Model name: model_name=EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.6583648025989532
cohesive_energy=4.00235933894197
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=180.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.01508706631552566
Energy: 1.0653686399021292
Energy: 0.01508706631552566
Energy: 1.0653686399009383
Energy: 0.015087066315831878
Energy: 1.0653686399009383
Energy: 1.0653686399012445
Energy: 0.015521723285251593
Energy: 1.0653686399015507
Energy: 0.015521723275962995
Energy: 1.0653686399021292
Energy: 0.01552172332682912
Energy: 0.01508706631552566
Energy: 1.0653686399015507
Energy: 0.01508706631552566
Energy: 1.0653686399012445
Energy: 0.015087066315831878
Energy: 1.0653686399012445
Energy: 1.0653686399009383
Energy: 0.0155217233307419
Energy: 1.0653686399012445
Energy: 0.015521723231357313
Energy: 1.0653686399006324
Energy: 0.015521723332817374
Energy: 0.015087066315831878
Energy: 1.0653686399015507
Energy: 0.015087066315831878
Energy: 1.0653686399012445
Energy: 0.015087066315831878
Energy: 1.0653686399015507
Energy: 1.0653686399009383
Energy: 0.015521723173924522
Energy: 1.0653686399009383
Energy: 0.015521723286748654
Energy: 1.0653686399012445
Energy: 0.015521723304100978

minimum gb energy = 0.01508706631552566 eV
minimum distance =  2.58189083028258 Angstroms
sigma value = 1


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

Energy: 0.6959274091941561
Energy: -2.7551995115613677
Energy: 0.6959274091948932
Energy: -2.787599026246807
Energy: 0.6959274091941561
Energy: -2.5917108089392777
Energy: -2.730262808878031
Energy: -3.0718228618594217
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Energy: 0.27815300920526975
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Energy: -2.520835594015467
Energy: -2.6324713342885593
Energy: -2.5314894555627943
Energy: 0.45585427106491266
Energy: -2.5124009312986875
Energy: 0.4558504590144341
Energy: -2.499389677136951
Energy: -3.0833912404240866
Energy: -2.695286683893292
Energy: -2.3025884752744252
Energy: -2.613470273910668
Energy: -2.3385082005861246
Energy: -2.7087598841551084
Energy: -2.3519000148422458
Energy: -2.8476029432673533
Energy: -2.478487854693626
Energy: -3.419481587374815
Energy: -2.5535820485051737
Energy: -3.318342379159515
Energy: -2.685174775932624
Energy: 0.37705112042197636
Energy: -2.2826787351292253
Energy: -2.584370044652546
Energy: -2.4737481697908144
Energy: -2.4751423139049415
Energy: -2.4432345268622893
Energy: -2.6093217486616975
Energy: -2.7754327533316427
Energy: -2.659863940253986
Energy: -3.5338540593520746
Energy: -2.6951597130503377
Energy: -2.547608680367365
Energy: 0.10222902430837844
Energy: -2.765322592244987
Energy: 0.10222921114294908
Energy: -2.730932575138712
Energy: 0.1022289477419379
Energy: -2.535654816757071

minimum gb energy = -5.70052955233839 eV
minimum distance =  2.31746019525651 Angstroms
sigma value = 33


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

Energy: -1.7546076029314635
Energy: -2.2899793795636656
Energy: -2.870484316357755
Energy: -1.8999639678074711
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Energy: -2.0436072756834465
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Energy: -3.5335571179537713
Energy: -2.8173541065275867
Energy: -2.8122958864668584
Energy: -3.4603857937247073
Energy: -3.5923757594626933
Energy: -2.9999927134681825
Energy: -1.9181585411413131
Energy: -2.130271859500844
Energy: 0.32503305291564516
Energy: -1.9990338191476855
Energy: -1.889478752429015
Energy: -1.9629637547916563
Energy: 0.5834859512533607
Energy: -2.461002424999246
Energy: 0.5834859418073972
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Energy: -1.9808587356219232
Energy: -1.878415657272801
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Energy: -2.0358751071204937
Energy: -2.2083028649931076
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Energy: 0.31049250707426684
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Energy: 0.37570913591376687
Energy: -1.9616659263463716
Energy: 0.37570913591376687
Energy: -1.963876896012085

minimum gb energy = -4.89350415654962 eV
minimum distance =  2.30655625904887 Angstroms
sigma value = 51


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

Energy: 0.6409345634336785
Energy: -1.7788796607583877
Energy: 0.6409345633637361
Energy: -1.752611498403009
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Energy: -1.7185840188942356
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Energy: -1.8170445059474771
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Energy: -1.5630828915133557
Energy: -1.643951311124739
Energy: -1.5735804571221264
Energy: -1.6609778234085304

minimum gb energy = -2.2434674708707156 eV
minimum distance =  2.30222679016567 Angstroms
sigma value = 19


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

Energy: 0.5173400266617485
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Energy: -1.3679396578692586
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Energy: -1.317106179269275
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Energy: -1.2005611002771894
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Energy: 0.45131356311443094
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Energy: 0.5327178762470659
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Energy: 0.44458865287785576
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Energy: 0.4445886528761271
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Energy: -1.2954130820033907
Energy: 0.21537216235289525
Energy: -1.2682474531466779
Energy: 0.21752062664178567
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Energy: 0.21537232707057288
Energy: -1.5693183541409401
Energy: -1.7038409009887907
Energy: 0.6975829099378915
Energy: -1.4582584936168235
Energy: 0.697582878798967
Energy: -1.4106006769242325
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Energy: 0.45131356311500725
Energy: 0.21732139220874508
Energy: 0.45131356311500725
Energy: 0.21732139220932128
Energy: 0.45131356311500725
Energy: 0.2173213922064402
Energy: -1.6141963633836267
Energy: -1.4205276946341812
Energy: -1.02557038813021
Energy: -1.3806829222050356
Energy: -1.1532686525614142
Energy: -1.4731272285277783
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Energy: -1.4001887355122358
Energy: 0.21745056277953315
Energy: -1.433376516483805
Energy: 0.2174505639320516
Energy: -1.2941381726646137

minimum gb energy = -1.7371822986467305 eV
minimum distance =  2.30288197140247 Angstroms
sigma value = 27


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

Energy: 0.3418611124531127
Energy: 0.09339218556505872
Energy: 0.34186111245875844
Energy: 0.09339218556788162
Energy: 0.3418611124517012
Energy: 0.09339218556788162
Energy: -1.2499579254504614
Energy: -0.08416826432130074
Energy: -1.6765527149549975
Energy: -0.08430737157347348
Energy: -1.8271206198184486
Energy: -0.08400521895151583
Energy: -0.0075934995400261905
Energy: 0.46734579458012293
Energy: -0.007593499538614747
Energy: 0.46734579457447706
Energy: -0.007593499541437635
Energy: 0.4673457945815343
Energy: -0.6364160258576966
Energy: 0.09614882942424739
Energy: -0.18460917820049158
Energy: 0.09614882942565886
Energy: -0.12566786347513278
Energy: 0.09614882942848176
Energy: 0.05658884569977605
Energy: 0.09317026080028011
Energy: 0.055288821293757395
Energy: 0.09317026079745723
Energy: 0.059423846603520285
Energy: 0.09317026079886867
Energy: -0.592808423927836
Energy: -1.7893430389659128
Energy: -0.5816970411803499
Energy: -1.5740918373891764
Energy: -0.6566956752348634
Energy: -1.8816094969693482
Energy: 0.08694162236408366
Energy: -0.09025657805392895
Energy: 0.08694162236126078
Energy: -0.08979202197598758
Energy: 0.08694162236126078
Energy: -0.09008134438630763
Energy: 0.2959773750984634
Energy: 0.09101858380649079
Energy: 0.2959773750928176
Energy: 0.09101858380790223
Energy: 0.29597737510269767
Energy: 0.09101858380931367
Energy: 0.12073675301103007
Energy: -0.007115747014782551
Energy: 0.12132164917253757
Energy: -0.007115747045834336
Energy: 0.12075134241130783
Energy: -0.0071157470373656665
Energy: 0.12932637134576716
Energy: -1.4122240741370675
Energy: 0.12932637134576716
Energy: -1.309873046425662
Energy: 0.12932637134859007
Energy: -1.391935933753702
Energy: -0.8286875853322462
Energy: 0.09592016672175728
Energy: -0.8298980682832565
Energy: 0.09592016672175728
Energy: -0.8310804303117457
Energy: 0.09592016671470005
Energy: -0.4835514876090999
Energy: -0.7060402309888008
Energy: -0.6378584099920458
Energy: -0.693440277700316
Energy: -0.6015531816608524
Energy: -0.6933040108257587

minimum gb energy = -1.8816094969693482 eV
minimum distance =  2.33535149956651 Angstroms
sigma value = 9


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

Energy: 0.2852640379715268
Energy: -4.7197562616746565
Energy: 0.2852685421822167
Energy: -5.925673750439797
Energy: 0.28527986191102567
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Energy: -6.105338050519802
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Energy: -0.13529203213035845
Energy: -2.819654123847011
Energy: -6.2498806826827105
Energy: 0.0792198210546655
Energy: -5.646965630681071
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Energy: -5.493846426289892
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Energy: -5.452258336101584
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Energy: -6.420609639489136
Energy: -4.367683155900693
Energy: -6.612236127399349
Energy: -6.446740243746332
Energy: -4.822633505330859
Energy: -5.106309142472245
Energy: -3.874248857250732
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Energy: -2.862846611650462
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Energy: -2.3302615283832724
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Energy: -2.5010038204241885
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Energy: -3.300191195982666
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Energy: -2.847695792688708
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Energy: -6.126232848489205
Energy: -3.2532018183020734
Energy: -6.583461241791457
Energy: -5.7334152013018995
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Energy: -4.642498587830247
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Energy: -3.577736983526581
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Energy: -0.13523053313223996
Energy: -2.9577746989198577
Energy: -0.13523043808406865
Energy: -3.166416909417453
Energy: -0.13523036231589936
Energy: -3.2593252235650354
Energy: -5.230496227475088
Energy: -2.734837419157216
Energy: -6.271079202805845
Energy: -2.9537888335001155
Energy: -3.6811575968384824
Energy: -2.852974165818404
Energy: 0.28526948511121075
Energy: -5.305457781882972
Energy: 0.28527334064675913
Energy: -4.304411380478397
Energy: 0.2852855981572917
Energy: -2.8080024914824855
Energy: -5.477192859797164
Energy: 0.20926651717663877
Energy: -4.800986992819689
Energy: 0.20926651717703537
Energy: -5.653032204927778
Energy: 0.20926651717306952
Energy: -0.13529220869223121
Energy: -2.9598149487716805
Energy: -0.13529218848703997
Energy: -2.6725537384653806
Energy: -0.1352920630789493
Energy: -2.777859210706551
Energy: -6.068783679229198
Energy: 0.07921982103840565
Energy: -5.333548868913112
Energy: 0.07921982103602614
Energy: -5.877371919961629
Energy: 0.07921982104395779
Energy: -4.4401440787737805
Energy: -6.036899591505552
Energy: -4.4551692993128125
Energy: -5.837399889439539
Energy: -4.476892395169118
Energy: -6.081320177120884

minimum gb energy = -6.612236127399349 eV
minimum distance =  2.2230955049515 Angstroms
sigma value = 57


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

Energy: 0.3731828584978253
Energy: 0.10058892831904435
Energy: 0.3731828584978253
Energy: 0.10058892871158218
Energy: 0.3731828584978253
Energy: 0.10058892901384368
Energy: 0.4086370302341883
Energy: -0.6323602546014706
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Energy: -0.6332567770149399
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Energy: -0.6800278640529924
Energy: 0.23190575423151505
Energy: 0.23590628433749875
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Energy: 0.07462026153683164
Energy: 0.03998652858549534
Energy: 0.07512097500242224
Energy: 0.039986528454676755
Energy: 0.07443528665843589
Energy: 0.03998652853046783
Energy: 0.4090541724521367
Energy: 0.4063942671056044
Energy: 0.40905417245394227
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Energy: 0.4069522155244969
Energy: 0.4090061373632874
Energy: 0.4069522155244969
Energy: 0.4090061373632874
Energy: 0.4069522155244969
Energy: 0.07526217939334552
Energy: 0.04101341462280275
Energy: 0.0738687004420595
Energy: 0.04101106547139501
Energy: 0.07550852638577074
Energy: 0.04101088657804881
Energy: 0.23174829267798164
Energy: 0.23482230681974997
Energy: 0.23174828687038335
Energy: 0.23482230709049684
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Energy: -0.6328171266827691
Energy: 0.408602304429224
Energy: -0.6326325898813819
Energy: 0.40860230443012674
Energy: -0.9083539887679283
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Energy: 0.1005889286330418
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Energy: 0.1005889290328017
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Energy: -0.6317795920860837
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Energy: -0.6325966760641104
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Energy: -0.6801578988840172
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Energy: 0.23590628437627653
Energy: 0.23190351967378067
Energy: 0.23590628458563548
Energy: 0.23190076316713218
Energy: 0.23590628476249498
Energy: 0.07500514353842114
Energy: 0.03998652842849663
Energy: 0.07488305953464226
Energy: 0.0399865285015794
Energy: 0.0748378065903397
Energy: 0.039986528441135316
Energy: 0.40905417245394227
Energy: 0.4063942671010906
Energy: 0.4090541724521367
Energy: 0.40639426710199333
Energy: 0.40905417245303943
Energy: 0.40639426710199333
Energy: 0.03571128531517101
Energy: 0.2542236326592373
Energy: 0.03571128532871245
Energy: 0.2542236394215486
Energy: 0.03571128531517101
Energy: 0.2542236249386019
Energy: 0.03571327146425446
Energy: 0.2509084091384524
Energy: 0.03571346718215079
Energy: 0.25091304386081004
Energy: 0.03571890723491169
Energy: 0.25091514915603713
Energy: 0.4090061373632874
Energy: 0.4069522155253996
Energy: 0.40900613736419017
Energy: 0.4069522155263024
Energy: 0.4090061373623846
Energy: 0.4069522155263024

minimum gb energy = -0.9083539887679283 eV
minimum distance =  2.47407069937715 Angstroms
sigma value = 11


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

Energy: -3.2862496071294007
Energy: 0.16411703869263047
Energy: -3.2052870153672712
Energy: 0.16411706435923393
Energy: -3.3964028877380903
Energy: 0.16411706801058737
Energy: -3.6744131761431977
Energy: -3.119020098857578
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minimum gb energy = -4.434406272650828 eV
minimum distance =  2.30935923622357 Angstroms
sigma value = 41


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

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minimum gb energy = -3.575598033478372 eV
minimum distance =  2.33477190883724 Angstroms
sigma value = 33


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

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Energy: 0.0016561190927210695

minimum gb energy = -5.803327135824694 eV
minimum distance =  2.39410770695634 Angstroms
sigma value = 67


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

Energy: -0.022542851752024036
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Energy: 0.33527553935322285
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Energy: 0.33527553936297383

minimum gb energy = -0.5483883380203936 eV
minimum distance =  2.41782224121813 Angstroms
sigma value = 3


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

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minimum gb energy = -5.773357105049125 eV
minimum distance =  2.39319872312034 Angstroms
sigma value = 81


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

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Energy: -0.7821782684636438
Energy: -0.7107750231796287
Energy: -0.7821782684613607
Energy: -0.7107750083430753
Energy: -0.7633773401710707
Energy: -1.0169234764731636
Energy: -0.7633773401651764
Energy: -1.0169234749127536
Energy: -0.7633773401610671
Energy: -1.0169234703715762
Energy: -1.2104901321758348
Energy: -0.25120360381093904
Energy: -1.1984560347882884
Energy: -0.25120360391454577
Energy: -1.2107623947527368
Energy: -0.251203603671261
Energy: -1.5569018401354253
Energy: -0.716695546468414
Energy: -1.6064311915316947
Energy: -0.6940189928136795
Energy: -0.9140009882861332
Energy: -0.692135580079532
Energy: -0.7044434883658879
Energy: -0.755890222084348
Energy: -0.7044434782010168
Energy: -0.7558902220848047
Energy: -0.7044434783511552
Energy: -0.7558902220811519
Energy: -0.9711617694950145
Energy: -0.7936443090680153
Energy: -0.9711617694959277
Energy: -0.793644309105
Energy: -0.971161769493188
Energy: -0.793644309105

minimum gb energy = -4.592156331193067 eV
minimum distance =  2.39785465302744 Angstroms
sigma value = 43


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

Energy: -0.23153551857254415
Energy: -0.5606239619541716
Energy: -0.23153551857366586
Energy: -0.560623961952489
Energy: -0.2315355185708616
Energy: -0.5606239619530499
Energy: -0.46061718471267216
Energy: -0.584701895656663
Energy: -0.46061718471491553
Energy: -0.5847018956544194
Energy: -0.4606171847143547
Energy: -0.5847018956572239
Energy: -0.7695875372188123
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Energy: -0.7695874049760945
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Energy: -0.21137981133967748
Energy: -0.5660509325549382
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Energy: -0.5660508073035122
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Energy: -0.9570228305575672
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Energy: -0.5534223268075878
Energy: -1.0037734922806998
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Energy: -0.2252386961334079
Energy: -0.4953998390186694
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Energy: -0.4953998392714859
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Energy: -0.7248080566544757
Energy: -0.43893214870632735
Energy: -0.7350022203350224
Energy: -0.4389321486250294
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Energy: -0.8747206156853176
Energy: -0.7559098522901982
Energy: -2.663886801701704
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Energy: -0.953476823338771
Energy: -0.7559098522901982
Energy: -0.8858108410109757
Energy: -0.35756849119321016
Energy: -0.8858057666655623
Energy: -0.3602935039436935
Energy: -0.8857962368376283
Energy: -0.3549876071574702
Energy: -0.5856654437999954
Energy: -0.6736103166712021
Energy: -0.5856654438022387
Energy: -0.7538033673745436
Energy: -0.5856654438005561
Energy: -0.7571749321910357
Energy: -0.4320650133979467
Energy: -1.1975819461781783
Energy: -0.43206501339738584
Energy: -1.550093394760792
Energy: -0.4320650133957033
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Energy: -0.4488891642347284
Energy: -2.718709541761983
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Energy: -2.2546273312937393
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Energy: -2.9726809658108735
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Energy: -0.39580857060902874
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Energy: -0.5787546312549712
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Energy: -0.5839425776323429
Energy: -0.5852487697955528
Energy: -0.5792988301761878
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Energy: -0.4963982055856356
Energy: -0.6906566962959538
Energy: -0.4963982056103131
Energy: -0.6906566984929612
Energy: -0.4963982054325997
Energy: -0.6906567474705495
Energy: -0.3322070688399462
Energy: -1.029096876099217
Energy: -0.3593128358283625
Energy: -1.035879319806882
Energy: -0.35958247016039124
Energy: -1.031701115806116
Energy: -0.7586561903269986
Energy: -0.3637181140618926
Energy: -0.758656190329242
Energy: -0.3637181141353386
Energy: -0.7586561903309245
Energy: -0.36371811408993515
Energy: -1.9031986671038392
Energy: -0.4543209693636755
Energy: -0.7808589873108488
Energy: -0.4543209693631146
Energy: -1.1129063502053453
Energy: -0.45432096936423627
Energy: -0.3908365919043941
Energy: -0.5572759271617753
Energy: -0.3908365919139286
Energy: -0.5572759271606536
Energy: -0.3908365919133678
Energy: -0.5572759271617753
Energy: -0.3514251626974518
Energy: -0.7284824379566043
Energy: -0.35602919555944307
Energy: -0.7284824379425829
Energy: -0.35514938823701575
Energy: -0.7284824378814756
Energy: -0.8344377626642634
Energy: -0.5545648108932272
Energy: -0.8418233024883574
Energy: -0.5545648109094664
Energy: -0.844224501149582
Energy: -0.5545648108921054
Energy: -2.8389045142821336
Energy: -0.7579885215013751
Energy: -0.6385854622213173
Energy: -0.7579885215030575
Energy: -0.7696155551989992
Energy: -0.7579885215092269
Energy: -0.4051392250126513
Energy: -0.741380643935664
Energy: -0.4051392250171381
Energy: -0.7692269729489183
Energy: -0.40513922501994243
Energy: -0.7570879168650594
Energy: -0.3934725938624819
Energy: -0.49886741960821823
Energy: -0.39347259385575173
Energy: -0.4988674197035119
Energy: -0.3934725938512649
Energy: -0.4988674196508174
Energy: -0.6607522575953243
Energy: -0.42938863448904
Energy: -0.6642752472991967
Energy: -0.4293886345013787
Energy: -0.6636785816088593
Energy: -0.4293886344929659

minimum gb energy = -2.9726809658108735 eV
minimum distance =  2.39564146353102 Angstroms
sigma value = 57


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

Energy: -0.7478960464390456
Energy: -1.2310328054940853
Energy: -0.7477827980673547
Energy: -1.2311228104387133
Energy: -0.7481676357205809
Energy: -1.230909073735454
Energy: -0.8854720322684521
Energy: -1.214523151421129
Energy: -0.8854720312181283
Energy: -1.2146137149099394
Energy: -0.8854720323642422
Energy: -1.230380790852924
Energy: -1.4669660556331057
Energy: -0.7466410373992676
Energy: -1.474241660269026
Energy: -0.729944564086036
Energy: -1.726896742717772
Energy: -0.7298105966808429
Energy: -0.7462454792932399
Energy: -1.2162331470814693
Energy: -0.7454178615304067
Energy: -1.2275672347596227
Energy: -0.7450208198973337
Energy: -1.2273842227854368
Energy: -1.1115891171057637
Energy: -1.9598030383403988
Energy: -1.1115891462504985
Energy: -1.2038657310683074
Energy: -1.1115894040251328
Energy: -1.2415567611752172
Energy: -1.4835982780664914
Energy: -1.017420063697205
Energy: -1.4745187925720797
Energy: -1.0091984699008618
Energy: -1.4903600195286537
Energy: -1.016207666081399
Energy: -1.2128082076054436
Energy: -0.8777333596081095
Energy: -1.1977401824943317
Energy: -0.8781152717256319
Energy: -1.1979189904386691
Energy: -0.8745884537553995
Energy: -0.7580346407764522
Energy: -1.258203070668058
Energy: -0.7587720427286966
Energy: -1.259940880017226
Energy: -0.7652735573757867
Energy: -1.25848871625582
Energy: -1.3233741352896482
Energy: -1.2755087799799394
Energy: -1.2057550583475416
Energy: -1.2761605026461158
Energy: -1.2350713639484923
Energy: -1.275235342253964
Energy: -1.782916171605622
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Energy: -1.7822605176572868
Energy: -1.0346119156953322
Energy: -1.7823996036446708
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Energy: -1.4582342816630858
Energy: -1.2561787477601816
Energy: -1.387866437349779
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Energy: -2.3710838420655675
Energy: -1.2691880745507302
Energy: -1.6602514987551602
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Energy: -1.577611870606212
Energy: -1.2687183454989923
Energy: -1.1309398252190057
Energy: -1.2413936154819267
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Energy: -1.2449726982653888
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Energy: -1.2471035268809463
Energy: -1.2263686370515905
Energy: -1.2602590924105757
Energy: -1.226715419226486
Energy: -1.2477816233773198
Energy: -1.224241404370184
Energy: -1.2598902301980723
Energy: -1.43296744004913
Energy: -1.2601089434218549
Energy: -1.2290567264866379
Energy: -1.266637906222694
Energy: -1.2159462950462603
Energy: -1.2548955689108903
Energy: -1.7888812028403982
Energy: -1.0229349572947133
Energy: -1.783628652569747
Energy: -1.0320692481245572
Energy: -1.7890005760713432
Energy: -1.03803337000781
Energy: -1.2809577426388739
Energy: -1.3165039636177644
Energy: -1.281598251992614
Energy: -1.2847206979131403
Energy: -1.2712366747526782
Energy: -1.28788361246878
Energy: -1.7827792962791693
Energy: -1.036248691941227
Energy: -1.7812620795794076
Energy: -1.0311911630455315
Energy: -1.7867666294366908
Energy: -1.0393374973567018
Energy: -1.320972072768508
Energy: -1.2673003995566205
Energy: -1.2735594429900827
Energy: -1.261292396418409
Energy: -1.218505834451251
Energy: -1.2675004283816913
Energy: -1.2322224608760661
Energy: -1.2563095990043267
Energy: -1.2321173019028426
Energy: -1.2606134860116684
Energy: -1.2318878972062492
Energy: -1.2613959830904447
Energy: -1.1723100028632334
Energy: -1.2194167317861277
Energy: -1.1610832971298415
Energy: -1.2189691894393067
Energy: -1.1600478239098488
Energy: -1.2696614120344154
Energy: -2.123113173630306
Energy: -1.2688062730005454
Energy: -1.595052564628353
Energy: -1.268927428727944
Energy: -1.5951805025167207
Energy: -1.2690814657666134
Energy: -1.1222154115423781
Energy: -1.2345305349578088
Energy: -1.0872063109391292
Energy: -1.1775967647381185
Energy: -1.0861608967056842
Energy: -1.2359331056033593

minimum gb energy = -2.3710838420655675 eV
minimum distance =  2.37490026275814 Angstroms
sigma value = 17


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

Energy: -1.434868552617853
Energy: -1.3606260641394217
Energy: -1.4348685645932444
Energy: -1.3606260641178554
Energy: -1.4348685596033037
Energy: -1.3606260640460135
Energy: -1.6211285329284444
Energy: -1.4692238204152053
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Energy: -1.621128673501281
Energy: -1.469215549596041
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Energy: -1.6117864341217811
Energy: -1.0374814421388663
Energy: -1.880764876156865
Energy: -1.2992738823320937
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Energy: -1.3516341112365768
Energy: -1.7206410150154965
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Energy: -1.441691662413697
Energy: -1.7860744906765214
Energy: -1.4407048848035529
Energy: -1.7608732118433086
Energy: -1.407022986393017
Energy: -1.760873212240562
Energy: -1.4070229863663157
Energy: -1.7608732122908837
Energy: -1.4070229864227994
Energy: -1.9742043350504657
Energy: -2.0188481909209357
Energy: -1.9742043350545735
Energy: -1.9723779343212628
Energy: -1.974204335045331
Energy: -1.98258050445666
Energy: -1.7841354690048388
Energy: -1.4914652279448288
Energy: -1.784135468966841
Energy: -1.4874679854240829
Energy: -1.784135468967868
Energy: -1.5690277073307992
Energy: -1.5748768298009161
Energy: -1.4942253661717657
Energy: -1.6196624506676591
Energy: -1.4942253652571496
Energy: -1.6427504188232989
Energy: -1.4942253658330036
Energy: -1.2623538318575929
Energy: -1.429167155938716
Energy: -1.2591066420266872
Energy: -1.4291671558658472
Energy: -1.2636301557683676
Energy: -1.429167155886387
Energy: -1.500080860601277
Energy: -2.0016786096543857
Energy: -1.5000808599853244
Energy: -2.0488762335087083
Energy: -1.5000808605376046
Energy: -2.0047290264445174
Energy: -1.7430285396803598
Energy: -1.4892676863917083
Energy: -1.534800717776946
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Energy: -1.4892565841309833
Energy: -1.835582871758825
Energy: -1.5020427671684042
Energy: -1.8355828716715321
Energy: -1.502042720877419
Energy: -1.8355828715257947
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Energy: -1.8289232410516023
Energy: -1.3630292568494569
Energy: -1.8289232411491188
Energy: -1.3630292568258362
Energy: -1.8289232411439835
Energy: -1.688912290266565
Energy: -2.0233432386782813
Energy: -1.7421301361148096
Energy: -2.0085639014619137
Energy: -1.7722799510242204
Energy: -2.015898753675528
Energy: -1.721773754449291
Energy: -1.3599776887421358
Energy: -1.6548294248849313
Energy: -1.3599776998901572
Energy: -1.6803339112207603
Energy: -1.3599777065738163
Energy: -1.3630954745216204
Energy: -2.1374061544491725
Energy: -1.3630954746858437
Energy: -2.137406154426579
Energy: -1.3630954745493489
Energy: -2.137406154472793

minimum gb energy = -2.137406154472793 eV
minimum distance =  2.39293047052911 Angstroms
sigma value = 17


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

Energy: -2.018082408535375
Energy: -2.3302134906981022
Energy: -2.018082408399816
Energy: -2.3302134906957233
Energy: -2.0180824084945628
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Energy: -2.5141406758371723
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Energy: -2.8738885397725733
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Energy: -2.678868621423426
Energy: -3.0072519224994636
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Energy: -2.3686260434223234
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Energy: -3.1957089605844122
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Energy: -3.44727360417297
Energy: -2.9724272562666547
Energy: -2.402214416074915
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Energy: -2.702522970397132
Energy: -2.9466305129717996
Energy: -2.6826866966522958

minimum gb energy = -3.6141236947019917 eV
minimum distance =  2.35017188349921 Angstroms
sigma value = 57


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

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Energy: -3.2495208368044985
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Energy: -4.17283122743708
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Energy: -3.5453827018228914
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Energy: -3.554637385402439
Energy: -3.6243405057519906
Energy: -3.7010902698333044
Energy: -3.624340497224364

minimum gb energy = -4.581170259924374 eV
minimum distance =  2.36451402723095 Angstroms
sigma value = 43


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

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Energy: -2.7880081316592977
Energy: -2.5876530654946004
Energy: -2.7125398869801924
Energy: -2.5876530648804508

minimum gb energy = -3.14962129909479 eV
minimum distance =  2.37509196331482 Angstroms
sigma value = 81


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

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Energy: -0.13162097174573237
Energy: 0.009057898718049875
Energy: -1.7526367489883123
Energy: 0.009057898718049875
Energy: -1.7230157531422845
Energy: 0.009057898718049875
Energy: -1.7367036251505548

minimum gb energy = -2.1897987879079497 eV
minimum distance =  2.3606097930278 Angstroms
sigma value = 3


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

Energy: -1.413660119513019
Energy: -1.2943209924768135
Energy: -1.404214918967278
Energy: -1.2479836494906607
Energy: -1.426263444641248
Energy: -1.2574060496318402
Energy: -1.175539003653088
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Energy: -1.1508495703191672
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Energy: -3.4997785337335316
Energy: -1.3075580779981657
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Energy: -3.532968321840361
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Energy: -3.63335978735448
Energy: -0.9698101121283347
Energy: -1.0125481108313548
Energy: -0.9999963931176538
Energy: -0.9595255568439127
Energy: -0.8375436600853707
Energy: -0.9751391920942337
Energy: -3.8493744956886156
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Energy: -1.995735482400872
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Energy: -1.2161593154355839
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Energy: -1.020643345916976
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Energy: -0.9678408153268222
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Energy: -2.8132592051046696
Energy: -1.471546812961216
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Energy: -1.0833486590417338
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Energy: -1.1627539467114243
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Energy: -1.0659823075319985
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Energy: -1.3113746512409987
Energy: -3.3278224717762015
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Energy: -1.1626800200156728
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Energy: -1.1677150372202116
Energy: -1.3091272087980974
Energy: -1.2013310021052415
Energy: -0.8436442994433571
Energy: -1.2061696993714297
Energy: -0.8341076162738954
Energy: -1.205660547054431
Energy: -0.8538253697529659
Energy: -1.1912910641455483
Energy: -1.1380389523483263
Energy: -3.6839617632731287
Energy: -1.1151366810694252
Energy: -3.8513238501653237
Energy: -1.095719479093202
Energy: -3.7450802637718406
Energy: -1.3938695570210673
Energy: -0.8795573096138272
Energy: -1.3936350625140603
Energy: -0.8832076072801249
Energy: -1.3992046007230585
Energy: -0.8564819739452129
Energy: -3.5300069858135417
Energy: -1.0934180229249026
Energy: -1.0760665851984004
Energy: -1.0593442314915504
Energy: -1.009563325510541
Energy: -1.0591636696063336
Energy: -2.638574679142
Energy: -1.0979077520556668
Energy: -3.304451286304773
Energy: -1.0965945868106524
Energy: -3.4770765258347827
Energy: -1.1050074402158843
Energy: -1.105656490872372
Energy: -0.9465984177442862
Energy: -1.1017010677464765
Energy: -0.931708470353258
Energy: -1.097598095424122
Energy: -0.9480363144952203
Energy: -1.0616745223565658
Energy: -1.5100260519112518
Energy: -1.0672848263475663
Energy: -1.5165961218075004
Energy: -1.0873620624735152
Energy: -1.5000681990076046
Energy: -3.4616941728079635
Energy: -1.1481519382508452
Energy: -3.3699132136911727
Energy: -1.136757318543008
Energy: -3.559778754544231
Energy: -1.1372528894835572
Energy: -1.3630124569882605
Energy: -4.510342995012344
Energy: -1.3630124644724124
Energy: -3.974603892279686
Energy: -1.3630124747353458
Energy: -4.758827391410371
Energy: -1.0573935405403854
Energy: -1.244396311825692
Energy: -1.0355856922306252
Energy: -1.2969890152650363
Energy: -1.0364117231570666
Energy: -1.3100628876414386

minimum gb energy = -4.758827391410371 eV
minimum distance =  2.3065129979863 Angstroms
sigma value = 67


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

Energy: -4.622773708560374
Energy: -1.529159896078621
Energy: -3.4169562202035086
Energy: -1.5304917231936839
Energy: -3.605184386780724
Energy: -1.5295526660170384
Energy: -1.8937644849474617
Energy: -3.068833128254502
Energy: -1.869810837020121
Energy: -3.1496892342743124
Energy: -1.8398713029030445
Energy: -4.842842713279306
Energy: -1.4926180017491535
Energy: -2.873980363696207
Energy: -1.4906591209396498
Energy: -2.68787275928194
Energy: -7.519946661550623
Energy: -3.590207631048513
Energy: -5.194018903077154
Energy: -1.8516606467903187
Energy: -2.7432405168346
Energy: -1.8410476774929556
Energy: -5.634878263977716
Energy: -1.8610623055495517
Energy: -6.3108461137236285
Energy: -6.699026354035903
Energy: -6.430527704228914
Energy: -1.4410201534583096
Energy: -6.578635672746259
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Energy: -4.900605153206255
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Energy: -1.4688637820735555
Energy: -1.3274742978408478
Energy: -1.4508922051533195
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Energy: -1.4124262317164087
Energy: -1.3277219620441019
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Energy: -1.5252952974767817
Energy: -6.988638866877688
Energy: -1.586480144518026
Energy: -6.677150443344103
Energy: -1.5174042948356714
Energy: -6.14859753704351
Energy: -7.216568429846839
Energy: -1.6446169388433691
Energy: -7.652298172772056
Energy: -1.6457702406795363
Energy: -7.868390138181123
Energy: -6.189895595377068
Energy: -2.0510819131726645
Energy: -7.439647236081754
Energy: -2.0642944530640035
Energy: -6.86727472315952
Energy: -2.066190570616737
Energy: -1.6078121654349693
Energy: -6.216549378248079
Energy: -1.6596214436019843
Energy: -6.879428188132542
Energy: -1.6085383622720086
Energy: -7.065721618023232
Energy: -1.743259824014064
Energy: -1.2809096606298527
Energy: -1.753135351056596
Energy: -1.3020060019648128
Energy: -1.6694059263489405
Energy: -1.2872731931994723

minimum gb energy = -8.007488686239496 eV
minimum distance =  2.28477509479521 Angstroms
sigma value = 33


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

Energy: -3.7757919096283534
Energy: -4.464772333591744
Energy: -3.144868845903001
Energy: -4.029765681678444
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Energy: -4.231827932951254
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Energy: -1.012883157396816
Energy: -0.9093419401863336
Energy: -1.0128841301090117
Energy: -0.9113276266777987
Energy: -1.01288580275856
Energy: -5.0715727888791875
Energy: -0.976170922656444
Energy: -1.0926660414461036
Energy: -0.9761709227485196
Energy: -1.1630570942138576
Energy: -0.976170922621884
Energy: -0.79971642507392
Energy: -0.8209013269877048
Energy: -0.7997164258460616
Energy: -0.8053095274766814
Energy: -0.7997164253627718
Energy: -4.87894335692162
Energy: -5.0541028148972345
Energy: -0.875543353785617
Energy: -4.378224256804619
Energy: -0.8755433538575854
Energy: -5.086766076158053
Energy: -0.8755433539038356

minimum gb energy = -6.100759730408879 eV
minimum distance =  2.34731099709774 Angstroms
sigma value = 41


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

Energy: -0.9631900412491203
Energy: -0.44881560191352465
Energy: -0.9216517706340113
Energy: -0.44881563774352573
Energy: -0.981514731837229
Energy: -0.448815610053995
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Energy: -1.504004523991441
Energy: -1.3925902978537268
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Energy: -1.3612822846421935
Energy: -1.5040045249102587
Energy: -1.1762043576100019
Energy: -1.5202974698653395
Energy: -1.1937407313043849
Energy: -1.5203375783130229
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Energy: -4.162260812783925
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Energy: -0.6991320966865663
Energy: -1.4946796770050854
Energy: -0.7120105155457968
Energy: -1.4946796769961483
Energy: -1.5698066851007937
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Energy: -1.045528816024503
Energy: -4.2446536122729785
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Energy: -1.2973185858346248
Energy: -0.42930382534863776
Energy: -2.9937346847513946
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Energy: -3.9393227873265886
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Energy: -1.3151663391307953
Energy: -1.5243397065564983
Energy: -3.740083120608358
Energy: -1.5243396198610921
Energy: -0.853497139718725
Energy: -1.5496704661134861
Energy: -0.8527326992663472
Energy: -1.5738998450459443
Energy: -0.8534230518184885
Energy: -1.558418587260581
Energy: -1.6862240404010804
Energy: -2.308938622478029
Energy: -1.686224040390867
Energy: -2.264148915758601
Energy: -1.6862240404278914
Energy: -2.284489764683558
Energy: -4.5007709901051705
Energy: -1.4962232351944436
Energy: -1.6062700494262079
Energy: -1.4962232351816767
Energy: -1.595742489706249
Energy: -1.4962232351344387

minimum gb energy = -4.5007709901051705 eV
minimum distance =  2.39359999476905 Angstroms
sigma value = 11


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

Energy: -0.2276401829517401
Energy: -0.5625894421344747
Energy: -0.22764787382087237
Energy: -0.5549753651573686
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Energy: -1.7698903150652738
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Energy: -3.5568290740115827
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Energy: -0.4607540171642519
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Energy: -2.4517590601196595
Energy: -1.781914219718434
Energy: -2.2659469866636233
Energy: -1.8062222270312223
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Energy: -1.7249217152646301
Energy: -2.6130716096471107
Energy: -2.974391079972207
Energy: -2.7830548813856546
Energy: -1.3530607219054933
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Energy: -2.489095230791009
Energy: -2.2400961478585324
Energy: -2.1230773976677817
Energy: -2.618858473541189
Energy: -2.5918584312255244
Energy: -2.861389374378085
Energy: -1.852060129090807
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Energy: -3.5964935072764272
Energy: -2.504348833075728
Energy: -2.6169583117314565
Energy: -2.378187811814792
Energy: -1.1939908174394767
Energy: -2.161132772498922
Energy: -1.1393531135555248
Energy: -2.1378785653689003
Energy: -2.3581809960890627
Energy: -1.8110265792779865
Energy: -1.6785941437156755
Energy: -1.4449986055849313
Energy: -2.464479909747419
Energy: -2.383596103981657
Energy: -2.5321570138210543
Energy: -1.7952453500338825
Energy: -1.8938794489033426
Energy: -2.25465048313836

minimum gb energy = -3.5964935072764272 eV
minimum distance =  2.29290877126315 Angstroms
sigma value = 57


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

Energy: -0.7033878972556904
Energy: -1.2752905682268163
Energy: -0.6898742168288877
Energy: -1.8157412411071174
Energy: -0.6898311779554813
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Energy: -1.4754584304371703
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Energy: -1.330702724648732
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Energy: -1.3824796469414584
Energy: -0.831208483501173
Energy: -1.7001104639793265
Energy: -0.8216837781658197
Energy: -1.7094664240146131
Energy: -0.3822477242898761
Energy: -1.6400678040637173
Energy: -0.4978798999192895
Energy: -2.767987214313607
Energy: -0.43455712180535533
Energy: -2.127117917348167
Energy: -1.8790072915354596
Energy: -1.6678160196452463
Energy: -0.8257492975622674
Energy: -1.648363909119544
Energy: -0.8389777669848268
Energy: -1.6493237185340919

minimum gb energy = -2.9629053831796335 eV
minimum distance =  2.37564013128078 Angstroms
sigma value = 9


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

Energy: -1.7155598344526115
Energy: -2.548878385398401
Energy: -1.62711797725559
Energy: -1.6432773140240255
Energy: -1.535776052776393
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Energy: -1.7596971925249814
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Energy: -1.8786990602474214
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Energy: -1.9091740072830714
Energy: -3.2624063998136044
Energy: -1.8507711458388538
Energy: -3.108039646591026

minimum gb energy = -4.779944676134251 eV
minimum distance =  2.26396456967905 Angstroms
sigma value = 27


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

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Energy: -2.2373808942028792
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Energy: -2.0814150774529487
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Energy: -1.6645855903429951
Energy: -1.9286218108199504
Energy: -1.4758457561717822
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Energy: -1.9568867100973018
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Energy: -1.724126168586546
Energy: -1.0513338747563687
Energy: -1.6979034967445477
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Energy: -1.7263081737451047
Energy: -1.3468552385736308
Energy: -1.6685492865941234
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Energy: -1.6838361419375194
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Energy: -1.517195616757659
Energy: -1.8484593284930018
Energy: -1.468745041782585
Energy: -1.9912599278159322
Energy: -1.8825865202176495
Energy: -1.8588062082847436
Energy: -2.004102466302128
Energy: -1.4269998721619281
Energy: -2.038269092328124
Energy: -1.8135225879190462
Energy: -2.0323996905414403
Energy: -1.4890247157551622
Energy: -1.3179039659604137
Energy: -1.355283264407249
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Energy: -1.2969286884624847
Energy: -1.959543821095494
Energy: -2.0879256355572213
Energy: -2.502167302926655
Energy: -2.1584095955356504
Energy: -1.7835367217937843
Energy: -2.073983882732132
Energy: -1.1439667643176368
Energy: -1.3677961106508287
Energy: -2.1902497009886783
Energy: -1.8205308181260553
Energy: -1.3996249180574643
Energy: -1.3930877031988502
Energy: -2.142591260382091
Energy: -1.8433085879108404
Energy: -1.8870171820029813
Energy: -1.7371737887104
Energy: -1.7989636570175598
Energy: -1.8976649863193853
Energy: -2.1189119677883186
Energy: -1.8103303280220144
Energy: -1.960214639266807
Energy: -1.459571295263532
Energy: -1.9897459543876004
Energy: -1.7419748098641539

minimum gb energy = -3.8104008545564754 eV
minimum distance =  2.29450239517446 Angstroms
sigma value = 19


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

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Energy: -0.8238638482651657
Energy: -1.0440521403245404
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Energy: -1.5586967056600405
Energy: -0.8844306147703831
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Energy: -1.805494532470245
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Energy: -1.8741292628869142
Energy: -1.3809597426051636
Energy: -1.8941593324699824
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Energy: -1.0654552707646066
Energy: -1.0416889600778112
Energy: -1.1334371692830048
Energy: -0.9445610580931302
Energy: -1.1064430926189708
Energy: -1.1549784868729338
Energy: -1.222295435368492
Energy: -1.3258688559976501
Energy: -1.1949668383805274
Energy: -1.0768082829983345
Energy: -1.0784310039989649
Energy: -1.10819584840268
Energy: -1.46714054929722
Energy: -1.111094392821648
Energy: -1.3400683284426325
Energy: -1.075418145605224
Energy: -1.1844302047459254
Energy: -1.375709212652269
Energy: -1.7243311705637543
Energy: -1.205261961903584
Energy: -1.7175197191783966
Energy: -0.9191720180365892
Energy: -1.2240294059602932
Energy: -1.2353541494228872
Energy: -1.2686985598108829
Energy: -1.5360385025226575
Energy: -1.2205495583440111
Energy: -1.3679943659464555
Energy: -1.3587905256086852
Energy: -1.5627933423867464
Energy: -1.3796463139299133
Energy: -0.6890489170479771
Energy: -1.315283344788479
Energy: -1.0048541074060164
Energy: -1.2778546051859194
Energy: -1.0165740954879419
Energy: -1.2563041040356742
Energy: -1.2258410717526795
Energy: -1.279317505782036
Energy: -1.2659569451510757
Energy: -1.3355354178972458
Energy: -1.299223371419571

minimum gb energy = -1.9074775647156665 eV
minimum distance =  2.3026769749986 Angstroms
sigma value = 101


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

Energy: -1.037768457099919
Energy: -2.951969203353687
Energy: -1.2564382344006781
Energy: -1.1962818675323617
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Energy: -3.9274650742709643
Energy: 0.663930764686262
Energy: -3.822678471047071
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Energy: -3.242898472554338
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Energy: -1.2452221598281468
Energy: -1.3465865381527327
Energy: 0.7072591194719399
Energy: -1.3674890249395262
Energy: 0.707259119469855
Energy: -0.9094942419063077
Energy: 0.707259119477152
Energy: -0.8615627970722362
Energy: -2.1819845700295617
Energy: -1.3955034112691218
Energy: -1.5157279108438912
Energy: -1.7738162192053275
Energy: -1.5421410889911464
Energy: -1.3785117948948817
Energy: -4.341173504918798
Energy: -1.425966294284358
Energy: -4.035550460637837
Energy: -3.8653319660572816
Energy: -3.9618553295547634
Energy: -3.4448968857992326
Energy: -1.221329312866611
Energy: -1.725563048744557
Energy: -1.2537326347397602
Energy: -1.497580622720279
Energy: -1.2522489387769535
Energy: -3.5175924180627822
Energy: -1.4006452952176878
Energy: -2.933779186808233
Energy: -1.1216216283290374
Energy: -1.307509823815332
Energy: -1.0870472831722826
Energy: -1.3158977525482436

minimum gb energy = -4.341173504918798 eV
minimum distance =  2.29934622187152 Angstroms
sigma value = 33


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

Energy: 0.01706526147564868
Energy: 0.453534350120726
Energy: 0.017065261475263736
Energy: 0.45353435012159216
Energy: 0.01706526147564868
Energy: 0.4535343501224342
Energy: 0.017757864737547716
Energy: 0.08238431150336577
Energy: 0.01775786473884688
Energy: 0.08238431150295678
Energy: 0.017757864738413825
Energy: 0.0823843115042319
Energy: 0.4546341179027963
Energy: -5.340112186748254
Energy: -1.5058456143047674
Energy: -5.340112186747386
Energy: -1.3546225850044422
Energy: -5.340112186748662
Energy: 0.017757864737980772
Energy: 0.08238431150719111
Energy: 0.017757864737980772
Energy: 0.08238431150675807
Energy: 0.017757864738413825
Energy: 0.08238431150719111

minimum gb energy = -5.340112186748662 eV
minimum distance =  2.55705214872617 Angstroms
sigma value = 1