4.458283581347089
Energy: 4.401683166031091
Energy: 5.2974648835627836
Energy: 4.401683166028978
Energy: 5.017924479628234
Energy: 4.369718296099693
Energy: 5.306329179561448
Energy: 4.369718296108148
Energy: 5.1961746876786785
Energy: 4.8798984424935545
Energy: 5.265397209885742
Energy: 4.8798984424935545

minimum gb energy = 4.334133814786529 eV
minimum distance =  2.13158716299373 Angstroms
sigma value = 7


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

Energy: 7.6030668542250295
Energy: 4.20032202126849
Energy: 4.683520325496524
Energy: 4.682297059439525
Energy: 5.268521329243275
Energy: 4.614919002807247
Energy: 4.984492867760191
Energy: 4.614919002808741
Energy: 4.8062450645651
Energy: 4.472635669312707
Energy: 4.663994083557627
Energy: 4.472635669314202
Energy: 4.67019405497233
Energy: 4.47381107270166
Energy: 4.661645701758656
Energy: 4.473811072704649
Energy: 4.669904334853139
Energy: 4.473387842878751
Energy: 4.685253914567538
Energy: 4.473387842878751
Energy: 4.80246334231515
Energy: 4.6121218689938965
Energy: 4.803162988279891
Energy: 4.6121218689953905
Energy: 4.821318522954165
Energy: 4.481510936725813
Energy: 5.098841332676308
Energy: 4.481510936722824
Energy: 5.355568445131051
Energy: 4.617090418885307
Energy: 5.096108872536601
Energy: 4.617090418886801
Energy: 5.43145435797755
Energy: 4.364262917852972
Energy: 4.927293740228625
Energy: 4.364262917852972
Energy: 5.033399176063693
Energy: 4.289975341819675
Energy: 4.280151003950047
Energy: 4.28997534182117
Energy: 5.423655058140611
Energy: 4.3642472060820054
Energy: 4.358682858530867
Energy: 4.36424720608051
Energy: 5.176986309873949
Energy: 4.286759310187048
Energy: 4.2949571832464715
Energy: 4.286759310187048
Energy: 5.190900084179238
Energy: 4.373019513978236
Energy: 4.373031751938352
Energy: 4.373019513979731
Energy: 5.19067984891949
Energy: 4.370567607384295
Energy: 4.379126624814323
Energy: 4.370567607385789
Energy: 5.422508124524257
Energy: 4.482040725815356
Energy: 5.060786559781222
Energy: 4.48204072581685
Energy: 4.64484146565622
Energy: 4.962927949947873
Energy: 5.027156801628837
Energy: 4.962927949946379
Energy: 4.978237820206242
Energy: 4.62441872339601
Energy: 5.269904863688758
Energy: 4.62441872339601
Energy: 4.678997008419675
Energy: 4.477000264618363
Energy: 4.800395286031259
Energy: 4.477000264616869
Energy: 4.681276808349136
Energy: 4.484925667514834
Energy: 4.688953947615611
Energy: 4.484925667516329
Energy: 4.683956283267992
Energy: 4.48117135363974
Energy: 4.685264077837118
Energy: 4.48117135363675
Energy: 4.836809871529018
Energy: 4.486797015476748
Energy: 4.812025546376108
Energy: 4.486797015476748
Energy: 5.098067073819173
Energy: 4.973305106245998
Energy: 4.8221951907033285
Energy: 4.973305106263933
Energy: 5.097606226262281
Energy: 4.989441988954239
Energy: 5.345202984872039
Energy: 4.9894419889572275
Energy: 4.925453676171372
Energy: 4.287762883302744
Energy: 5.431971094292239
Energy: 4.287762883307228
Energy: 4.3788236988370315
Energy: 4.286689049701667
Energy: 5.029074425143724
Energy: 4.2866890497046555
Energy: 4.3661844273362584
Energy: 4.365463519365978
Energy: 5.023207147478501
Energy: 4.365463519365978
Energy: 4.282942600248668
Energy: 4.283064951429939
Energy: 5.173920888993755
Energy: 4.283064951429939
Energy: 4.363207338093372
Energy: 4.366492543039284
Energy: 5.189389243017244
Energy: 4.366492543039284
Energy: 4.288266248231191
Energy: 4.288625525260627
Energy: 5.196568982092775
Energy: 4.288625525259131
Energy: 5.059753779986741
Energy: 4.287562923439796
Energy: 5.425793277498683
Energy: 4.287562923439796
Energy: 5.032239278248109
Energy: 4.618994875515936
Energy: 5.357066515259325
Energy: 4.618994875514441

minimum gb energy = 4.20032202126849 eV
minimum distance =  2.14284923306281 Angstroms
sigma value = 29


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

Energy: 5.3705327067193505
Energy: 3.8081269618407028
Energy: 4.257376356459142
Energy: 4.282433832824593
Energy: 4.746743454423842
Energy: 4.067556117884764
Energy: 4.275797092383137
Energy: 4.0675561178842425
Energy: 4.2519843997899835
Energy: 4.065685360565889
Energy: 4.3424761735961965
Energy: 4.0656853605648475
Energy: 4.376264170272591
Energy: 4.056719642501187
Energy: 3.6615041889820996
Energy: 4.0567196424971375
Energy: 4.392788241237714
Energy: 4.051440350439919
Energy: 4.3750837339686175
Energy: 4.0514403504409024
Energy: 4.258380732289284
Energy: 4.051734243955082
Energy: 4.281307302729966
Energy: 4.051734243953578
Energy: 4.260953508978408
Energy: 4.2635071069307955
Energy: 4.24740713527338
Energy: 4.2635071069307955
Energy: 4.2685093204250295
Energy: 4.0696733282785456
Energy: 4.252040590567909
Energy: 4.069673328283115
Energy: 4.76716463608519
Energy: 4.071452930771222
Energy: 4.282135262861117
Energy: 4.071452930774287

minimum gb energy = 3.6615041889820996 eV
minimum distance =  2.19230084825347 Angstroms
sigma value = 5


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

Energy: 4.786431062789364
Energy: 4.211292662931012
Energy: 4.127230241150264
Energy: 4.1299820484829
Energy: 4.123940477694938
Energy: 4.388570492050876
Energy: 4.124233952178217
Energy: 4.3885704920537
Energy: 4.111074852209603
Energy: 4.103983782332248
Energy: 4.12178571416946
Energy: 4.103983782332248
Energy: 4.116176119996938
Energy: 4.108289854979941
Energy: 4.1067997934515965
Energy: 4.108289854975706
Energy: 4.117779064729592
Energy: 4.114833326408465
Energy: 4.129350216310926
Energy: 4.114833326404229
Energy: 4.162582398487465
Energy: 4.2057420683186475
Energy: 4.132054815117789
Energy: 4.205742068320059
Energy: 4.156450414778645
Energy: 4.207980734975227
Energy: 4.102470166352926
Energy: 4.207980734972402
Energy: 4.170285274328752
Energy: 4.206232573490444
Energy: 4.100712919617241
Energy: 4.206232573489033
Energy: 4.175308632229844
Energy: 4.20225380782333
Energy: 4.098799701983828
Energy: 4.202253807826154
Energy: 4.484108789571962
Energy: 4.1834541871057525
Energy: 4.470146399070823
Energy: 4.183454187098692
Energy: 4.173976949143902
Energy: 4.206152145577959
Energy: 4.172939696531722
Energy: 4.206152145580782
Energy: 4.1562786518085035
Energy: 4.102034234943287
Energy: 4.334121369068588
Energy: 4.10203423494611
Energy: 4.161321136382088
Energy: 4.164941222809559
Energy: 4.340866170392768
Energy: 4.164941222805323
Energy: 4.099787296262332
Energy: 4.208000604411537
Energy: 4.172903407674497
Energy: 4.208000604412948
Energy: 4.0993976475694955
Energy: 4.209094474275277
Energy: 4.170912702215548
Energy: 4.209094474280925
Energy: 4.095095143526163
Energy: 4.2068187353464115
Energy: 4.184771557307825
Energy: 4.2068187353407644
Energy: 4.131759857684843
Energy: 4.191526149568691
Energy: 4.160562041752392
Energy: 4.191526149571515
Energy: 4.124088730109719
Energy: 4.104311268154044
Energy: 4.093833758452554
Energy: 4.1043112681512195
Energy: 4.119771939354288
Energy: 4.204556741219544
Energy: 4.115892815648424
Energy: 4.204556741223779
Energy: 4.123668181249151
Energy: 4.107659955309324
Energy: 4.107432089893217
Energy: 4.107659955303677
Energy: 4.127569497609523
Energy: 4.365733394196361
Energy: 4.2354007721614595
Energy: 4.365733394200597
Energy: 4.525239896820585
Energy: 4.250717425068816
Energy: 4.119805129087149
Energy: 4.250717425073051
Energy: 4.169409228146221
Energy: 4.111735587491647
Energy: 4.106725907555549
Energy: 4.111735587493058
Energy: 4.066882118299284
Energy: 4.086990320514632
Energy: 4.300590012414032
Energy: 4.086990320511809
Energy: 4.067653528095838
Energy: 4.0785879713516335
Energy: 4.0736781869917005
Energy: 4.0785879713572815
Energy: 4.1776407567826945
Energy: 4.40010208629493
Energy: 4.189815565082501
Energy: 4.400102086300578
Energy: 4.282923528107237
Energy: 4.416666176367336
Energy: 4.480352653220815
Energy: 4.416666176368747
Energy: 4.259723758759
Energy: 4.409859877353876
Energy: 4.268689094461916
Energy: 4.409859877356698
Energy: 4.087543690318742
Energy: 4.3874944474707185
Energy: 4.176777733864938
Energy: 4.3874944474707185
Energy: 4.073735019497512
Energy: 4.079399995189867
Energy: 4.112745502503513
Energy: 4.079399995189867
Energy: 4.300441915222791
Energy: 4.080310356952905
Energy: 4.093881321813255
Energy: 4.080310356952905
Energy: 4.172666489951916
Energy: 4.106984292347939
Energy: 4.191395150926166
Energy: 4.106984292346528
Energy: 4.125520307942793
Energy: 4.382092408360079
Energy: 4.524937343067126
Energy: 4.382092408357256

minimum gb energy = 4.066882118299284 eV
minimum distance =  2.12708867299231 Angstroms
sigma value = 1


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

Energy: 6.4872521827109715
Energy: 4.02718652833716
Energy: 4.060759792606154
Energy: 4.0642398248607154
Energy: 3.998179399836109
Energy: 4.182592042675959
Energy: 4.069717205117396
Energy: 4.182592042672055
Energy: 4.101787498476897
Energy: 4.182893839153115
Energy: 4.120314585987555
Energy: 4.182893839151163
Energy: 4.101813056327443
Energy: 4.188443412925854
Energy: 3.995276240620801
Energy: 4.188443412925854
Energy: 4.097121817534706
Energy: 4.1160563376599
Energy: 4.110870460969421
Energy: 4.116056337657948
Energy: 4.095921714240036
Energy: 4.1008872191647985
Energy: 4.085430505993966
Energy: 4.100887219158943
Energy: 4.097313058603113
Energy: 4.186681148941151
Energy: 4.06452528442101
Energy: 4.1866811489392
Energy: 4.096381987950527
Energy: 4.1802097535402725
Energy: 4.075147616966577
Energy: 4.180209753542226
Energy: 4.151592819202864
Energy: 4.182235725926317
Energy: 4.069906307321956
Energy: 4.182235725912651
Energy: 3.988154367206235
Energy: 4.068187622506854
Energy: 4.1286418177727295
Energy: 4.0681876225107585
Energy: 4.135513530210748
Energy: 4.375574975107967
Energy: 4.1002159761782675
Energy: 4.375574975104063
Energy: 4.101991234828886
Energy: 4.181884931290085
Energy: 3.994075403419883
Energy: 4.181884931286181
Energy: 4.0602368299297344
Energy: 4.18308268091291
Energy: 3.9999375276573654
Energy: 4.18308268091291
Energy: 4.069265681575836
Energy: 4.362705104547678
Energy: 4.09429260594542
Energy: 4.362705104541822
Energy: 4.039657892015241
Energy: 4.18744727252613
Energy: 4.098759113503161
Energy: 4.18744727252613
Energy: 4.038255237238037
Energy: 4.18446281180402
Energy: 4.148792189677897
Energy: 4.184462811805973
Energy: 4.150263100730198
Energy: 4.358038084027901
Energy: 4.097966545086415
Energy: 4.358038084027901
Energy: 4.051562480858581
Energy: 4.182788440210913
Energy: 4.099053183330579
Energy: 4.18278844020896
Energy: 4.064473014031192
Energy: 4.185148142375166
Energy: 4.0996042521628056
Energy: 4.185148142377118
Energy: 4.016747469049275
Energy: 4.1518144447596175
Energy: 4.101070568986055
Energy: 4.1518144447518095
Energy: 4.058852255462981
Energy: 4.067259981638146
Energy: 3.978679961057771
Energy: 4.067259981636194
Energy: 4.099159817058136
Energy: 4.061543876694147
Energy: 3.9534891779126617
Energy: 4.061543876694147
Energy: 4.125886597908644
Energy: 4.359411764983889
Energy: 4.107006871234721
Energy: 4.359411764981937
Energy: 4.002533682828466
Energy: 4.184395933935124
Energy: 4.09557129617193
Energy: 4.184395933933172

minimum gb energy = 3.9534891779126617 eV
minimum distance =  2.14014187964374 Angstroms
sigma value = 17


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

Energy: 4.51726012125044
Energy: 4.1241517372440475
Energy: 4.068084489227362
Energy: 4.067124033316767
Energy: 4.110068269428717
Energy: 4.08124648560101
Energy: 4.063394577689589
Energy: 4.08124648560101
Energy: 4.168628299636254
Energy: 4.170904680807521
Energy: 4.0595917436431375
Energy: 4.170904680808726
Energy: 4.15950788577592
Energy: 4.1634617539883
Energy: 4.054374706720398
Energy: 4.163461753990713
Energy: 4.1552451416210054
Energy: 4.149300900990424
Energy: 4.128547075643281
Energy: 4.149300900986805
Energy: 4.148099736612833
Energy: 4.42318857685051
Energy: 4.128501804027426
Energy: 4.423188576845685
Energy: 4.147656408786764
Energy: 4.427113879009649
Energy: 4.140382544683941
Energy: 4.4271138790108555
Energy: 4.1309638575974885
Energy: 4.343619510741102
Energy: 4.140357705442154
Energy: 4.343619510739896
Energy: 4.066848694758749
Energy: 4.168877793941681
Energy: 4.160183203300264
Energy: 4.168877793935647
Energy: 4.248661337398978
Energy: 4.200705673728363
Energy: 4.159204683982912
Energy: 4.200705673728363
Energy: 4.069292758390088
Energy: 4.162740716960622
Energy: 4.167509825991655
Energy: 4.162740716950969
Energy: 4.06560359403229
Energy: 4.116455814422573
Energy: 4.038040018505716
Energy: 4.116455814433432
Energy: 4.162622742529004
Energy: 4.072203194525635
Energy: 4.03761763595575
Energy: 4.072203194485818
Energy: 4.0769017949811035
Energy: 4.161433072564954
Energy: 4.166688440409223
Energy: 4.161433072563748
Energy: 4.04115231073809
Energy: 4.139849853266347
Energy: 4.162863808966011
Energy: 4.139849853274793
Energy: 4.059390844687318
Energy: 4.142127394546843
Energy: 4.141010389381329
Energy: 4.142127394546843
Energy: 4.079815599194652
Energy: 4.081268432892066
Energy: 4.15074414490963
Energy: 4.081268432898098
Energy: 4.071138631564668
Energy: 4.154777119793298
Energy: 4.332104639784725
Energy: 4.154777119794504
Energy: 4.086459768662971
Energy: 4.078909668507455
Energy: 4.3420191509159825
Energy: 4.078909668503835
Energy: 4.094371427998731
Energy: 4.080615258431447
Energy: 4.262930700516601
Energy: 4.080615258426621
Energy: 4.173507507820325
Energy: 4.1818747465359225
Energy: 4.275616845452391
Energy: 4.1818747465347155
Energy: 4.096000000435741
Energy: 4.17326849549689
Energy: 4.274061337332511
Energy: 4.173268495502923
Energy: 4.102372810917503
Energy: 4.1163489412743575
Energy: 4.079316891116756
Energy: 4.116348941279184
Energy: 4.029497480877873
Energy: 4.070699245714811
Energy: 4.1243711142429085
Energy: 4.070699245709983
Energy: 4.0533230863545855
Energy: 4.103106284349572
Energy: 4.099362687587363
Energy: 4.1031062843447454
Energy: 4.0991768022657595
Energy: 4.1409640052484145
Energy: 4.102147754351418
Energy: 4.140964005243588
Energy: 4.273449891241239
Energy: 4.201189795226105
Energy: 4.03089527242127
Energy: 4.201189795230932
Energy: 4.074815484032308
Energy: 4.1631292246624865
Energy: 4.073084000564564
Energy: 4.16312922466128
Energy: 4.272535184985227
Energy: 4.176540866153742
Energy: 4.101705947238684
Energy: 4.176540866154948
Energy: 4.444700384357555
Energy: 4.129595866656558
Energy: 4.105255959579791
Energy: 4.129595866656558
Energy: 4.335831360766779
Energy: 4.121016970744481
Energy: 4.103567457027342
Energy: 4.121016970745687
Energy: 4.329245412687581
Energy: 4.079399171723916
Energy: 4.084530106426189
Energy: 4.0793991717251235
Energy: 4.332094332031747
Energy: 4.079120323201848
Energy: 4.086647185563247
Energy: 4.079120323210185
Energy: 4.340976386651712
Energy: 4.283574249345989
Energy: 4.073629520578182
Energy: 4.283574249349608
Energy: 4.150432565205398
Energy: 4.164855021865009
Energy: 4.077733209286201
Energy: 4.164855021866216
Energy: 4.150128795016117
Energy: 4.251021511657521
Energy: 4.046916216184962
Energy: 4.251021511650282
Energy: 4.166685253490228
Energy: 4.163208602147213
Energy: 4.077035957545626
Energy: 4.163208602147213
Energy: 4.05609931268346
Energy: 4.146400470797681
Energy: 4.072072850347012
Energy: 4.1464004707928535

minimum gb energy = 4.029497480877873 eV
minimum distance =  2.13230794905065 Angstroms
sigma value = 89


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

Energy: 7.155529280070925
Energy: 4.172119710439029
Energy: 4.056768527925557
Energy: 4.043641738495371
Energy: 3.8574684065128912
Energy: 4.080734498764961
Energy: 4.042125790644873
Energy: 4.080734498764961
Energy: 4.077140007870453
Energy: 4.16607713586216
Energy: 4.184996046565179
Energy: 4.16607713586216
Energy: 4.089989900721321
Energy: 4.087941908844034
Energy: 4.1870112017361745
Energy: 4.087941908844034
Energy: 4.058631087945975
Energy: 4.29937775780418
Energy: 4.103887186038551
Energy: 4.2993777578073376
Energy: 4.04957022630852
Energy: 4.3291422506362895
Energy: 4.074940595265059
Energy: 4.329142250633132
Energy: 4.064627007987525
Energy: 4.336761473195063
Energy: 4.100377054992123
Energy: 4.336761473195063
Energy: 4.09747573986859
Energy: 4.279412862665179
Energy: 4.099022067514615
Energy: 4.2794128626683365
Energy: 4.079285993566042
Energy: 4.0769154520452116
Energy: 4.084604885730814
Energy: 4.076915452042055
Energy: 4.006171652843034
Energy: 4.0437124419176325
Energy: 4.077824938454044
Energy: 4.04371244192079
Energy: 4.081066307726727
Energy: 4.089452180756239
Energy: 4.0768524524665954
Energy: 4.0894521807530815
Energy: 4.045530640147213
Energy: 4.05660732865974
Energy: 3.994940119906519
Energy: 4.05660732865974
Energy: 4.081811061926724
Energy: 4.057461139496323
Energy: 3.994980822455202
Energy: 4.0574611394931654
Energy: 4.076134651124014
Energy: 4.575638324667439
Energy: 4.077219372051861
Energy: 4.575638324667439
Energy: 3.8539619509032605
Energy: 4.047452081075022
Energy: 4.072451559040247
Energy: 4.047452081075022

minimum gb energy = 3.8539619509032605 eV
minimum distance =  2.17498842754542 Angstroms
sigma value = 13


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

Energy: 4.697300579662192
Energy: 4.142163635883624
Energy: 5.484088178521035
Energy: 4.06163974590606
Energy: 3.9211142301084267
Energy: 4.081114476721569
Energy: 4.063147345865995
Energy: 4.081114476724215
Energy: 4.059606418977527
Energy: 4.084588586684943
Energy: 4.325532307874524
Energy: 4.0845885866822975
Energy: 4.07686791365571
Energy: 4.116007641064072
Energy: 4.324870076347647
Energy: 4.116007641062748
Energy: 4.060699459599928
Energy: 4.158280313164434
Energy: 3.9796487850983557
Energy: 4.15828031316708
Energy: 4.186257313539167
Energy: 4.243461130485729
Energy: 3.974743279294972
Energy: 4.2434611304817595
Energy: 4.188116220077423
Energy: 4.2432368155196
Energy: 3.977323377960405
Energy: 4.243236815522247
Energy: 4.002789616490478
Energy: 4.171585655278519
Energy: 3.977671574570624
Energy: 4.171585655274548
Energy: 4.2030193218444305
Energy: 4.19467509285067
Energy: 3.9875145111642127
Energy: 4.194675092848024
Energy: 4.20741814849592
Energy: 4.181162196073767
Energy: 3.982535641498951
Energy: 4.181162196077737
Energy: 4.155683539969933
Energy: 4.187330898020821
Energy: 3.979683448718733
Energy: 4.187330898022143
Energy: 4.1135974815963445
Energy: 4.130997375398088
Energy: 4.148025622913045
Energy: 4.130997375398088
Energy: 4.055648728196035
Energy: 4.1458836900558245
Energy: 4.148984035683756
Energy: 4.1458836900583504
Energy: 4.066513169839734
Energy: 4.059659578011228
Energy: 4.150759653120521
Energy: 4.059659578011228
Energy: 4.114345668577589
Energy: 4.0796403208060505
Energy: 4.081656717522168
Energy: 4.0796403208060505
Energy: 4.113960543319903
Energy: 4.0590511040039985
Energy: 4.054898846315641
Energy: 4.059051104002675
Energy: 4.067096469854414
Energy: 4.065698515728598
Energy: 4.061526626482702
Energy: 4.065698515729921
Energy: 4.0503948474108435
Energy: 4.0844844398353155
Energy: 4.29505694192737
Energy: 4.084484439828699
Energy: 4.050880976049824
Energy: 4.126594544297535
Energy: 3.920492775816616
Energy: 4.1265945442962115
Energy: 4.158858759047389
Energy: 4.065309492524526
Energy: 4.062027160917626
Energy: 4.06530949252188
Energy: 4.721871292790458
Energy: 4.073639865851914
Energy: 4.062560652037947
Energy: 4.073639865853237
Energy: 3.993252174312054
Energy: 4.060568587980401
Energy: 4.064522345741341
Energy: 4.060568587979078
Energy: 3.970637177237479
Energy: 4.227545378602912
Energy: 4.183444223413821
Energy: 4.227545378602912
Energy: 3.9872639493304884
Energy: 4.224818402114846
Energy: 3.989496152113951
Energy: 4.224818402113523
Energy: 3.9848092512820545
Energy: 4.1768116103580955
Energy: 4.014628203174881
Energy: 4.1768116103580955
Energy: 3.9850454583953456
Energy: 4.180913262090966
Energy: 3.9399230226830766
Energy: 4.180913262090966
Energy: 3.9857569465178586
Energy: 4.193987082636898
Energy: 4.199415940543221
Energy: 4.193987082636898
Energy: 3.96988160859301
Energy: 4.192894999371747
Energy: 4.18753998820812
Energy: 4.192894999374394
Energy: 3.970244832206838
Energy: 4.085488275069263
Energy: 4.063236819550559
Energy: 4.085488275066617
Energy: 4.15153135407903
Energy: 4.122588035542561
Energy: 4.050861118444348
Energy: 4.122588035538592
Energy: 4.15066593893827
Energy: 4.066024982801244
Energy: 4.066344088390441
Energy: 4.066024982801244
Energy: 4.062433127080525
Energy: 4.057876644559957
Energy: 4.115110743822247
Energy: 4.057876644561279
Energy: 4.055804735281852
Energy: 4.067885160285813
Energy: 4.115205498954687
Energy: 4.067885160284489
Energy: 4.0614032818620895
Energy: 4.517370707948355
Energy: 4.065799743257172
Energy: 4.517370707949678
Energy: 3.919540748345401
Energy: 4.069119704157649
Energy: 4.056426360486745
Energy: 4.069119704158973

minimum gb energy = 3.919540748345401 eV
minimum distance =  2.17838022606512 Angstroms
sigma value = 37


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

Energy: 4.553939307012071
Energy: 4.049076677994791
Energy: 5.242030702138255
Energy: 4.017547065314012
Energy: 3.880534080040232
Energy: 4.030416788124877
Energy: 4.025459131701582
Energy: 4.030416788090781
Energy: 4.02729935010786
Energy: 4.043921168167025
Energy: 3.8817951331262477
Energy: 4.043921168167025
Energy: 4.0711857496112485
Energy: 4.083798625268014
Energy: 3.945294716891952
Energy: 4.083798625268014
Energy: 3.907523304410364
Energy: 3.909446868236027
Energy: 3.9010467511689715
Energy: 3.909446868236027
Energy: 3.878827541697058
Energy: 4.125459418847928
Energy: 3.9040338987350856
Energy: 4.125459418847928
Energy: 3.905911738231679
Energy: 4.127994669795735
Energy: 3.886908579884982
Energy: 4.127994669795735
Energy: 3.9117134437418075
Energy: 4.072218045996136
Energy: 3.9066411702063917
Energy: 4.072218045996136
Energy: 3.9056699342878707
Energy: 4.149629823205336
Energy: 3.900731079872654
Energy: 4.149629823207613
Energy: 3.9006089813202345
Energy: 4.162339834750276
Energy: 3.9021184137889886
Energy: 4.162339834750276
Energy: 3.883094521851325
Energy: 4.16680008540206
Energy: 4.092243262356028
Energy: 4.16680008540206
Energy: 3.9144658606777227
Energy: 4.118871743210868
Energy: 3.9357915362246203
Energy: 4.118871743204038
Energy: 3.9097793567199246
Energy: 4.127679094064609
Energy: 3.9527583466929057
Energy: 4.127679094062332
Energy: 3.9135627200677807
Energy: 4.331211856351618
Energy: 4.01843722871266
Energy: 4.331211856351618
Energy: 3.945299448817932
Energy: 4.082277226725045
Energy: 4.077306497664083
Energy: 4.082277226725045
Energy: 3.9298013271026653
Energy: 4.072264388397714
Energy: 4.02601695512742
Energy: 4.072264388397714
Energy: 3.908792669982297
Energy: 3.912931041750083
Energy: 4.026891843920874
Energy: 3.912931041750083
Energy: 4.0279594275105834
Energy: 4.023996119698062
Energy: 4.100139179568807
Energy: 4.023996119700338
Energy: 4.022345573608617
Energy: 4.027585382550066
Energy: 4.087384701576888
Energy: 4.027585382547789
Energy: 3.880534104839475
Energy: 4.01978999844809
Energy: 4.026916293030437
Energy: 4.019789998457196

minimum gb energy = 3.878827541697058 eV
minimum distance =  2.14738014873929 Angstroms
sigma value = 25


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

Energy: 4.295983205270844
Energy: 3.739825779087091
Energy: 4.710628215496492
Energy: 3.770604099714374
Energy: 3.7495158734001586
Energy: 3.7700681860956515
Energy: 3.7742611689622385
Energy: 3.7700681860938743
Energy: 3.7683999747473615
Energy: 3.7766171024492468
Energy: 3.7697485265570547
Energy: 3.7766171024492468
Energy: 3.7880260420777017
Energy: 3.804314051802753
Energy: 3.7156261510563064
Energy: 3.80431405180453
Energy: 3.7752586549786065
Energy: 3.7768820267971273
Energy: 3.7755384237566623
Energy: 3.776882026798905
Energy: 3.749671195340002
Energy: 3.8673237484253677
Energy: 3.772959045364561
Energy: 3.8673237484253677
Energy: 3.746286503566575
Energy: 3.8813401207458385
Energy: 3.775646999724025
Energy: 3.8813401207458385
Energy: 3.7633465988100285
Energy: 4.006571071647418
Energy: 3.778319548982838
Energy: 4.00657107164564
Energy: 3.7637382635495764
Energy: 3.8691289729653975
Energy: 3.777038515590467
Energy: 3.8691289729671756
Energy: 3.7695903292685893
Energy: 3.8680127575520666
Energy: 3.775622961110368
Energy: 3.8680127575520666
Energy: 3.7703352858172647
Energy: 3.890954237509451
Energy: 3.901560639090274
Energy: 3.8909542375112283
Energy: 3.7660251909170013
Energy: 3.8368780011614163
Energy: 3.7657010736063117
Energy: 3.8368780011614163
Energy: 3.7658156004871945
Energy: 3.8387419318890346
Energy: 3.764060142297257
Energy: 3.838741931887257
Energy: 3.9082336352379663
Energy: 3.8758732238495606
Energy: 3.7655754455891923
Energy: 3.8758732238513387
Energy: 3.7765293662150152
Energy: 3.8684613520614675
Energy: 3.7662951762662384
Energy: 3.8684613520614675
Energy: 3.7762212961831327
Energy: 3.8682024225740523
Energy: 3.7673168894213016
Energy: 3.8682024225722746
Energy: 3.776635178498145
Energy: 3.8567991803501966
Energy: 3.767953883955957
Energy: 3.856799180353752
Energy: 3.7814081339638723
Energy: 3.8860196932720945
Energy: 3.745621245792231
Energy: 3.8860196932703164
Energy: 3.7773775141474504
Energy: 3.8654743036860206
Energy: 3.7785969038523564
Energy: 3.8654743036877988
Energy: 3.778287080319692
Energy: 3.775888592034044
Energy: 3.7757048690053185
Energy: 3.7758885920358223
Energy: 3.7200336555508926
Energy: 3.7803229825522284
Energy: 3.7728068587142847
Energy: 3.780322982548673
Energy: 3.778629484150964
Energy: 3.772233923163301
Energy: 3.7707117975115563
Energy: 3.7722339231615236
Energy: 3.778478594983177
Energy: 3.778848680176387
Energy: 3.747905497731884
Energy: 3.778848680176387
Energy: 3.765020045199149
Energy: 3.7878642422407127
Energy: 3.683296039633531
Energy: 3.7878642422442685
Energy: 3.7667655465268344
Energy: 3.7723924395503676
Energy: 3.771260529386477
Energy: 3.7723924395503676
Energy: 3.717035481192786
Energy: 3.79942016610126
Energy: 3.772204155060887
Energy: 3.7994201661030376

minimum gb energy = 3.683296039633531 eV
minimum distance =  2.1444474331652 Angstroms
sigma value = 41


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

Energy: 4.027759741324314
Energy: 3.4841970254409365
Energy: 4.287228990826335
Energy: 3.52625020368629
Energy: 3.5273993423913352
Energy: 3.574192939423583
Energy: 3.568266706526761
Energy: 3.574192939423583
Energy: 3.522884416182446
Energy: 3.5262224810027205
Energy: 3.581914567871114
Energy: 3.5262224810012635
Energy: 3.5306899881088762
Energy: 3.5463164762744945
Energy: 3.5027494293451333
Energy: 3.5463164762744945
Energy: 3.567584558905665
Energy: 3.611160947862683
Energy: 3.5620605440100213
Energy: 3.6111609478641404
Energy: 3.5279491415208137
Energy: 3.6087976455372415
Energy: 3.5732476588400597
Energy: 3.608797645532869
Energy: 3.529859789986672
Energy: 3.6095813367728082
Energy: 3.580605510378394
Energy: 3.6095813367713503
Energy: 3.5822457880883425
Energy: 3.803515905305537
Energy: 3.5683661710958
Energy: 3.8035159053084517
Energy: 3.5861056264836426
Energy: 3.614554914237874
Energy: 3.5858110117151374
Energy: 3.61455491423211
Energy: 3.5844232169853196
Energy: 3.615829187545266
Energy: 3.586094970906579
Energy: 3.6158291875438078
Energy: 3.581203765519476
Energy: 3.560808744971418
Energy: 3.566522926652333
Energy: 3.560808744972875
Energy: 3.579679389428957
Energy: 3.5581832979141703
Energy: 3.5665045849034844
Energy: 3.55818329792
Energy: 3.5709133882735284
Energy: 3.563332680826326
Energy: 3.567504385265408
Energy: 3.563332680824868
Energy: 3.699580223647982
Energy: 3.5390304286502614
Energy: 3.5612804841515238
Energy: 3.5390304286502614
Energy: 3.5668036306680464
Energy: 3.538078585113547
Energy: 3.5641068496379713
Energy: 3.5380785851106324
Energy: 3.5668304086614473
Energy: 3.534661510272346
Energy: 3.7011767693824593
Energy: 3.5346615102738035
Energy: 3.563578768243165
Energy: 3.558596961375724
Energy: 3.7016413253069547
Energy: 3.558596961377182
Energy: 3.576921290674131
Energy: 3.557428404088143
Energy: 3.5810338839698588
Energy: 3.5574284040910573
Energy: 3.5570509403259702
Energy: 3.5652895356508325
Energy: 3.58114210247143
Energy: 3.5652895356493755
Energy: 3.5735661691025693
Energy: 3.623215897404447
Energy: 3.5889400595421557
Energy: 3.6232158974029898
Energy: 3.5677219006525522
Energy: 3.6191623565753464
Energy: 3.582935614741109
Energy: 3.619162356576804
Energy: 3.562278093193199
Energy: 3.624699410960593
Energy: 3.5818168669595623
Energy: 3.6246994109635073
Energy: 3.5645731312388915
Energy: 3.6144492054612583
Energy: 3.5807437847312467
Energy: 3.6144492054598
Energy: 3.560298175479835
Energy: 3.6290950351728353
Energy: 3.5443441558077557
Energy: 3.6290950351728353
Energy: 3.5691933903985453
Energy: 3.6081088269900916
Energy: 3.5710616200695413
Energy: 3.6081088269915496
Energy: 3.5668121043935614
Energy: 3.521421980097569
Energy: 3.5264351462802375
Energy: 3.521421980100484
Energy: 3.4885154883173164
Energy: 3.5288657152761362
Energy: 3.5257340562468307
Energy: 3.5288657152775937
Energy: 3.5682580388390974
Energy: 3.5701698823909376
Energy: 3.521472684260238
Energy: 3.5701698823909376
Energy: 3.5208835075922678
Energy: 3.5292838985391968
Energy: 3.4694052466695147
Energy: 3.5292838985377393
Energy: 3.525361814544681
Energy: 3.530234472030854
Energy: 3.5308183226324847
Energy: 3.530234472027939
Energy: 3.52127957816913
Energy: 3.534855111163495
Energy: 3.521153951238621
Energy: 3.5348551111664093
Energy: 3.4564547178032012
Energy: 3.529531412795365
Energy: 3.52330922723316
Energy: 3.529531412793907

minimum gb energy = 3.4564547178032012 eV
minimum distance =  2.15628924291701 Angstroms
sigma value = 15


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

Energy: 3.7026668882170877
Energy: 3.2689015767905345
Energy: 3.953147279205454
Energy: 3.945122531868269
Energy: 3.314364650916599
Energy: 3.3639861109834515
Energy: 3.3543354558516816
Energy: 3.3639861109858082
Energy: 3.3053544621754125
Energy: 3.3070899408423524
Energy: 3.3825164809064843
Energy: 3.307089940843586
Energy: 3.3016034948001405
Energy: 3.311615466547966
Energy: 3.301831394059039
Energy: 3.311615466547966
Energy: 3.356303857875457
Energy: 3.3775316673823004
Energy: 3.3554788743130044
Energy: 3.3775316673835354
Energy: 3.3391892378848285
Energy: 3.3823349064181163
Energy: 3.3690962065288983
Energy: 3.382334906411943
Energy: 3.374544162882758
Energy: 3.3792861094647444
Energy: 3.3594950144984046
Energy: 3.3792861094696827
Energy: 3.3826583401325863
Energy: 3.595623775417843
Energy: 3.394644333086955
Energy: 3.595623775420312
Energy: 3.3964689192991675
Energy: 3.3891702783799444
Energy: 3.3854557774177523
Energy: 3.3891702783947606
Energy: 3.3964055321087665
Energy: 3.3891406752334765
Energy: 3.3809338967227047
Energy: 3.3891406752334765
Energy: 3.38468502263086
Energy: 3.339567128565774
Energy: 3.3822663709262115
Energy: 3.3395671285645396
Energy: 3.3611084249754635
Energy: 3.335256287573099
Energy: 3.3937399269178035
Energy: 3.335256287579272
Energy: 3.496414432956852
Energy: 3.3400867726943275
Energy: 3.3955205832266437
Energy: 3.3400867726943275
Energy: 3.387592785937404
Energy: 3.294736476297105
Energy: 3.3762866521452715
Energy: 3.294736476299575
Energy: 3.389821141452195
Energy: 3.296739918152048
Energy: 3.3747855954301564
Energy: 3.296739918148343
Energy: 3.3890928082686362
Energy: 3.2939638505140802
Energy: 3.4922567687257304
Energy: 3.293963850511611
Energy: 3.388125865990015
Energy: 3.280597875855024
Energy: 3.504397435964289
Energy: 3.280597875858728
Energy: 3.3874052059024256
Energy: 3.2782376386340584
Energy: 3.3894707001011777
Energy: 3.2782376386303542
Energy: 3.51157293606815
Energy: 3.281328514493139
Energy: 3.3885662079419974
Energy: 3.281328514491905
Energy: 3.511262294046174
Energy: 3.295356252841636
Energy: 3.4001282313493797
Energy: 3.2953562528464615
Energy: 3.3783886908249197
Energy: 3.2948005853465654
Energy: 3.3900116228010266
Energy: 3.2948005853465654
Energy: 3.378328123219807
Energy: 3.296374484598633
Energy: 3.4920261142483
Energy: 3.296374484602338
Energy: 3.3821299879488316
Energy: 3.339694803923786
Energy: 3.4932038064773168
Energy: 3.339694803926255
Energy: 3.388828112702953
Energy: 3.333214236130803
Energy: 3.383591883459985
Energy: 3.3332142361283337
Energy: 3.378719920770726
Energy: 3.3382617498273546
Energy: 3.384135203578572
Energy: 3.338261749834763
Energy: 3.3793152818060164
Energy: 3.3963964772565545
Energy: 3.3947979573067126
Energy: 3.3963964772540853
Energy: 3.3723178921223647
Energy: 3.3941695493463055
Energy: 3.3953363862632964
Energy: 3.3941695493463055
Energy: 3.354914813506679
Energy: 3.399122964259502
Energy: 3.3841479965015666
Energy: 3.3991229642607372
Energy: 3.3562841823799117
Energy: 3.3763205454271983
Energy: 3.342825284786417
Energy: 3.3763205454222596
Energy: 3.3658884504205533
Energy: 3.3796934849182896
Energy: 3.3742291213748645
Energy: 3.3796934849108826
Energy: 3.3573141392565318
Energy: 3.3710571068220156
Energy: 3.3578160066743568
Energy: 3.371057106824485
Energy: 3.3354743910439817
Energy: 3.30503617873082
Energy: 3.3117114419154956
Energy: 3.3050361787283506
Energy: 3.3424781348574624
Energy: 3.3036545431398987
Energy: 3.304938260184035
Energy: 3.303654543136195
Energy: 3.3585733012301175
Energy: 3.386081505111965
Energy: 3.3081825798167963
Energy: 3.386081505107026
Energy: 3.3014780693582657
Energy: 3.305469438317267
Energy: 3.2724095450821173
Energy: 3.305469438314797
Energy: 3.3058230997477986
Energy: 3.310860338928173
Energy: 3.343088885341452
Energy: 3.310860338926938
Energy: 3.3715067764568114
Energy: 3.306585860601985
Energy: 3.3058453558242835
Energy: 3.306585860601985

minimum gb energy = 3.2689015767905345 eV
minimum distance =  2.16384223486118 Angstroms
sigma value = 85


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

Energy: 3.1944095178331446
Energy: 2.9806265106070082
Energy: 3.5758394983573343
Energy: 3.5780929102307426
Energy: 3.0297478190422114
Energy: 3.11856584890704
Energy: 3.106275068918404
Energy: 3.1185658489059684
Energy: 3.057483739898496
Energy: 3.062100320977037
Energy: 3.0286954647767748
Energy: 3.0621003209759667
Energy: 3.104369444985242
Energy: 3.065460006986594
Energy: 3.009571694158106
Energy: 3.065460006987665
Energy: 3.1033554357803412
Energy: 3.1098632744768033
Energy: 3.1027782461958178
Energy: 3.1098632744778736
Energy: 3.1153641534961216
Energy: 3.113925749701078
Energy: 3.100297880533821
Energy: 3.113925749701078
Energy: 3.0400448525973163
Energy: 3.117548758129168
Energy: 3.113667822151092
Energy: 3.1175487581302392
Energy: 3.147512398445707
Energy: 3.1487980705953325
Energy: 3.1501501402984253
Energy: 3.1487980705942618
Energy: 3.152726895990151
Energy: 3.10202276342927
Energy: 3.0971852136612066
Energy: 3.10202276342927
Energy: 3.152565882233132
Energy: 3.103381096266447
Energy: 3.164614057403938
Energy: 3.103381096264305
Energy: 3.148723226207129
Energy: 3.065003120576348
Energy: 3.17765229653623
Energy: 3.0650031205752772
Energy: 3.141561962614007
Energy: 3.0609685762761947
Energy: 3.182049784974122
Energy: 3.0609685762772654
Energy: 3.2644726977957133
Energy: 3.0679215263427695
Energy: 3.1798532365458896
Energy: 3.06792152634384
Energy: 3.194986447362012
Energy: 3.0425809728328908
Energy: 3.1867775593250394
Energy: 3.0425809728350326
Energy: 3.194844900648039
Energy: 3.0413413962659517
Energy: 3.182338820854426
Energy: 3.0413413962670224
Energy: 3.2031379466290275
Energy: 3.0398049296089353
Energy: 3.355693645207131
Energy: 3.0398049296078637
Energy: 3.202082881004263
Energy: 3.029851084475568
Energy: 3.223758780980324
Energy: 3.029851084474497
Energy: 3.2046975474968162
Energy: 3.0268143640598044
Energy: 3.222000235113226
Energy: 3.0268143640619463
Energy: 3.372946705643653
Energy: 3.029459311157209
Energy: 3.2215975547152342
Energy: 3.0294593111561383
Energy: 3.3733842999421357
Energy: 3.027068965292487
Energy: 3.221460268021644
Energy: 3.0270689652914164
Energy: 3.2234072801207114
Energy: 3.026170398046524
Energy: 3.222767304018498
Energy: 3.026170398046524
Energy: 3.222329223854412
Energy: 3.0288867432423157
Energy: 3.3048821905657704
Energy: 3.0288867432412445
Energy: 3.220892987893964
Energy: 3.028693336577992
Energy: 3.37310769897644
Energy: 3.028693336579063
Energy: 3.2219374621364105
Energy: 3.0263051486989756
Energy: 3.2069547061873807
Energy: 3.0263051487000467
Energy: 3.2915863579487303
Energy: 3.0311019669304002
Energy: 3.2005142420619754
Energy: 3.0311019669271873
Energy: 3.3559268439275654
Energy: 3.03949203652888
Energy: 3.1954281429577764
Energy: 3.0394920365278084
Energy: 3.1851464903317495
Energy: 3.0394680233459077
Energy: 3.195700958546139
Energy: 3.039468023346979
Energy: 3.1868020057598874
Energy: 3.2324591245805663
Energy: 3.2631315439843975
Energy: 3.2324591245773533
Energy: 3.1811842080873776
Energy: 3.061175817800014
Energy: 3.3202511015961265
Energy: 3.0611758178021558
Energy: 3.186981504062262
Energy: 3.0630856611501156
Energy: 3.1489394699981954
Energy: 3.0630856611501156
Energy: 3.1751324599741726
Energy: 3.125860152785159
Energy: 3.150379372369544
Energy: 3.1258601527873013
Energy: 3.0954951283373853
Energy: 3.10178719397983
Energy: 3.148771422679303
Energy: 3.10178719397983
Energy: 3.229099076730184
Energy: 3.1016578468945633
Energy: 3.147069617155161
Energy: 3.1016578468945633
Energy: 3.1027962649743706
Energy: 3.1098365880873327
Energy: 3.1469420772596215
Energy: 3.1098365880873327
Energy: 3.1145498632904194
Energy: 3.1177473860643126
Energy: 3.0595082159326394
Energy: 3.1177473860632423
Energy: 3.1027314010569818
Energy: 3.108057481067292
Energy: 3.1463663298194327
Energy: 3.1080574810694337
Energy: 3.0940135365459973
Energy: 3.1060653991721843
Energy: 3.110936734171968
Energy: 3.1060653991689717
Energy: 2.966615617015807
Energy: 3.0618151037276147
Energy: 3.0561427698188295
Energy: 3.061815103728686
Energy: 3.1037437013702096
Energy: 3.062050967111129
Energy: 3.0600602867761877
Energy: 3.062050967111129
Energy: 3.1038936912968795
Energy: 3.109882231442094
Energy: 3.0588722232317043
Energy: 3.109882231442094
Energy: 3.0609103622555267
Energy: 3.0645650074286084
Energy: 2.948213541893324
Energy: 3.064565007429679
Energy: 3.0586169622854604
Energy: 3.1068129219221894
Energy: 3.064000406134279
Energy: 3.1068129219243312
Energy: 2.998852520624829
Energy: 3.063867227192079
Energy: 3.0585223355207782
Energy: 3.063867227195291

minimum gb energy = 2.948213541893324 eV
minimum distance =  2.13124541024784 Angstroms
sigma value = 113


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

Energy: 0.03395956883838237
Energy: 0.03438494557532704
Energy: 2.9390018209535502
Energy: 0.4282271069032375
Energy: 0.037824454809260326
Energy: 0.42693123093182356
Energy: 0.38944644992437544
Energy: 0.42693123093100044
Energy: 0.3897368966337608
Energy: 0.4265421882005208
Energy: 0.03590518001017184
Energy: 0.4265421882005208
Energy: 0.3904122044875508
Energy: 0.43254195909615306
Energy: 0.040917686955904066
Energy: 0.43254195909615306
Energy: 0.39496057475681146
Energy: 0.42612469999855174
Energy: 0.39526288750257293
Energy: 0.42612470000019814
Energy: 0.035104158647675875
Energy: 0.42666048878516627
Energy: 0.3898165611303673
Energy: 0.42666048878516627

minimum gb energy = 0.03395956883838237 eV
minimum distance =  2.27348233297121 Angstroms
sigma value = 1