Model name: model_name=EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.658364951610565
cohesive_energy=4.002359338941917
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=180.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[1.0232253007741979e-19, 1.9428314299210798e-19, 2.53898533366614e-19, 3.0887882673895796e-19, 3.6379182869267398e-19, 4.1531142053557793e-19, 4.60053805216662e-19, 4.97378112082326e-19, 5.27651239581756e-19, 5.516999108580959e-19, 5.709148152296579e-19, 5.8641266981034e-19, 5.989897563872399e-19, 6.09229267255134e-19, 6.17571800988372e-19, 6.24308953734342e-19, 6.2962337362931995e-19, 6.33670471806804e-19, 6.365976485171219e-19, 6.38608380192792e-19, 6.3991735850277e-19, 6.4069441417026e-19, 6.410789365624199e-19, 6.41197497633336e-19, 6.41043688676472e-19, 6.404861312078399e-19, 6.39374220623844e-19, 6.375269109648419e-19, 6.34735919268414e-19, 6.308906953468139e-19, 6.2599444355331e-19, 6.200615834776079e-19, 6.1308089988327e-19, 6.04855325044314e-19, 5.949570777994619e-19, 5.82825396326814e-19, 5.675486421216239e-19, 5.47124094391392e-19, 5.17930833943278e-19, 4.751975787612299e-19, 4.1413862723948997e-19, 3.3286821747983995e-19, 2.31748441401564e-19, 1.152609074852868e-19, -8.68060902477834e-21, -1.542844828889712e-19, -3.48524687547288e-19, -6.210036633383999e-19, -1.04629343995053e-18, -1.7621539709049e-18, -2.98863620599824e-18, -5.1358733308850395e-18, -9.088186738701599e-18, -1.69832325380634e-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: 0.01507161147229563
Energy: 0.01588503335222215
Energy: 0.01607611234170372
Energy: 0.016106708993501744
Energy: 0.5554935109607381
Energy: 0.0201134769125883
Energy: 0.015885033349840462
Energy: 0.028691928263231945
Energy: 0.031158213304656422
Energy: -5.034122371861216
Energy: 0.029561614196666572
Energy: 0.02828908461253587
Energy: 0.016076112340512875
Energy: 0.030981541395723674
Energy: 0.02848492210075633
Energy: 0.015923673770259772
Energy: 0.028228137482058515
Energy: 0.029381289997984034
Energy: 0.016106708993195527
Energy: -5.065827081635728
Energy: 0.015923673769647338
Energy: 0.016647777295878317
Energy: -5.197529731522659
Energy: 0.016000686296381586
Energy: 0.5554934577868239
Energy: 0.029561808488755347
Energy: 0.02822554957069934
Energy: -5.047734369582803
Energy: 0.031142699902906808
Energy: 0.027872498242160527
Energy: 0.02011347691289452
Energy: 0.028282246721448457
Energy: 0.029385674535994392
Energy: 0.016000686295462935
Energy: 0.027841466507709526
Energy: 0.015752852836596762

minimum gb energy = -5.197529731522659 eV
minimum distance =  2.57327931110217 Angstroms
sigma value = 1


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

Energy: 0.6858993907036494
Energy: -2.535143214043633
Energy: -2.7992184250321994
Energy: -2.4418350684028867
Energy: -4.152914094793096
Energy: -2.8364342741299975
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Energy: -2.497737141354919
Energy: -3.066129729752289
Energy: -4.4778880752339
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Energy: -2.7901248557463316
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Energy: -2.7373752040359416
Energy: -3.0164909489923426
Energy: -2.683719214243076
Energy: -3.1755099479176514
Energy: -3.949471862560468
Energy: -2.8894089499357505
Energy: -2.8104637915958084
Energy: -2.5906437270027505
Energy: -2.7002546316897678
Energy: -4.665345985356371
Energy: -2.641246081405451
Energy: -4.239270602291885
Energy: -3.1263729709455528
Energy: -2.7478753617362184
Energy: -2.529489938020459
Energy: -2.4743238799114438
Energy: -4.398772319992434
Energy: -3.3115240345907053
Energy: -2.520489321947095
Energy: -2.6387064575121904
Energy: -2.8691316546464525
Energy: -2.8661302603205967
Energy: -3.5748523122560965
Energy: -2.8418253879734316
Energy: -2.933610851182438
Energy: -2.527203202179347
Energy: -3.334813133430238
Energy: -3.26989011346458
Energy: -2.58511349183225
Energy: -3.6827373783000725

minimum gb energy = -5.407030473786075 eV
minimum distance =  2.30256971463213 Angstroms
sigma value = 33


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

Energy: 0.7907958850460703
Energy: -1.8365404909333505
Energy: -1.6230337397903898
Energy: -1.6567900771571358
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Energy: -1.8954989563706304
Energy: -1.9640418763884688
Energy: -1.965774125458909
Energy: -1.922021990787977

minimum gb energy = -5.701691061425356 eV
minimum distance =  2.32668654270293 Angstroms
sigma value = 51


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

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Energy: -2.49953938225937
Energy: -1.736091974887264
Energy: -1.6808376993877225
Energy: 0.6332839332324671
Energy: -1.5659006668994697
Energy: -1.7115319294217557
Energy: -1.8827991277906093
Energy: -1.613004965258446
Energy: -1.560798760157515
Energy: -1.5853720392954187
Energy: -1.7818426740996576
Energy: -1.6891818579792135
Energy: -1.8388385674193088
Energy: -1.6951443429551347
Energy: -1.580859854441041

minimum gb energy = -2.6705940742293004 eV
minimum distance =  2.29212897097618 Angstroms
sigma value = 19


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

Energy: 0.6396298436072769
Energy: 0.21852968499919248
Energy: -1.3764932562564243
Energy: -0.9200801053835811
Energy: -1.7512424399067021
Energy: -1.3551843768460867
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Energy: -0.4442169926831087
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Energy: -1.284996820601217
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Energy: -0.42222322918235283
Energy: -0.4302560432398931
Energy: -0.21549057803659652
Energy: -0.3979234104605344
Energy: -1.4831578088529425
Energy: -1.636902271605943
Energy: -1.5414055063191145
Energy: -1.581794969954941
Energy: -1.6644568860717217
Energy: -1.8226098221756915
Energy: -0.7256670188037347
Energy: -1.4087748577914943
Energy: -1.2221645206737488
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Energy: -1.639352043570496
Energy: -1.2797013146045706
Energy: -2.121587865731134
Energy: -1.6669077094324174
Energy: -1.5438379988377022
Energy: -1.4393564904610952
Energy: -1.3826938175954893
Energy: -1.5436244732754656
Energy: -2.0513808937369507
Energy: -1.6916174478777215
Energy: -1.69206754473671
Energy: -1.8627662410585741
Energy: -1.6909940434249566
Energy: -1.6914765204990738
Energy: -1.4953899987384456
Energy: -0.9781418951280701
Energy: -1.1587857493781186
Energy: -1.878271271623305
Energy: -0.595167870116202
Energy: -1.6279954913982768
Energy: -1.532398094977065
Energy: -1.6348876539606432
Energy: -1.6356194528566315
Energy: -0.4849460546343439
Energy: -1.6358588581119093
Energy: -0.432753520381566
Energy: -1.7603686747982918
Energy: -1.5824341353212599
Energy: -0.4118098747317538
Energy: -1.7662324261140014
Energy: -1.5844969683588797
Energy: -0.4248151717989602
Energy: -1.7073208436678788
Energy: -1.5920322904375492
Energy: -1.5905771534232893
Energy: -0.42253380504019233
Energy: -1.7132007833603846
Energy: -0.4010872712602074
Energy: 0.5973224415396355
Energy: -0.7326000535346944
Energy: -0.1272800267125851
Energy: -1.3654484658131603
Energy: -1.492952610111878
Energy: -0.0645386425244673

minimum gb energy = -2.121587865731134 eV
minimum distance =  2.30880509026897 Angstroms
sigma value = 27


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

Energy: 0.6457495084156628
Energy: -1.7157709501792306
Energy: -1.736081406914041
Energy: -1.2422875159743945
Energy: -2.210897857397834
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Energy: -1.3587630926293426
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Energy: -1.9725614685571697
Energy: -1.471636061471148
Energy: -2.1831845172099933
Energy: -1.7136182835175537
Energy: -1.9346505643535292
Energy: -2.178277304645505
Energy: -1.4691192250404173
Energy: -1.890377626015391
Energy: -1.9250678149501046
Energy: -1.5486853584916132
Energy: -1.177531388432712
Energy: -1.5370115664212838
Energy: -2.127548623977085
Energy: -2.0255405117426886
Energy: -1.6462351425202537
Energy: -2.1089895568782726
Energy: -1.9452630653324983
Energy: -1.9233440085721705
Energy: -1.8048488190743823
Energy: -1.3975181376265247
Energy: -1.7633442985677732
Energy: -2.206591334136668
Energy: -0.7535379371064688
Energy: -1.9700164536862772
Energy: -2.0860793865763507
Energy: -1.6393042845606531
Energy: -1.790487230457694
Energy: -1.8366117240193274
Energy: -0.7872743655210672
Energy: -2.1829585192594894
Energy: -2.1063381924370645
Energy: -1.8354790828186087
Energy: -2.074962983279385
Energy: -2.1594714209600294
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Energy: -1.7311772302541437
Energy: -2.175081037649361
Energy: -1.7613717433470852
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Energy: -0.7913523027805891
Energy: -1.6918473614041665
Energy: -1.9720608910003128
Energy: -1.746814768072781
Energy: -1.8059711457102376
Energy: -2.0622042586731415
Energy: -0.9856089987981104
Energy: -2.054390612993083
Energy: -2.0523817896324945
Energy: -1.7331220811336128
Energy: -2.2049168400554975
Energy: -1.693196635477349
Energy: -0.9032435812228182
Energy: -1.8639792294155064
Energy: -1.9560579403730523
Energy: -1.9021697670183695
Energy: -2.0003905405820026
Energy: -1.923451118068632
Energy: -1.1787385611442944
Energy: -1.7913036054268452
Energy: -1.9148376924241741
Energy: -1.2306203175989596
Energy: -2.1598927418437635
Energy: -1.6227896797718877

minimum gb energy = -2.2483533388132857 eV
minimum distance =  2.33581161059724 Angstroms
sigma value = 9


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

Energy: -2.7985270462573313
Energy: -3.0351843561788927
Energy: -2.581337864474562
Energy: -2.5637993988524155
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Energy: -2.827295872833218
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Energy: -2.9465919716055593
Energy: -2.8942559030427923
Energy: -2.537130287053933
Energy: -2.496248743215551
Energy: -2.8265079181116337
Energy: -2.6071155257757805
Energy: -2.5867089850267364
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Energy: -2.984984709571773
Energy: -2.9807617520722363
Energy: -3.0340743920242437
Energy: -2.8279536709891593

minimum gb energy = -6.664645485858955 eV
minimum distance =  2.32810864567285 Angstroms
sigma value = 57


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

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Energy: -2.217290153247455
Energy: -1.9676681452647073
Energy: -2.016841739346744
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Energy: -0.18323060774934471
Energy: -0.5136909550545229
Energy: -0.4478407503643685
Energy: -0.29408309429786395
Energy: -0.47017782196146146
Energy: -1.966787750221205
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Energy: -0.4476212440027312
Energy: -2.3909234938625388
Energy: -0.2988172018918801
Energy: -0.46107557364824225
Energy: -0.45944655314054467
Energy: -2.2800061591671565
Energy: -0.49908205227114233
Energy: -2.3337825639888803
Energy: -0.4360168376556084
Energy: -0.5572003268599354
Energy: -0.5872697712022357
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Energy: -0.4525790657078288
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Energy: -0.8397210654823866
Energy: -1.0592312929093868
Energy: -1.8322205532505655
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Energy: -0.9967933198357455
Energy: -2.032721042090318
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Energy: -0.5709087026571905
Energy: -0.5487452284430456
Energy: -0.4933908580043222
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Energy: -0.5722205114555463
Energy: -0.5686091457570042
Energy: -2.3480215770472603
Energy: -1.9970532218619585
Energy: -0.7169340364417521
Energy: -1.9800474483818786
Energy: -2.199271560312913
Energy: -0.7613081000679482
Energy: -0.5538677081883498
Energy: -0.5551247949292031
Energy: -0.4556036734280855
Energy: -2.3897026595294593
Energy: -0.5580750258753239
Energy: -0.7907369009616967
Energy: -0.33699942090107354
Energy: -0.49827032201896704
Energy: -0.39292560107117924
Energy: -0.34066005699046653
Energy: -0.3815283339972385
Energy: -0.6868010722049765
Energy: -0.39902379617131417
Energy: -0.39306816086273677
Energy: -0.35644803795997876
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Energy: -0.4402489488705418
Energy: -2.3459663371057866
Energy: -0.4540296439928264
Energy: -0.46197118737937465

minimum gb energy = -2.396122464253078 eV
minimum distance =  2.36839840019976 Angstroms
sigma value = 11


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

Energy: -3.6350968115480278
Energy: -3.3897744380747707
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Energy: -4.004108326604062
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Energy: -3.908523001499137
Energy: -4.02115568431213
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Energy: -3.6567493656361383
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Energy: -3.31452784449249
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Energy: -3.8112360520181916
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Energy: -3.706952635385085
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Energy: -3.5367225724049547
Energy: -3.509945538669967
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Energy: -3.340041620246912
Energy: -3.2037944977913986
Energy: -3.280744322098185
Energy: -3.663701260895006
Energy: -4.181499187702516
Energy: -3.1674285825223865
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Energy: -3.507609183838782
Energy: -3.4391017770793946
Energy: -3.6008303368515375
Energy: -3.9264526052902675
Energy: -3.585146999884451
Energy: -3.2373216302014223
Energy: -3.7629043817272536
Energy: -3.218129114376816
Energy: -4.231986034376999
Energy: -4.080466891161236
Energy: -3.8050470770245046
Energy: -4.427266096475059
Energy: -3.6649494859868197
Energy: -3.548050972479743
Energy: -4.059972969015433
Energy: -3.9769016743889516
Energy: -3.8809868510702685
Energy: -3.9838147440146945
Energy: -4.123288935322394
Energy: -2.977371013020507
Energy: -3.3489142109445367
Energy: -4.1580291235065925
Energy: -3.8763380213921796
Energy: -3.8537905525054192
Energy: -3.704963172449652

minimum gb energy = -5.018696881770638 eV
minimum distance =  2.3087642315268 Angstroms
sigma value = 41


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

Energy: -1.5013309465368248
Energy: -1.907450636876662
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Energy: -1.8413421246994237
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Energy: -1.5671557931163356
Energy: -2.2169524331970627
Energy: -1.850427095654702
Energy: -1.7283205188101423

minimum gb energy = -3.3456680650746806 eV
minimum distance =  2.30391050025366 Angstroms
sigma value = 33


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

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minimum gb energy = -4.607686381503534 eV
minimum distance =  2.32270248629333 Angstroms
sigma value = 67


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

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Energy: -1.6377288477154446

minimum gb energy = -1.993446784578319 eV
minimum distance =  2.37409275631455 Angstroms
sigma value = 3


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

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minimum gb energy = -7.292375774093286 eV
minimum distance =  2.29680361023877 Angstroms
sigma value = 81


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

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Energy: -4.766240537531166
Energy: -3.994902088120286
Energy: -3.8098713128055546
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Energy: -3.9712811731992064
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Energy: -3.8936514523074575
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Energy: -1.7731457555563002
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Energy: -2.66281353139279
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Energy: -1.7749676473531906
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Energy: -3.878312571494417
Energy: -2.7997176905391923
Energy: -2.577556413383957
Energy: -3.4433513320504194
Energy: -3.1019351200037653
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Energy: -4.353210999760556
Energy: -4.2237732182017105
Energy: -5.0864653223157665
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Energy: -2.4841057807376257
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Energy: -2.6670357749960063
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Energy: -3.490672380399068
Energy: -3.970626438117957
Energy: -4.8767927320920945
Energy: -2.6423582922225286
Energy: -4.735606367423612
Energy: -4.02000267240718
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Energy: -2.5767537665345657
Energy: -3.054524243368205
Energy: -2.9725143960995832
Energy: -3.0089794531839296
Energy: -3.21806969103989
Energy: -2.9092443290525307
Energy: -2.6104821789791135
Energy: -4.172918783535953
Energy: -4.54870312173998
Energy: -3.894095748513165
Energy: -4.988797606609153
Energy: -4.355160566858959
Energy: -2.9626854188412315
Energy: -2.8732573978766918
Energy: -2.879666835807881
Energy: -2.9411027237899323
Energy: -2.611912932140339
Energy: -2.2013545652162545
Energy: -2.2431111147514464
Energy: -2.344784364758533
Energy: -1.648211014429798
Energy: -2.0407752879766843
Energy: -3.6456118999018092
Energy: -1.6270838734926119

minimum gb energy = -5.145118748568361 eV
minimum distance =  2.3886260657931 Angstroms
sigma value = 43


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

Energy: -1.4029317447109975
Energy: -1.4156415674037781
Energy: -1.3977577235924215
Energy: -3.399580119741215
Energy: -1.258583504247939
Energy: -3.404474946946289
Energy: -2.0877689075571197
Energy: -1.820849369301251
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Energy: -2.7455484393978264
Energy: -1.778667608815359
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Energy: -3.4879077681820374
Energy: -2.002861882434557
Energy: -2.287827672015765
Energy: -2.027957566880061
Energy: -2.2040103757656295
Energy: -2.874711437471081
Energy: -3.4151732058748743
Energy: -2.1150632372267277
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Energy: -2.2296535163496296
Energy: -2.219669795742975
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Energy: -1.6794021070510305
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Energy: -1.9990343508531478
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Energy: -1.8503293250094794
Energy: -2.0350353984188008
Energy: -2.0753720587517637
Energy: -2.0156641652540968
Energy: -3.2946143192060164
Energy: -1.966731573325364
Energy: -1.9712990845608236
Energy: -2.0003697254217383
Energy: -1.8637091697060193
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Energy: -2.3052709177060464
Energy: -1.7693934969055998
Energy: -1.9218769018059
Energy: -1.9437505730104552
Energy: -2.954137463397677
Energy: -3.371477065690552
Energy: -1.9536075301727995
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Energy: -3.3239151596048986
Energy: -1.9147254632219364
Energy: -2.330723669641319
Energy: -2.052202729784374
Energy: -2.1627695882455202
Energy: -2.4891436002825573
Energy: -1.9399165128207072
Energy: -1.904587369200136
Energy: -1.974356059166627
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Energy: -1.6810401301443652
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Energy: -3.640867888811721
Energy: -2.094938901017731
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Energy: -3.358110582172818
Energy: -3.0498294495842475
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Energy: -3.3620798296536845
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Energy: -1.700133104876196
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Energy: -1.7933845188573987
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Energy: -2.857935692826026
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Energy: -1.8681844849315539
Energy: -2.324375471231963
Energy: -1.7232412257084726
Energy: -1.7673646780810084
Energy: -1.591818974946664
Energy: -2.772838786925041
Energy: -1.3950105073934775
Energy: -2.7864455290514547
Energy: -2.769830927239932
Energy: -2.2296371988172496
Energy: -2.3218332469331644
Energy: -2.4801971882935514
Energy: -2.0288104679337646
Energy: -1.703788107450218
Energy: -2.3199635364319846
Energy: -2.009866739503166
Energy: -3.6366622056386966
Energy: -3.7227073208810526
Energy: -1.7610215474109456
Energy: -3.231562523232657
Energy: -3.358328643204213
Energy: -1.8850940022365321
Energy: -1.8283566616314264
Energy: -1.7715185951371413
Energy: -1.9587626839299064
Energy: -1.9316738603301273
Energy: -1.8834980215256494
Energy: -2.25756204306116
Energy: -1.9329163259529936
Energy: -2.297629696070985
Energy: -2.3508631796533606
Energy: -3.008053068613272
Energy: -1.6818975831234413
Energy: -2.256003226574948
Energy: -1.8048319718796075
Energy: -1.8995571774300828
Energy: -1.7409756929445286
Energy: -1.889487344909092
Energy: -1.6933067753734588
Energy: -2.180734381299841
Energy: -2.6246812179782926
Energy: -1.7842457371907914
Energy: -2.796220825369761
Energy: -2.795356127074262
Energy: -1.7613956890997131
Energy: -1.8219498926040165
Energy: -3.3624827631892766
Energy: -2.970237780912983
Energy: -1.539710447175799
Energy: -3.630701866352275
Energy: -1.7776417606135604
Energy: -1.9921617642047864
Energy: -1.3980492579460941
Energy: -1.4686265156178566
Energy: -1.6533027534722082
Energy: -1.7204747256507982
Energy: -1.7846569263853747
Energy: -1.7371255200097884
Energy: -1.4187352415698882
Energy: -1.568925021588568
Energy: -2.066661647382823
Energy: -1.5799281453899843
Energy: -1.4432712584650667

minimum gb energy = -3.7227073208810526 eV
minimum distance =  2.33035384485839 Angstroms
sigma value = 57


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

Energy: -2.1640799274456572
Energy: -2.1338378089397048
Energy: -2.1401551726134063
Energy: -1.7360336802640792
Energy: -2.1458137615102477
Energy: -2.007955753140027
Energy: -2.869870677980784
Energy: -2.9917656663942935
Energy: -2.641253425282717
Energy: -2.897507723192641
Energy: -2.294800860958565
Energy: -2.5830217835964255
Energy: -2.832664692678692
Energy: -1.9840737226450025
Energy: -2.102117929684606
Energy: -2.927236989019127
Energy: -1.9213820664669392
Energy: -2.119413827530046
Energy: -2.698053015213662
Energy: -1.6742112851252398
Energy: -2.7501169312731903
Energy: -1.971564154333558
Energy: -2.8097624037385613
Energy: -2.6259356617208196
Energy: -2.9787485491056276
Energy: -2.9708495703941384
Energy: -3.0788751872370725
Energy: -3.1496382786495265
Energy: -2.5372977014351155
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Energy: -2.857966466831116
Energy: -2.7780745199449477
Energy: -2.290153137882647
Energy: -2.889057985565828
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Energy: -3.584689205260758
Energy: -2.272452701759883
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Energy: -2.507619451266706
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Energy: -2.006924164549893
Energy: -2.4005505948974792
Energy: -3.050782930568444
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Energy: -1.8272131323979088
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Energy: -2.0054996381556403
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Energy: -1.9315694501181881
Energy: -2.1685797766965025
Energy: -2.9245920368738854
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Energy: -2.0159616659591264
Energy: -2.8062506455973715
Energy: -2.1409305620709485
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Energy: -2.016675970018386
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Energy: -3.004325735618142
Energy: -1.9801319693954014
Energy: -2.246709930788431
Energy: -2.9503530548480428
Energy: -2.0286430709297436
Energy: -2.1386666123118023
Energy: -2.9800649648368296
Energy: -2.067358220396668
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Energy: -2.5057005877894643
Energy: -3.0177799680445916
Energy: -3.1794415585580937
Energy: -2.5188541847881654
Energy: -3.7462211818516966
Energy: -2.4869589873968296
Energy: -2.4045001743730907
Energy: -2.9150163506136533
Energy: -2.3073107739492347
Energy: -2.8325627057740324
Energy: -3.1563373884905173
Energy: -1.9384265767792515
Energy: -2.4722738076342017
Energy: -2.8437040140151177
Energy: -2.0161673115472056
Energy: -2.6583411567760167
Energy: -3.3129810259976953
Energy: -2.1053450813078554
Energy: -2.2005146384711765
Energy: -2.6735475307001026
Energy: -2.0490063271281462
Energy: -3.1400943521079103
Energy: -2.973207605810602
Energy: -2.4180244637729116
Energy: -2.918103908549869
Energy: -2.6041780996223984
Energy: -1.931781673933009
Energy: -1.836990103794869
Energy: -2.0504302688081046
Energy: -3.485552980447428
Energy: -1.7054144834064375
Energy: -2.9955393143740574
Energy: -2.9265626441442043
Energy: -2.539286245556209
Energy: -2.6121719439876045
Energy: -2.8794336373195755
Energy: -2.212855916337222
Energy: -2.2636408144100755
Energy: -2.4679334956579777
Energy: -2.201632867456433
Energy: -1.5331181922088177
Energy: -2.413310970524344
Energy: -2.210490746768031

minimum gb energy = -3.8040541954574567 eV
minimum distance =  2.34791708282948 Angstroms
sigma value = 17


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

Energy: -3.0435982466941742
Energy: -2.367422926561553
Energy: -2.360981996100441
Energy: -2.144169696662683
Energy: -2.045518193970331
Energy: -1.8254927894618767
Energy: -3.592382977377403
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Energy: -1.9909266290615806
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Energy: -2.1824903040243546
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Energy: -1.964596942680175
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Energy: -2.2173477723715034
Energy: -2.0440682421582745
Energy: -1.9781475420204078
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Energy: -2.282354107857032
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Energy: -2.2345552699853832
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Energy: -2.2939550667255633
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Energy: -2.009662687415142
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Energy: -2.0200857587834307
Energy: -2.376651709033637
Energy: -2.218935750320829
Energy: -2.1500923643330316
Energy: -2.721602744102324
Energy: -3.4004630391891686
Energy: -2.6959077893918817
Energy: -2.1013729484402304
Energy: -3.237657533248975
Energy: -2.425910381363913
Energy: -2.242687524987927
Energy: -3.140302205557391
Energy: -2.351492497279409
Energy: -2.619881226847599
Energy: -2.025734273836117
Energy: -2.1100584978143226
Energy: -1.9410270844744968
Energy: -3.1189066449762715
Energy: -2.1579051495605777
Energy: -2.2588384287176186
Energy: -2.3450445511761444
Energy: -2.0174923173010924
Energy: -2.231633604849334
Energy: -3.2734757969395267
Energy: -2.1493511954881566
Energy: -2.007299546948757
Energy: -2.257071140153412
Energy: -2.0795950279906785
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Energy: -2.9162744647228913
Energy: -2.18927329386403
Energy: -2.3076895582514734
Energy: -2.0007880085252183
Energy: -2.1969342863249235
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Energy: -2.9380835231442357
Energy: -2.3907087264652005
Energy: -2.3441737239051887
Energy: -1.8007518624957428
Energy: -2.4332246963668878
Energy: -2.2735913293131422
Energy: -3.5161677683972115
Energy: -2.283920453222076
Energy: -2.1172525767085313
Energy: -2.022665834583881
Energy: -2.151319970977092
Energy: -2.0473207697007325
Energy: -3.5320448318988875
Energy: -2.219084854447281
Energy: -2.3814959772573694
Energy: -2.153207241833623
Energy: -2.1120076297128016
Energy: -2.0951999973381796
Energy: -3.0552850636265934
Energy: -2.227661926743731
Energy: -2.1354279175520055
Energy: -2.2582626977875444
Energy: -2.187140710278813
Energy: -2.180707015252319
Energy: -2.568648040958371
Energy: -2.4152879544799895
Energy: -2.228349929994869
Energy: -1.97025523023005
Energy: -2.3250723346110758
Energy: -1.948722035107459

minimum gb energy = -3.592382977377403 eV
minimum distance =  2.29421957523555 Angstroms
sigma value = 17


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

Energy: -3.684926917195167
Energy: -2.954706300685864
Energy: -2.798566510428165
Energy: -3.393833628226809
Energy: -2.8290649826405536
Energy: -2.798582868364812
Energy: -3.6958979406746977
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Energy: -3.614977241746136
Energy: -2.879796320252094
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Energy: -3.0816369493944276
Energy: -2.74116761173275
Energy: -3.0332569643029523
Energy: -4.410692761087584
Energy: -3.2125884162295377
Energy: -3.044475237341905
Energy: -3.427676286590162
Energy: -3.1359849481137227
Energy: -2.830906524597611
Energy: -4.6392717976866775
Energy: -3.080665869333978
Energy: -2.9688438776612243
Energy: -3.464478031630561
Energy: -2.926556214326934
Energy: -2.918200531003087
Energy: -4.579553566297718
Energy: -3.1357784006133995
Energy: -2.8869061716129583
Energy: -2.9243985867040054
Energy: -3.172553092661136
Energy: -2.831085719089292
Energy: -4.7661742385106844
Energy: -3.2045324211072184
Energy: -3.1715038140660017
Energy: -3.45035532066022
Energy: -2.721970375901558
Energy: -3.01641202927557
Energy: -4.33940451500782
Energy: -3.072688179916424
Energy: -2.960081633685679
Energy: -2.930407763347302
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Energy: -3.45466916361444
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Energy: -3.0034525840260913
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Energy: -2.953382188247059
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Energy: -2.932043863428548
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Energy: -3.8746169420073113
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Energy: -3.1761992855598558
Energy: -3.2070420057348836
Energy: -2.5765701853369083
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Energy: -3.819590103037339
Energy: -2.7602365226469465
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Energy: -2.9167931906090883
Energy: -2.56695737966758
Energy: -3.257407800820729
Energy: -3.1266892835285427

minimum gb energy = -5.007378726117892 eV
minimum distance =  2.33768862980197 Angstroms
sigma value = 57


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

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Energy: -4.754062192492371
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Energy: -3.9631454929189194
Energy: -3.5811711794565433
Energy: -4.4402239157773735
Energy: -3.845384622167849
Energy: -3.857953048479555
Energy: -4.4843995193573285
Energy: -4.707564407867293
Energy: -4.552715296030723
Energy: -4.478328550602504
Energy: -4.711852098224764
Energy: -4.360820208941113
Energy: -4.109359737066777
Energy: -4.091736164138256
Energy: -4.191054762347425
Energy: -4.283606107675644
Energy: -4.044151581351646
Energy: -4.100393100116491
Energy: -3.83367711266379
Energy: -3.7467179001743496
Energy: -3.920219947763333
Energy: -4.024021219858792
Energy: -4.074227355239913
Energy: -4.2664514120851145
Energy: -4.226680774772738
Energy: -4.140585893550155
Energy: -4.252728054750016
Energy: -4.2854616891857935
Energy: -3.9739094535446187
Energy: -4.52350635682014
Energy: -4.411811002924047
Energy: -4.360578394301579
Energy: -3.6070425380190496
Energy: -4.4443367037558605
Energy: -3.768113808913998

minimum gb energy = -6.118732873712738 eV
minimum distance =  2.31335174279501 Angstroms
sigma value = 43


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

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Energy: -2.331342722420666
Energy: -2.9226588401648694
Energy: -3.0672338183042074
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Energy: -3.5236339215226233
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Energy: -3.4173356200361766
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Energy: -3.6752798820742227
Energy: -3.5584552963405587
Energy: -3.166668166651348
Energy: -3.5212004558721866
Energy: -3.259990959006916
Energy: -2.185906696619703
Energy: -3.27632104632833
Energy: -2.9952911362152856
Energy: -2.3326918907440723
Energy: -3.589264814455505
Energy: -2.6666297083467594
Energy: -2.624626039867603
Energy: -2.429620181576274
Energy: -3.2616316916098027
Energy: -2.6775657574517755
Energy: -2.4794435286310454
Energy: -2.724382726430021
Energy: -2.9770734743703113
Energy: -3.362223866950173
Energy: -3.3615678286554247
Energy: -2.9734159809198806
Energy: -3.0325187824721214
Energy: -2.7476180402866555
Energy: -2.230493590237044
Energy: -3.339736603833136
Energy: -2.578633858696777
Energy: -2.320149571826093
Energy: -2.8822109554936293
Energy: -2.657443042141671
Energy: -2.6483543494669277
Energy: -3.112487369916445
Energy: -2.721264035714861
Energy: -2.4344183162013353
Energy: -2.409620015787793

minimum gb energy = -4.567245162744124 eV
minimum distance =  2.3145214539042 Angstroms
sigma value = 81


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

Energy: 0.008948857413234219
Energy: -0.07423320242004323
Energy: -0.07372306824625476
Energy: 0.010159879430088477
Energy: -0.06138011747272117
Energy: -0.07363485239369288
Energy: -0.13188056441041013
Energy: 0.010774095820116455
Energy: 0.010037211038314982
Energy: -0.11102845194978558
Energy: 0.01071568703675358
Energy: -0.17343137670151784
Energy: -0.04155185121700082
Energy: -0.07040089554632303
Energy: -0.07626779712731926
Energy: -0.10632109549432898
Energy: -0.07017093130941036
Energy: -0.0762095060445406
Energy: 0.01047149481234318
Energy: -0.0696015159793035
Energy: -0.06922450100137416
Energy: 0.010595966474742436
Energy: -0.07009524535664809
Energy: -0.07648950057793791
Energy: -0.13210630241663746
Energy: -0.10619361047441668
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Energy: -0.06829756811604315
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Energy: -0.06361077978289177
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Energy: 0.010526337215028712
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Energy: -0.07449097424735696
Energy: -0.12523655635112727
Energy: 0.010149093349323991
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Energy: -0.15926203270869585
Energy: 0.010743814594823754
Energy: -0.06585025543676482
Energy: -0.04178576762875449
Energy: -0.02789533254247878
Energy: -0.07603793772166985
Energy: -0.1059763155419167
Energy: -0.02773537281422681
Energy: -0.07630191069299555
Energy: 0.01003123449779192
Energy: -0.0699766082210221
Energy: -0.06946128699621194
Energy: 0.010257505356593675
Energy: -0.06979192409258461
Energy: -0.06932769665601635
Energy: -0.13261162813263977
Energy: -0.10630931755938748
Energy: -0.10930005882502636
Energy: -0.06917647675656217
Energy: -0.10434256292871467
Energy: -0.0648153319442767

minimum gb energy = -0.17343137670151784 eV
minimum distance =  2.43816035409643 Angstroms
sigma value = 3


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

Energy: -1.4645499517387162
Energy: -2.1365170760397003
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Energy: -1.759554570158763
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Energy: -3.794815358520479
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Energy: -2.9282489905708133
Energy: -2.4841271333987343
Energy: -2.4204801052243967
Energy: -3.5319394669931317

minimum gb energy = -4.598188429655001 eV
minimum distance =  2.32897041885001 Angstroms
sigma value = 67


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

Energy: -2.3054762714455164
Energy: -3.605337043041682
Energy: -2.9593068058052223
Energy: -1.5769603844925715
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Energy: -4.2758839508131885
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Energy: -6.60051174616774
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Energy: -4.159360424571892
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Energy: -3.8945663696055934
Energy: -5.149009111066571
Energy: -4.143615491579181
Energy: -4.682949166857168
Energy: -4.744366586207715

minimum gb energy = -7.070840440830883 eV
minimum distance =  2.31822029555674 Angstroms
sigma value = 33


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

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Energy: -3.0850489263147427
Energy: -3.0449287617626926
Energy: -3.1341805360874058
Energy: -3.068337855339561
Energy: -3.079480470465322
Energy: -4.096115543296857
Energy: -3.306427862930705
Energy: -2.3712413575390254
Energy: -2.9463196552864477
Energy: -3.836089413687134
Energy: -2.980110525105901
Energy: -2.516707485593564
Energy: -2.857181628436955
Energy: -3.2228201214386747
Energy: -3.114576817891533
Energy: -2.7975469216712288
Energy: -2.822534268821252
Energy: -3.341862538490787
Energy: -2.6288131249745548
Energy: -4.356977704109961
Energy: -3.0222971365611864
Energy: -2.9268961115070513
Energy: -2.7664716362593578
Energy: -3.0236889410077383
Energy: -2.7400897869771783
Energy: -2.6381929107567315
Energy: -4.019500271259292
Energy: -1.4536053696461764
Energy: -2.1616312747947473
Energy: -2.7379208735866647
Energy: -4.382926639420149
Energy: -2.3453772602172087
Energy: -4.1291740286974505

minimum gb energy = -5.9308175506825425 eV
minimum distance =  2.25870549748833 Angstroms
sigma value = 41


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

Energy: -2.2071224469278787
Energy: -1.4296373063635273
Energy: -1.4687952957377888
Energy: -2.635334008885923
Energy: -1.9162822654220455
Energy: -1.4471653262398063
Energy: -2.075181608542276
Energy: -2.8242728843010036
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Energy: -2.517753420475856
Energy: -2.0878154698864693
Energy: -2.4253994970887773
Energy: -1.639598595268639
Energy: -2.582498691393487
Energy: -2.4703238001202372
Energy: -2.353031521397845
Energy: -2.1040010376387026
Energy: -2.808944654924666
Energy: -2.838717898392558
Energy: -2.6527607867890737
Energy: -1.9957670722633092
Energy: -2.593633584998952
Energy: -2.5404472715235573
Energy: -2.4958134358405926
Energy: -2.363247145485872
Energy: -2.415472494031158
Energy: -2.519489806517681
Energy: -2.82872436652096
Energy: -2.1335153679160355
Energy: -2.3082361871391592
Energy: -3.481785575552081
Energy: -1.8207316274428698
Energy: -1.814500182555745
Energy: -2.844538289582479
Energy: -1.6886828974657409
Energy: -2.1556601755754365
Energy: -1.3157641764499601
Energy: -2.999441732586877
Energy: -2.241112315124997
Energy: -1.5952664929888334
Energy: -2.290483740413632
Energy: -2.454323923049579
Energy: -2.013187982408507
Energy: -2.416276413045666
Energy: -2.666428713333292
Energy: -2.394247414994255
Energy: -2.8986385693239067
Energy: -2.675197276849357
Energy: -2.764930825639134
Energy: -2.7423513524758834
Energy: -2.7979262003166645
Energy: -2.8076163414498003
Energy: -2.888553386354921
Energy: -2.964610753025878
Energy: -2.7800724722932193
Energy: -1.958266154103651
Energy: -2.464488870523406
Energy: -2.702894170296378
Energy: -1.7086986763463106
Energy: -2.708136193637911
Energy: -3.0166444540248407
Energy: -2.7411087482580343
Energy: -2.454003536982876
Energy: -2.6358814703122553
Energy: -2.4685935574086395
Energy: -2.6042677579835147
Energy: -1.7930726548714764
Energy: -3.1076797879229017
Energy: -1.3975717014464664
Energy: -2.1451215186367714
Energy: -3.0869822693283324
Energy: -1.9442353652124802
Energy: -2.350336459252251
Energy: -2.5978349366712075
Energy: -2.5604661760240517
Energy: -2.4314395177642907
Energy: -2.059198511830199
Energy: -2.608577605892761
Energy: -3.7127552318290054
Energy: -2.0767240440920665
Energy: -1.5143536581591732
Energy: -2.9635420960756265
Energy: -1.8831453310552222
Energy: -1.6292383977372187

minimum gb energy = -3.7127552318290054 eV
minimum distance =  2.34601827205866 Angstroms
sigma value = 11


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

Energy: -1.9946746440043956
Energy: -2.2744773350565906
Energy: -1.1569074899330531
Energy: -0.7075771571005185
Energy: -2.0953962490420666
Energy: -1.604370118616992
Energy: -1.9996259241289636
Energy: -2.1970456438609127
Energy: -2.9486379537821086
Energy: -2.4723332052155653
Energy: -1.7703716506097062
Energy: -1.7011220307297539
Energy: -2.4878251155766606
Energy: -1.6001784415885751
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Energy: -2.1225308547816204
Energy: -1.8981998253805397
Energy: -2.0467162551378153
Energy: -2.3264061568450014
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Energy: -2.3488217677693433
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Energy: -2.5211757484281847
Energy: -1.795530445228068
Energy: -3.1997661628061014
Energy: -3.0670502672752082
Energy: -2.11513927433957
Energy: -2.6718010230151323
Energy: -2.9624014313962044
Energy: -1.7884524476197456
Energy: -2.0285346010761405
Energy: -2.5120643595467955
Energy: -1.6431220643735023
Energy: -2.4463656061440786
Energy: -2.0344827118923656
Energy: -2.130000417976108
Energy: -2.1787444371534037
Energy: -3.569913170869037
Energy: -2.3299162145317918
Energy: -2.03054595405987
Energy: -1.8723835415124928
Energy: -1.778788308077766
Energy: -2.7167960322855182
Energy: -2.709373837803568
Energy: -2.9331857574440536
Energy: -2.3972157225976227
Energy: -2.3368140303533877
Energy: -2.901020326207313
Energy: -2.8804923532494353
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Energy: -3.0180259794089066
Energy: -3.2378588327964155
Energy: -2.185903453672076
Energy: -2.0348450951023924
Energy: -1.6899536888252802
Energy: -1.6984785748412523
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Energy: -1.9425339720727899
Energy: -2.352602535296658
Energy: -2.163650977709082
Energy: -2.2415394413020717
Energy: -1.7234517678540247
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Energy: -1.883331320665027
Energy: -2.009199665598525
Energy: -1.5022320218901013
Energy: -1.6119697042275385
Energy: -2.296333248920348
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Energy: -2.504100847900418
Energy: -2.271838860681552
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Energy: -2.665485726894178
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Energy: -1.9934299928956332
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Energy: -1.6804616374030517
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Energy: -1.6823160523222556
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Energy: -1.6889173520472007
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Energy: -1.889110164000903
Energy: -2.0072748830311173
Energy: -2.268217090728113
Energy: -2.5383667843394857
Energy: -2.393889148717165
Energy: -2.2597669681653296
Energy: -1.6076721882912157
Energy: -1.5691103998298976
Energy: -1.6044774178047434
Energy: -2.2433014675575706
Energy: -2.5874446480254187
Energy: -1.5690090981091374
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Energy: -1.6798622629401316
Energy: -2.065282098696415
Energy: -2.323862246159561
Energy: -2.9166882882057545
Energy: -2.1860349616449857
Energy: -1.9329051903607186
Energy: -2.0412463155481353
Energy: -1.8164250575549123
Energy: -1.9154722094699268
Energy: -2.322549310932897
Energy: -2.7796182805757
Energy: -2.113374661165965
Energy: -2.40911988120579
Energy: -2.6347826703565995
Energy: -2.416189751108642
Energy: -1.710019130737142
Energy: -1.9759834327480792
Energy: -2.653942076162155
Energy: -1.7290950814003117
Energy: -2.114933361635967
Energy: -1.756981339437968
Energy: -3.195636075625402
Energy: -2.2281846668297
Energy: -3.2154698950465996
Energy: -1.616883087605871
Energy: -1.671321541166236
Energy: -1.8581890278562812
Energy: -2.101205674832306
Energy: -1.9350598045554528
Energy: -2.80799645036253
Energy: -1.6283813920657797
Energy: -1.7338339287491187
Energy: -1.6549576391798915
Energy: -1.9728418328671822
Energy: -1.837592892271513
Energy: -1.7046929603561602
Energy: -1.5863285955752215
Energy: -1.7055205347102056
Energy: -2.5894504591909646
Energy: -1.414593952533308
Energy: -1.7744444163202566
Energy: -1.3545623899604302
Energy: -2.0909298109855325
Energy: -2.585136493946693
Energy: -1.8411333394915654
Energy: -1.6420597074033028
Energy: -1.972240918175505
Energy: -2.7291448587736418
Energy: -1.8253055051003153
Energy: -2.0629590138956306
Energy: -2.8637810581135406
Energy: -2.716349442699122
Energy: -1.7561372898479741
Energy: -1.7583734976240093
Energy: -1.680886966146014
Energy: -2.131304268328962
Energy: -2.3914309646801066

minimum gb energy = -3.6674093150768297 eV
minimum distance =  2.24073193945471 Angstroms
sigma value = 57


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

Energy: -0.31043119329712643
Energy: -0.7870540528399445
Energy: -1.250366536794489
Energy: -1.0197099038983533
Energy: -1.5830360083156576
Energy: -0.8027729602157351
Energy: -1.8585963492476045
Energy: -1.4944276536649606
Energy: -1.4073805515543225
Energy: -1.7217745450867001
Energy: -1.5007194179015242
Energy: -2.4750282670283075
Energy: -1.9915536107957026
Energy: -1.3051432636988782
Energy: -3.9267832494698722
Energy: -1.4585469429900428
Energy: -1.2355339112692838
Energy: -1.3907142089952558
Energy: -2.069420152015922
Energy: -2.0026847279449047
Energy: -1.9855320770548657
Energy: -1.7517924034185703
Energy: -1.2314420339864933
Energy: -2.0876291676766447
Energy: -1.9783041806292583
Energy: -1.5664063683206533
Energy: -1.6252143127607221
Energy: -1.784020671005369
Energy: -1.5848641403915078
Energy: -1.4631264739837968
Energy: -2.0528426383702607
Energy: -1.6719731507705782
Energy: -1.745704591547636
Energy: -1.6863276133833747
Energy: -1.0200150525211011
Energy: -3.882065037684677
Energy: -0.9886628851610506
Energy: -1.4376067833360018
Energy: -1.496148320482728
Energy: -1.3089863283423897
Energy: -1.4277532259788412
Energy: -1.7459146312154008
Energy: -1.3251128072203735
Energy: -1.7473029396428579
Energy: -1.7571937568447973
Energy: -1.4820759405513402
Energy: -1.6754520904332286
Energy: -1.7957555143386654
Energy: -1.8555306630967698
Energy: -1.295134421645223
Energy: -1.1961298514298613
Energy: -1.4423605193855837
Energy: -1.4481019660575105
Energy: -1.543700672979058
Energy: -1.9406747553030288
Energy: -1.3494231613924643
Energy: -1.5445860699296299
Energy: -1.4982738834329685
Energy: -1.7332196488253433
Energy: -1.4733699028429306
Energy: -1.7094869512061828
Energy: -1.962287023043988
Energy: -1.8115012605782257
Energy: -1.7974000405423838
Energy: -1.6620172829391904
Energy: -1.8230750380365848
Energy: -1.6381597809826052
Energy: -1.2177590315549534
Energy: -0.9635962734587951
Energy: -1.5953510487044518
Energy: -3.053721198257071
Energy: -2.9610862336808688
Energy: -2.2397792514595696
Energy: -1.479834062042021
Energy: -1.6245148833741736
Energy: -1.7174315221590999
Energy: -1.4791823129235824
Energy: -2.015727254408964
Energy: -1.9038296805751787
Energy: -1.7256012559227079
Energy: -1.6166886539133982
Energy: -4.025452010290702
Energy: -3.357133672565461
Energy: -1.4302394871222148
Energy: -2.0491260764071546
Energy: -1.6044783915267828
Energy: -1.7406452913356674
Energy: -1.75206749993091
Energy: -1.5731865866226415
Energy: -1.7659131134652848
Energy: 0.7312610467550092
Energy: -1.5310582180150363
Energy: -1.0307080505682211
Energy: -0.8580642132296168
Energy: -1.5500329743117518
Energy: -1.5087215246673882
Energy: -1.8407051141979076
Energy: -1.5846492169040096
Energy: -1.6008777935611087
Energy: -1.4271134324748207
Energy: -1.453345707393294
Energy: -1.4148415166878798

minimum gb energy = -4.025452010290702 eV
minimum distance =  2.27408216304783 Angstroms
sigma value = 9


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

Energy: -1.8827705909724224
Energy: -2.3426980417933603
Energy: -2.171957802726759
Energy: -2.4003898460332858
Energy: -2.309470405873066
Energy: -2.3807852603785156
Energy: -2.3240920692649367
Energy: -2.3437049679159165
Energy: -2.202201641056004
Energy: -2.606914783965905
Energy: -2.3195319702748085
Energy: -2.24173698929065
Energy: -2.552540906826978
Energy: -3.1924867931355028
Energy: -2.4529820402924662
Energy: -2.6555541198034254
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Energy: -3.6208834349804526
Energy: -2.318374531627339
Energy: -2.481294070723443
Energy: -3.607766545471568
Energy: -2.375574789017326
Energy: -3.085169226964926
Energy: -2.5036937999995588
Energy: -2.4924919169938087
Energy: -2.37917321111744
Energy: -2.9414108173720988
Energy: -2.5785332349961636
Energy: -2.7761171757408274
Energy: -2.345199238095637
Energy: -2.428987167633699
Energy: -3.4008671242870627
Energy: -2.8416880476722732
Energy: -2.672449113977699
Energy: -2.872962011237095
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Energy: -2.1548311189834113
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Energy: -2.3446539889990303
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Energy: -2.8652082023521506
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Energy: -3.4720545325089884
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Energy: -2.6958531160438137
Energy: -2.653785663399624
Energy: -2.4880643459771776
Energy: -2.7420328885547494
Energy: -2.498837216273966
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Energy: -3.193732553148204
Energy: -3.298899616524805
Energy: -2.8650131729723887
Energy: -2.6126857565631947
Energy: -3.7767907264259084
Energy: -2.9086984740777293
Energy: -3.414915351866969
Energy: -2.7969783411750373
Energy: -2.6943296687222666
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Energy: -2.5534414021017304
Energy: -2.4895242535315445
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Energy: -2.1562490579591747
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Energy: -2.6654912059174576
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Energy: -4.278703344703913
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Energy: -2.458284045586509
Energy: -2.172621449082318
Energy: -1.9796490844893326
Energy: -2.463250630532592
Energy: -2.3648832687132733
Energy: -2.542864590987451
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Energy: -2.603570659213956
Energy: -2.634893407806367
Energy: -3.1052580165180728
Energy: -1.917831101231343
Energy: -2.5170590948261338
Energy: -2.006286010102869
Energy: -2.1729479127714253
Energy: -2.5660404809186024
Energy: -2.399571707858587
Energy: -2.4987432878944156
Energy: -2.9902435297285033
Energy: -2.4213303085972777
Energy: -2.327038325461424
Energy: -3.1558607827321317
Energy: -2.379547389295308
Energy: -2.9355889168634524
Energy: -2.22068824289226
Energy: -4.362488440152122
Energy: -2.9620729730184654
Energy: -2.2972645292484697
Energy: -2.323336234464147
Energy: -2.723321097017546
Energy: -2.51353015629429
Energy: -3.2893224313806653
Energy: -2.447458761741142
Energy: -2.4536186936802165
Energy: -2.60705554199626
Energy: -2.7244075576909617
Energy: -2.6402837616796773
Energy: -2.5651959625516216
Energy: -2.552558440388561
Energy: -2.652940012209164
Energy: -2.658705561460099

minimum gb energy = -4.877887446526713 eV
minimum distance =  2.29959827633389 Angstroms
sigma value = 27


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

Energy: -1.94766033985408
Energy: -3.6357396903360937
Energy: -4.097418630876785
Energy: -2.5873841559747475
Energy: -2.982561648331294
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Energy: -2.13244559954845
Energy: -2.829045918283536
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Energy: -2.566835614466123
Energy: -3.293743319251903
Energy: -2.148163143535115
Energy: -2.60597657909512
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Energy: -2.7382962678771827
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Energy: -2.785123422632845
Energy: -2.6892383355393004
Energy: -3.0419937848941587
Energy: -2.535890984356695
Energy: -2.899832705317678
Energy: -2.338900427129097
Energy: -3.007508432186084
Energy: -2.7188723722533883
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Energy: -3.8944852380916313
Energy: -2.3748070748254673
Energy: -2.221779928189067
Energy: -3.24157295942703
Energy: -3.5591587523384076
Energy: -2.839628985065691
Energy: -3.2208509244252657
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Energy: -2.6776042101540867
Energy: -2.632473076823515
Energy: -3.1907038186177794
Energy: -3.2647704057438576
Energy: -3.1543903930907096
Energy: -2.4167579216205066
Energy: -2.1227041851160613
Energy: -3.467436690063475
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Energy: -2.362811072867289
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Energy: -3.4027549101602355
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Energy: -2.6722260031960468
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Energy: -2.730658704671436
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Energy: -2.889355045818804
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Energy: -2.6995531367165424
Energy: -3.014338521454445
Energy: -3.696588360439385
Energy: -3.123936840939691

minimum gb energy = -4.301999116353285 eV
minimum distance =  2.22873868889987 Angstroms
sigma value = 19


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

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Energy: -0.5419971785955586
Energy: -1.984016741623376
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Energy: -1.575031248960628
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Energy: -1.262506114825037
Energy: -1.9575600680666627
Energy: -1.9682764985055654
Energy: -1.32683727119926
Energy: -1.7935486953259796
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Energy: -1.241106717407258
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Energy: -2.023821089263095
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Energy: -1.5622711435185612
Energy: -1.788043376128903
Energy: -1.5798573247807424
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Energy: -2.0090516833097314
Energy: -1.7300012431017133
Energy: -1.9043762440179481
Energy: -1.7715639020586396
Energy: -1.646688065216124
Energy: -1.517661653726312
Energy: -1.5773746064687728
Energy: -1.7054581916731006
Energy: -1.3471148250427136
Energy: -1.546944551821807
Energy: -1.6384665923214976
Energy: -1.468167817317596
Energy: -1.6750051482558244
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Energy: -1.5180247253735546
Energy: -1.9102987599291474
Energy: -1.178975131497292
Energy: -1.6639878239382586
Energy: -1.1090105512591313

minimum gb energy = -3.3842726309856235 eV
minimum distance =  2.28915487602565 Angstroms
sigma value = 101


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

Energy: -1.90401759946771
Energy: -1.2101456962286787
Energy: -1.1020978443720173
Energy: -1.6334981262834862
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Energy: -1.6578493337408429
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Energy: -1.5415282042255718
Energy: -1.5657984562490015
Energy: -1.6023920808087244
Energy: -1.5701918537199702
Energy: -1.8057349394356972
Energy: -1.8695400995873388
Energy: -3.102840770785808
Energy: -1.654075018742002
Energy: -1.7443984949643083
Energy: -1.7182286850138906
Energy: -1.7801461144927833
Energy: -2.2565465545842365
Energy: -1.553347983521821
Energy: -1.5457047517087779
Energy: -1.567360172900376
Energy: -1.631469462030414
Energy: -1.4277156647429528
Energy: -2.0424018782094837
Energy: -3.376494387767114
Energy: -4.365472784461769
Energy: -1.4241010120161404
Energy: -1.3779541152375696
Energy: -1.8340833649184063

minimum gb energy = -4.365472784461769 eV
minimum distance =  2.31769460009878 Angstroms
sigma value = 33


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

Energy: 0.017051581791964445
Energy: -1.8484922188532962
Energy: -1.8150867474328478
Energy: 0.018190562786114046
Energy: -3.2231196540753735
Energy: -1.9317182940579318
Energy: 0.017694898220094627
Energy: -2.684841783844607
Energy: -3.099945837095619
Energy: -1.456035299157052
Energy: -2.479123670292778
Energy: -2.1126141259462887
Energy: 1.2469081802934807
Energy: -3.2642207479792087
Energy: -2.1305870181629545
Energy: -2.845345718604401
Energy: -3.19756418480752
Energy: -3.3291434379326663
Energy: 0.2522721002510827
Energy: -4.3939783371023955
Energy: -3.9428289746485095
Energy: -1.498710059079784
Energy: -3.981569698388692
Energy: -2.0983435406892577

minimum gb energy = -4.3939783371023955 eV
minimum distance =  2.41521962591474 Angstroms
sigma value = 1