Model name: model_name=EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005
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
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]
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: 0.01507161259845179
Energy: 0.5542911882368248
Energy: 0.016076147232422965
Energy: 0.016106709431836168
Energy: 0.5554931158055817
Energy: 0.020113476852820493
Energy: 0.5542912012312319
Energy: 0.0286920142904292
Energy: 0.030986681899282657
Energy: -5.100781923575666
Energy: 0.02956070012313466
Energy: 0.02828752938386093
Energy: 0.01607614723061969
Energy: 0.031006291855432102
Energy: 0.027766062030094248
Energy: 0.015923644424035818
Energy: 0.0282259562740347
Energy: 0.02937214881967741
Energy: 0.016106709431836168
Energy: 0.03342749448928318
Energy: 0.01592364442461423
Energy: 0.016647778148200787
Energy: -5.10487828766924
Energy: 0.01600065750408431
Energy: 0.5554932506556319
Energy: 0.02956058161165872
Energy: 0.0282260247627063
Energy: -5.124017272078762
Energy: 0.03114253279663645
Energy: 0.02780158283097727
Energy: 0.020113476853432927
Energy: 0.02827879074391937
Energy: 0.02937158006938051
Energy: 0.016000657505002965
Energy: 0.027822302311316466
Energy: 0.015752911621841774

minimum gb energy = -5.124017272078762 eV
minimum distance =  2.57327706830799 Angstroms
sigma value = 1


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

Energy: 0.6858993025732141
Energy: -4.757225400263481
Energy: -2.799277671494158
Energy: -2.5049107288608092
Energy: -3.969320030548596
Energy: -2.8363953067031495
Energy: -2.570936584216466
Energy: -2.4975435172437703
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Energy: -2.930099916733236
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Energy: -2.467340876301897
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Energy: -2.7096008946241783
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Energy: -2.7900839738494554
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Energy: -3.2788157776836293
Energy: -2.9899482684121357
Energy: -2.6840572688078703
Energy: -3.152027914872937
Energy: -4.461653760648997
Energy: -2.889211190367951
Energy: -2.916647704118773
Energy: -2.5906444275488125
Energy: -2.7002719253830474
Energy: -4.647522438015384
Energy: -2.641279900951175
Energy: -2.809726025439304
Energy: -2.532998463944042
Energy: -2.7478998586651904
Energy: -2.529456419616095
Energy: -2.4743208190756603
Energy: -4.393154519639075
Energy: -3.3116670645291446
Energy: -2.8281949622457163
Energy: -2.638702984123504
Energy: -2.836066022562568
Energy: -2.866194193250484
Energy: -3.572977340786444
Energy: -2.841677047124652
Energy: -2.876685951077309
Energy: -2.527200246539458
Energy: -3.3348111064522903
Energy: -3.269870260985494
Energy: -2.585099864442922
Energy: -3.691479371870109

minimum gb energy = -5.209579662074475 eV
minimum distance =  2.30209878643996 Angstroms
sigma value = 33


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

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Energy: -2.1990493629343226
Energy: -1.6230343788908197
Energy: -1.656847803886137
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Energy: -1.8954891777657656
Energy: -1.9640487292365199
Energy: -1.965786464600253
Energy: -1.9220032308415516

minimum gb energy = -5.472435119007709 eV
minimum distance =  2.32668098697093 Angstroms
sigma value = 51


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

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Energy: -2.4987915878076543
Energy: -1.7360923511466555
Energy: -1.6808435642602475
Energy: 0.6372774542848272
Energy: -1.5659016924429228
Energy: -1.7115292566027722
Energy: -1.8825943669949288
Energy: -1.6130075273747422
Energy: -1.5608119201883515
Energy: -1.473672457692062
Energy: -1.7632878306003503
Energy: -1.6898957543890152
Energy: -1.8392004441142462
Energy: -1.6946472334799985
Energy: -1.5809238729061925

minimum gb energy = -2.4987915878076543 eV
minimum distance =  2.29192593824229 Angstroms
sigma value = 19


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

Energy: 0.766387846941672
Energy: -1.5823640403068275
Energy: -1.538201086224815
Energy: -1.4490855281375423
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Energy: -1.2376737104241047
Energy: -1.3258989433015753
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Energy: -1.3437009803793385
Energy: -1.366119936861542
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Energy: -1.4856555389251453
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Energy: -1.268176173801847
Energy: -1.4030898302576893
Energy: -1.1463902627827132
Energy: -1.434180920044387
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Energy: -1.27849264518858
Energy: -1.277115258551727
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Energy: -1.4934559145079782
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Energy: -1.6308074890257316
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Energy: -1.5158644521544762
Energy: -1.3147985184841677
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Energy: -1.3320379326882115
Energy: -1.3554706232786333
Energy: -1.3624755727189648
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Energy: -1.4123323774887937
Energy: -1.7106599106629792
Energy: -1.4274146949004267
Energy: -1.981401314610221
Energy: -1.6507047146592917

minimum gb energy = -2.7712984481401555 eV
minimum distance =  2.23546244500332 Angstroms
sigma value = 27


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

Energy: 0.6440460075584652
Energy: -2.8178819804293846
Energy: -1.7360946613665593
Energy: -1.2422858264815126
Energy: -2.2272610872922773
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Energy: -1.8381742825452005
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Energy: -1.6462075335549504
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Energy: -1.969689928250326
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Energy: -0.7785601115070605
Energy: -2.2028927959607376
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Energy: -2.1595528179734544
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Energy: -2.0543660441528564
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Energy: -1.733192266065874
Energy: -2.204899949943927
Energy: -1.6934969442295988
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Energy: -1.8639447374126878
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Energy: -1.7913578781623334
Energy: -1.9205321894861012
Energy: -1.2306185689931948
Energy: -2.1599064857411965
Energy: -1.6227520759489653

minimum gb energy = -2.8178819804293846 eV
minimum distance =  2.33578865942929 Angstroms
sigma value = 9


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

Energy: -2.854334490009697
Energy: -2.392732815129204
Energy: -2.5814683363348463
Energy: -2.5637328571456086
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Energy: -2.962251566586901
Energy: -3.0159168527025426
Energy: -3.034648035767285
Energy: -2.827986515702995

minimum gb energy = -6.065028577113833 eV
minimum distance =  2.32810727748122 Angstroms
sigma value = 57


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

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Energy: -1.95912068100032
Energy: -1.956916477020131
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Energy: -0.4485484941719453
Energy: -0.2910463964895017
Energy: -0.4693067416572465
Energy: -1.969969842986243
Energy: -2.35523174526632
Energy: -0.4476578767019926
Energy: -2.3909561630603666
Energy: -0.30176097191227635
Energy: -0.4611203537016862
Energy: -0.4594827515125892
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Energy: -0.49908685569773964
Energy: -2.34745500653934
Energy: -0.4705713365565808
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Energy: -0.5864943993825683
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Energy: -0.9412153471945364
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Energy: -2.181922131644586
Energy: -0.960540346011492
Energy: -0.7326372902563856
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Energy: -0.5487499412711299
Energy: -0.49318597996891844
Energy: -0.46791099532663133
Energy: -0.5722245947418051
Energy: -0.5738057179306768
Energy: -2.210757453940926
Energy: -1.9972134499016307
Energy: -0.7169152386985257
Energy: -1.9810647427870105
Energy: -2.2014226448430936
Energy: -0.7409910443686
Energy: -0.5538709893928547
Energy: -0.5551331666839253
Energy: -0.45560201936753564
Energy: -2.395639742292767
Energy: -0.5580805098723866
Energy: -0.7908137126569356
Energy: -0.3370047638424614
Energy: -0.49824983208057305
Energy: -0.40411709511076893
Energy: -0.3407498746277863
Energy: -0.3815243258814726
Energy: -0.684385453177775
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Energy: -0.35647832210993685
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Energy: -0.4402508955151922
Energy: -2.294969928180428
Energy: -0.45402495305161966
Energy: -0.46197328658191433

minimum gb energy = -2.528088811784068 eV
minimum distance =  2.36839529186238 Angstroms
sigma value = 11


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

Energy: -3.029963459294978
Energy: -3.0800862015434234
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Energy: -4.004247797282752
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Energy: -3.625028313119527
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Energy: -3.6586070814277103
Energy: -3.652440035311084
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Energy: -3.666425268465415
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Energy: -3.5303103239772224
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Energy: -3.5100056276434026
Energy: -3.289597628018199
Energy: -3.3400450498290764
Energy: -3.2037680722458837
Energy: -2.9912360522192394
Energy: -3.661863298671374
Energy: -4.1815864432575784
Energy: -3.1424125122453117
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Energy: -3.5073773881214216
Energy: -3.7125193949116424
Energy: -3.5902811018258145
Energy: -3.9292082581693593
Energy: -3.6041912412802595
Energy: -3.2373261172178753
Energy: -3.763175548407167
Energy: -3.2220042615204054
Energy: -4.233457728345177
Energy: -4.052142392997705
Energy: -3.8032703883844614
Energy: -4.427254287034022
Energy: -3.663900601042916
Energy: -3.27350249523831
Energy: -4.0583873759392555
Energy: -3.9768446919085214
Energy: -3.8811749603951777
Energy: -3.9839205008613736
Energy: -4.12336462653308
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Energy: -3.348904674172803
Energy: -4.163721307514382
Energy: -3.8885457582128855
Energy: -3.8538286349404185
Energy: -3.7079129181520907

minimum gb energy = -5.018814268208202 eV
minimum distance =  2.30866593449014 Angstroms
sigma value = 41


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

Energy: -2.4459231166078883
Energy: -1.8858333466753996
Energy: -2.1984682112397325
Energy: -1.8413439853519655
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Energy: -2.0734146711970105
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Energy: -1.5660435155524248
Energy: -2.216951495549211
Energy: -1.8503426320690888
Energy: -1.7279137839612655

minimum gb energy = -3.3229409805896983 eV
minimum distance =  2.30336843646461 Angstroms
sigma value = 33


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

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minimum gb energy = -4.467288458560794 eV
minimum distance =  2.32300522630645 Angstroms
sigma value = 67


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

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minimum gb energy = -2.2606025920211406 eV
minimum distance =  2.37413560905944 Angstroms
sigma value = 3


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

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minimum gb energy = -6.96265344295678 eV
minimum distance =  2.29585743509017 Angstroms
sigma value = 81


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

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Energy: -3.712490860408902
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Energy: -1.963828129446183
Energy: -2.848964310348638
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Energy: -2.1562205318271332
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Energy: -3.4862327302588523
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Energy: -1.7616068665642035
Energy: -3.5685666878924582
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Energy: -1.768262652209237
Energy: -2.6386942006650367
Energy: -2.506525942663088
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Energy: -2.857142668234048
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Energy: -3.061911764240336
Energy: -2.4002314968332072
Energy: -2.138930927809822
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Energy: -2.145187597034596
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Energy: -3.875878491157479
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Energy: -4.203657449427154
Energy: -3.995758812635915
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Energy: -2.958848539507478
Energy: -2.621557377385669
Energy: -3.0732047120623
Energy: -2.4941874798782253
Energy: -3.0286647719293893
Energy: -3.9481770538405887
Energy: -3.730098474997689
Energy: -2.710119831974245
Energy: -1.803699525213255
Energy: -4.765056522979437
Energy: -4.236689021732129
Energy: -3.6277334641037653
Energy: -4.0287948298239025
Energy: -2.55507935408134
Energy: -2.601874015023598
Energy: -2.403587671067294
Energy: -2.5946323981505284
Energy: -2.834538731602342
Energy: -2.65647475499092
Energy: -2.339873673625103
Energy: -3.7822119910618066
Energy: -1.7709067906283094
Energy: -2.15881306876582
Energy: -4.982477680302623
Energy: -1.6976887666092593

minimum gb energy = -5.273450446197116 eV
minimum distance =  2.39870070789275 Angstroms
sigma value = 43


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

Energy: -1.5422284745435024
Energy: -1.2330004643814474
Energy: -1.3977531364016236
Energy: -3.3684956958539174
Energy: -1.2585771216279344
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Energy: -2.1216222880524276
Energy: -1.8208505861891675
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Energy: -1.6840668079904488
Energy: -2.183924389468232
Energy: -2.6618796177803623
Energy: -1.8268855322967574
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Energy: -2.2895971821959096
Energy: -2.0279608799534254
Energy: -2.2347256845178705
Energy: -2.872356973404773
Energy: -3.325774076662979
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Energy: -2.0156631171425117
Energy: -3.2162922173576747
Energy: -1.966735019240733
Energy: -1.9712883844156488
Energy: -1.984711710984143
Energy: -1.8637245574700265
Energy: -1.7450067541353658
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Energy: -1.9254856834316825
Energy: -2.1531180533956267
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Energy: -3.467403750389462
Energy: -1.9394340362811404
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Energy: -2.0522325173272025
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Energy: -2.1819620005689
Energy: -1.718279471554078
Energy: -1.5727033912379131
Energy: -1.876125738401315
Energy: -2.3248380722419055
Energy: -1.7212721535831985
Energy: -1.8090517204272785
Energy: -1.5918296378321402
Energy: -2.778156917963276
Energy: -1.3950127130540686
Energy: -2.7861817435635614
Energy: -2.506798346060249
Energy: -2.275916779183835
Energy: -2.321746805767663
Energy: -2.459555415775961
Energy: -2.0285851468440876
Energy: -1.7037900953683027
Energy: -2.3206630196061093
Energy: -2.0102469159748
Energy: -3.643016507347648
Energy: -3.4501455356408837
Energy: -1.7613243146968856
Energy: -3.231709839253022
Energy: -3.3618873577278863
Energy: -1.8951522170030737
Energy: -1.8283739080380057
Energy: -1.7714747461549791
Energy: -1.9587551962209766
Energy: -1.9317689510185474
Energy: -1.9257357198976603
Energy: -2.264116382826908
Energy: -1.9326462887219775
Energy: -2.297204783353049
Energy: -2.358956794090275
Energy: -2.998644056479806
Energy: -1.6819256574159618
Energy: -2.2236793350589044
Energy: -1.8048410215713309
Energy: -1.8995548844467225
Energy: -1.7409074969095701
Energy: -1.8895503568721717
Energy: -1.6933073924596858
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Energy: -2.6104276594054645
Energy: -1.7842376499654853
Energy: -2.9663704590875306
Energy: -2.7953244192414783
Energy: -1.7614005305530585
Energy: -1.8832307609744627
Energy: -3.321452268080769
Energy: -2.9708169144104497
Energy: -1.5397222912653208
Energy: -3.5562501107381497
Energy: -1.777646222148313
Energy: -2.0158439512874895
Energy: -1.3980517240987405
Energy: -1.4686272450363125
Energy: -1.6536906914965726
Energy: -1.7222691709432805
Energy: -1.7847184507514111
Energy: -1.7439093788409843
Energy: -1.4185495365437149
Energy: -1.5696409237645617
Energy: -2.0662875868967117
Energy: -1.580672003954838
Energy: -1.443271276680784

minimum gb energy = -3.643016507347648 eV
minimum distance =  2.33035396478764 Angstroms
sigma value = 57


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

Energy: -2.275180552060006
Energy: -2.2064279682237626
Energy: -2.168919200162883
Energy: -1.6346253247589222
Energy: -2.092856251049318
Energy: -2.165291561267682
Energy: -2.780627213490829
Energy: -2.5944105326819384
Energy: -2.5635504460476173
Energy: -2.309854483374814
Energy: -2.440323912505914
Energy: -2.2246876725248423
Energy: -2.2847317154498614
Energy: -2.2193646301748347
Energy: -2.1822972594206167
Energy: -2.330022287610412
Energy: -2.0269923451744143
Energy: -2.1080680136512626
Energy: -3.2749629354362226
Energy: -1.8316766435830791
Energy: -1.7241887768559396
Energy: -2.20228378980973
Energy: -2.0247356453454683
Energy: -2.10567221499319
Energy: -3.2598919344379684
Energy: -1.9701619507682258
Energy: -1.8224812985099985
Energy: -2.4750017465848098
Energy: -2.1002436437646494
Energy: -2.105268409983637
Energy: -2.9150648742709677
Energy: -1.6933426216263943
Energy: -1.8974412739817605
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Energy: -2.533722643784655
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Energy: -2.355959321121853
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Energy: -2.3132092419797714
Energy: -2.85176815676966
Energy: -2.04180111311921
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Energy: -2.0811046606091774
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Energy: -2.2293049397618434
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Energy: -2.3015537754030775
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Energy: -2.25083009297803
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Energy: -3.1954650019043367
Energy: -2.1667078609903343
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Energy: -1.9241426520921698
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Energy: -2.289068704326098
Energy: -2.384617321067971
Energy: -2.4711011332844137
Energy: -2.312379126545205
Energy: -2.3666812006704925
Energy: -3.1788096184413246
Energy: -2.411202614222217
Energy: -2.3717857155027366
Energy: -2.079675110812673
Energy: -2.372811455898199
Energy: -2.367287750035022
Energy: -2.9460212377438677
Energy: -2.0057166158579047
Energy: -2.0664368694835367
Energy: -2.1090800182862366
Energy: -2.121983996452293
Energy: -2.070903916133736
Energy: -2.709227209341982
Energy: -2.112381030060355
Energy: -1.8888010299495488
Energy: -1.9466155495806974
Energy: -2.0619473699414907
Energy: -1.862749747533786
Energy: -2.77894154108309
Energy: -2.1124321542662856
Energy: -2.3292203321129095
Energy: -2.1600635739773804
Energy: -2.009333242737594
Energy: -2.299646293242155
Energy: -2.795218608902581
Energy: -2.3002384624827075
Energy: -2.1418686932159283
Energy: -1.537047533590017
Energy: -2.3100067458942095
Energy: -2.170794078667038

minimum gb energy = -3.2749629354362226 eV
minimum distance =  2.34903833440481 Angstroms
sigma value = 17


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

Energy: -3.0770479113580196
Energy: -2.0609866656375617
Energy: -2.360998785093307
Energy: -2.1592954446771198
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Energy: -3.1938918315302436
Energy: -2.020345049646585
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Energy: -2.2189756330346944
Energy: -2.150089286535644
Energy: -2.692563685981954
Energy: -3.4805667631691843
Energy: -2.7471885306253783
Energy: -2.1013734836237865
Energy: -3.237863416341037
Energy: -2.4258731189062734
Energy: -2.2412932695394203
Energy: -3.1418960327083307
Energy: -2.3513165984739
Energy: -2.6200231110042873
Energy: -2.02567916520491
Energy: -2.1100628825021377
Energy: -1.9409655480724535
Energy: -3.1047121388607333
Energy: -2.15790015761772
Energy: -2.258224858349839
Energy: -2.3450186813169296
Energy: -2.0174426810706225
Energy: -2.2316337502847503
Energy: -3.2899455910361635
Energy: -2.149355086293354
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Energy: -2.2570694418202804
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Energy: -2.1892853790219675
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Energy: -2.1969766806317828
Energy: -2.2109083218971235
Energy: -2.912461527769076
Energy: -2.390709094020279
Energy: -2.3441716143973985
Energy: -1.8007258548800533
Energy: -2.433208853340737
Energy: -2.27359337367864
Energy: -3.294682755763744
Energy: -2.2839220164455902
Energy: -2.1172718311193273
Energy: -2.0208275504438316
Energy: -2.151320296677216
Energy: -2.047318629301952
Energy: -3.54147393400254
Energy: -2.219066332682892
Energy: -2.2930281088262543
Energy: -2.1538615871681057
Energy: -2.112019642597854
Energy: -2.0951417227229583
Energy: -3.1270008331103005
Energy: -2.2276629410057875
Energy: -2.1349861379965938
Energy: -2.2582952714666495
Energy: -2.187142101705509
Energy: -2.1807052282625325
Energy: -2.544060318572327
Energy: -2.415248932024408
Energy: -2.228215869951566
Energy: -1.970272081079475
Energy: -2.325066592837937
Energy: -1.948703960976346

minimum gb energy = -3.54147393400254 eV
minimum distance =  2.29392082717454 Angstroms
sigma value = 17


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

Energy: -4.281330344878213
Energy: -2.8441230715534553
Energy: -2.798589694771231
Energy: -3.398845456584504
Energy: -2.8291799030907403
Energy: -2.7985822766279975
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Energy: -3.1981969956505054
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Energy: -3.6134421955193994
Energy: -2.879833342096699
Energy: -3.0886782774413466
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Energy: -2.7411724167638614
Energy: -3.033508837886864
Energy: -4.581419093759157
Energy: -3.222112625016663
Energy: -2.980295373498419
Energy: -3.4280714643180166
Energy: -3.1359613973456697
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Energy: -4.298520533908381
Energy: -3.0806664869014404
Energy: -2.9688441779023917
Energy: -3.470713958393632
Energy: -2.9278068349898247
Energy: -2.918241141302248
Energy: -4.590880091636638
Energy: -3.13598249201999
Energy: -2.886891883362615
Energy: -2.9244060118426427
Energy: -3.160067433927815
Energy: -2.831098933337943
Energy: -4.6211673339510675
Energy: -3.2074412164463224
Energy: -3.171426868214673
Energy: -3.450359142424429
Energy: -2.6649938774564617
Energy: -3.016391669705227
Energy: -4.348486551277659
Energy: -3.0626971267227554
Energy: -2.970236216950077
Energy: -2.9304308102557077
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Energy: -2.5767127510477796
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Energy: -3.831002051754999
Energy: -2.7602647223689187
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Energy: -2.916818291950634
Energy: -2.5665279056329298
Energy: -3.257401806759068
Energy: -3.1262372356825403

minimum gb energy = -5.0278606675876 eV
minimum distance =  2.33767650170412 Angstroms
sigma value = 57


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

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Energy: -3.9728779265187675
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Energy: -4.440520611083578
Energy: -3.9138143258011553
Energy: -3.774790548305358
Energy: -4.484402936910696
Energy: -4.712572704590105
Energy: -4.548979804520545
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Energy: -4.711980654159942
Energy: -4.428814825305177
Energy: -4.107486660764094
Energy: -4.091848981942204
Energy: -4.191057332454433
Energy: -4.283721673734078
Energy: -4.044168013964063
Energy: -4.0386018396104415
Energy: -3.823403218785315
Energy: -3.7473598777482877
Energy: -3.918477815492654
Energy: -4.028947251737636
Energy: -4.074542460777897
Energy: -4.266072451431373
Energy: -4.226472545427789
Energy: -4.140062386279087
Energy: -4.2527187370947965
Energy: -4.284196286062812
Energy: -3.973108905497408
Energy: -4.523160452931031
Energy: -4.41172289240775
Energy: -4.344654489180167
Energy: -3.606986806143884
Energy: -4.444405074887687
Energy: -3.7680986475216036

minimum gb energy = -5.6251047141247685 eV
minimum distance =  2.31332897218768 Angstroms
sigma value = 43


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

Energy: -3.487440125242397
Energy: -2.118506412500073
Energy: -2.9225661894656194
Energy: -2.3685278964083283
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Energy: -3.385077677950911
Energy: -3.432292119864359
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Energy: -2.4643759791444477
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Energy: -3.2677008247625206
Energy: -2.1859428595957087
Energy: -3.2688843827770455
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Energy: -2.3326949747884527
Energy: -3.584568065550785
Energy: -2.667897341917231
Energy: -2.6246185967088826
Energy: -2.429611802723915
Energy: -3.270007407757116
Energy: -2.6829398958804824
Energy: -2.474940829074896
Energy: -2.733041084329796
Energy: -3.0013952516722395
Energy: -3.2159690900108715
Energy: -3.36145631072977
Energy: -2.9761260340251376
Energy: -3.0327067582160043
Energy: -2.7488609048429415
Energy: -2.229561089644878
Energy: -3.3398356875447175
Energy: -2.5817650897432562
Energy: -2.3205311048670585
Energy: -2.956475806613624
Energy: -2.505431044394642
Energy: -2.664378434329845
Energy: -3.112527280383753
Energy: -2.643550351419645
Energy: -2.4047927436352423
Energy: -2.4096088603984547

minimum gb energy = -4.584549120672495 eV
minimum distance =  2.31450170628649 Angstroms
sigma value = 81


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

Energy: 0.1455760552753737
Energy: -1.117317284549296
Energy: -1.0714095717499943
Energy: 0.010235897520214622
Energy: -1.4279280055471093
Energy: 0.20197417153052974
Energy: -3.950115402743041
Energy: -1.2993035113657787
Energy: -1.584175450150476
Energy: -1.2823845268843856
Energy: -1.3681837961700918
Energy: -1.7245778751644045
Energy: -2.007026334793437
Energy: -0.07010655472651871
Energy: -0.07627338781304505
Energy: -1.299567544549756
Energy: -0.06987087547577188
Energy: -0.07622835601114995
Energy: -0.9408749868781825
Energy: -0.06973276748637476
Energy: -0.11443097081060537
Energy: -1.4525440717384233
Energy: -0.07008194493025825
Energy: -0.07600309512845382
Energy: -0.13181501773058474
Energy: -1.1205348205942713
Energy: -0.9446376019544627
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Energy: -1.0877484717071448
Energy: -1.313865650003242
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Energy: -1.1487762892717142
Energy: 0.010497297916422331
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Energy: -0.941928380333141
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Energy: -1.1239668709528265
Energy: -1.223537998950197
Energy: -1.065801701486996
Energy: -1.4046857194546263
Energy: -1.2066852551619878
Energy: -1.2741962304638879
Energy: -0.02785410947761939
Energy: -0.07617648144991505
Energy: -1.1178874869513862
Energy: -0.027591591394276617
Energy: -0.0763758366724026
Energy: -1.7316335073113822
Energy: -0.06994426561882285
Energy: -0.11489440373100242
Energy: -1.2990463383392374
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Energy: -1.4610579906156833
Energy: -1.282936479431502
Energy: -0.13514809288944712
Energy: -1.5008858229541262
Energy: -1.2103102278277074

minimum gb energy = -3.950115402743041 eV
minimum distance =  2.30856608801881 Angstroms
sigma value = 3


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

Energy: -1.5227759769774596
Energy: -2.95459134500042
Energy: -2.086160770055243
Energy: -1.7595332170576563
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Energy: -4.232926947528961
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Energy: -3.927012313649519
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Energy: -2.948309271859822
Energy: -2.4843534233019886
Energy: -2.528837118518622
Energy: -3.5110535243201872

minimum gb energy = -4.847563782852612 eV
minimum distance =  2.32812680385474 Angstroms
sigma value = 67


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

Energy: -2.2606942277985627
Energy: -4.239444326028637
Energy: -2.9592985697013896
Energy: -1.59752828135667
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Energy: -5.030078747278791
Energy: -6.607630696084434
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Energy: -4.238959869691284
Energy: -6.005837978900884
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Energy: -5.148911831989294
Energy: -4.136107708571877
Energy: -4.683262367697867
Energy: -4.744394576499344

minimum gb energy = -6.807546761441216 eV
minimum distance =  2.31826667205065 Angstroms
sigma value = 33


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

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Energy: -3.090981329359403
Energy: -3.0449254521195064
Energy: -3.134182440137928
Energy: -3.2178001742997115
Energy: -2.8171400482497253
Energy: -4.1142975385660225
Energy: -3.3070064528226446
Energy: -2.3915823745468763
Energy: -2.946374440415717
Energy: -3.9415885199639438
Energy: -2.9778047969059283
Energy: -2.515729786399502
Energy: -2.857201587649389
Energy: -3.2229508168478165
Energy: -3.114534570609875
Energy: -3.2364172350940397
Energy: -2.8289121391823095
Energy: -3.4031345548052485
Energy: -2.629059478707798
Energy: -4.113926196727333
Energy: -3.0222928753393643
Energy: -2.5831804293562186
Energy: -2.7667812259813576
Energy: -3.0241703325774156
Energy: -2.740078677614891
Energy: -2.652232436785969
Energy: -3.8872762019716043
Energy: -1.4650246439768713
Energy: -2.162210465515338
Energy: -2.7378102296582365
Energy: -4.346153104213895
Energy: -2.3453758655749932
Energy: -4.130431546219891

minimum gb energy = -5.925897944132697 eV
minimum distance =  2.26298252926493 Angstroms
sigma value = 41


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

Energy: -2.1825183208006207
Energy: -2.1383976128182938
Energy: -1.4686924502645506
Energy: -2.6352751985070424
Energy: -1.9170568107059638
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Energy: -1.7076474299785471
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Energy: -2.470339065754884
Energy: -2.3530494711301237
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Energy: -2.8235189444022226
Energy: -2.6528198405219943
Energy: -1.9957658864772254
Energy: -2.5936264546898435
Energy: -2.5401611374586137
Energy: -2.4957405830795256
Energy: -2.81884601692405
Energy: -2.4157768603498733
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Energy: -2.8275849802865545
Energy: -2.1331135960253476
Energy: -2.3082337247502394
Energy: -2.915181381038596
Energy: -1.8207332112704835
Energy: -1.813879458799094
Energy: -2.844557981089504
Energy: -1.6885969621484522
Energy: -2.1559334727951183
Energy: -1.3537043315118298
Energy: -2.9962603770510774
Energy: -2.241099742202168
Energy: -1.5942828929105441
Energy: -2.290902876667917
Energy: -2.4532672076910558
Energy: -2.2874194000923693
Energy: -2.416276493936111
Energy: -2.666427793199253
Energy: -2.3949267599009936
Energy: -2.898616336422352
Energy: -2.6751987895745426
Energy: -2.323122816400834
Energy: -2.7422122659565593
Energy: -2.8046715644804148
Energy: -2.8076188208344512
Energy: -2.8880996963864614
Energy: -2.9648118593786763
Energy: -2.3899132647263497
Energy: -1.9583274992229391
Energy: -2.464478336986882
Energy: -2.7028933405225253
Energy: -1.708793754890594
Energy: -2.708134348184133
Energy: -2.48643741995671
Energy: -2.7409882618685417
Energy: -2.4441116488909898
Energy: -2.635889085564524
Energy: -2.46859693091337
Energy: -2.6042700774405416
Energy: -2.8342865653957685
Energy: -3.1000716390717766
Energy: -1.3975391536185
Energy: -2.13606661903903
Energy: -3.1457383341046388
Energy: -1.9442017573518175
Energy: -2.3934670811777763
Energy: -2.597373119156455
Energy: -2.560464399331283
Energy: -2.171860752813758
Energy: -2.059430591432331
Energy: -2.608582296177995
Energy: -1.6499137679757678
Energy: -2.0767161482517427
Energy: -1.5143422013033077
Energy: -2.960246757118867
Energy: -1.883143661001773
Energy: -1.6291467273495766

minimum gb energy = -3.162788901774768 eV
minimum distance =  2.34604534687666 Angstroms
sigma value = 11


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

Energy: -1.8821208498819346
Energy: -1.858560000223921
Energy: -1.1567734521443198
Energy: -0.7161013151166811
Energy: -2.1831558968231124
Energy: -1.606725661484993
Energy: -1.9341999416880633
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Energy: -3.2025627129379552
Energy: -3.235438803770011
Energy: -2.1153765855479794
Energy: -2.5704693088664685
Energy: -2.6046306494723916
Energy: -1.7884511109879586
Energy: -2.0286494979068412
Energy: -2.5153548582173473
Energy: -1.6431638634211065
Energy: -2.44634921671927
Energy: -2.2628642687960765
Energy: -2.1300021039138364
Energy: -2.1038961345835587
Energy: -3.2845414121366607
Energy: -2.3297670192254367
Energy: -2.3939502935577894
Energy: -2.6475073793576813
Energy: -1.7786794243214077
Energy: -2.717014815429301
Energy: -2.709414084540957
Energy: -2.9338450482204013
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Energy: -2.8994155341519967
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Energy: -1.5443308542788203
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Energy: -3.946082704800882
Energy: -2.67095151887897
Energy: -1.8740849919082527
Energy: -1.5116314487254747
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Energy: -1.9388587810283666
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Energy: -2.1958144830733013
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Energy: -1.5014154242587423
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Energy: -2.229002789788116
Energy: -2.0672660044141677
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Energy: -2.6820947495120797
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Energy: -2.6524216545839083
Energy: -1.7291045136124787
Energy: -2.1146679615639647
Energy: -1.7569833025980042
Energy: -2.814719960713969
Energy: -2.229824598371413
Energy: -3.2164593697337622
Energy: -1.6173028374547427
Energy: -1.6713220565554228
Energy: -1.8582195020718888
Energy: -2.412202620018485
Energy: -1.9350481328298341
Energy: -2.8122084965667273
Energy: -1.6283754356167117
Energy: -1.7338320471172497
Energy: -1.654955952630386
Energy: -2.073293699445643
Energy: -1.8375904397568192
Energy: -1.704579716606821
Energy: -1.5854152362055796
Energy: -1.7054759720956243
Energy: -2.589521253953337
Energy: -1.4120498906552346
Energy: -1.773863412945877
Energy: -1.3544283520052294
Energy: -2.090849393860706
Energy: -2.5075764297684735
Energy: -1.8411852592093545
Energy: -1.482662812161454
Energy: -1.971902237200591
Energy: -2.6906656886799794
Energy: -1.8252959686623813
Energy: -2.0629223956640326
Energy: -2.8638697703518288
Energy: -2.8415994270862224
Energy: -1.73730009083717
Energy: -1.7584561855228087
Energy: -1.679373416298468
Energy: -2.1287237584650565
Energy: -2.0548464914512814

minimum gb energy = -3.946082704800882 eV
minimum distance =  2.26833843079566 Angstroms
sigma value = 57


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

Energy: -0.3205871928325717
Energy: -1.6128958715802406
Energy: -1.2498241945398667
Energy: -1.0284869874476097
Energy: -1.5830835225432411
Energy: -0.8029742159939087
Energy: -2.098172439459328
Energy: -1.494433926433542
Energy: -1.4066387579814719
Energy: -1.6830189084058575
Energy: -1.5006195016398334
Energy: -1.1342173270665878
Energy: -1.98346431409457
Energy: -1.3048554787837379
Energy: -4.4190130405902295
Energy: -1.462785034467846
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Energy: -1.390831697560812
Energy: -2.047143938526174
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Energy: -1.982438270091646
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Energy: -1.2315769537843035
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Energy: -1.5848655739885529
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Energy: -1.6679312649727895
Energy: -1.7060408221830892
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Energy: -0.9962993904464935
Energy: -3.2473724240842086
Energy: -1.9605115713675267
Energy: -1.4359942192940047
Energy: -1.496127905253803
Energy: -1.3374147831002405
Energy: -1.4294040771691605
Energy: -1.747079601712791
Energy: -1.376295410085422
Energy: -1.7682541967274281
Energy: -1.75723021723929
Energy: -1.481433193123939
Energy: -1.675470279289782
Energy: -1.7955682880802792
Energy: -1.8186385692755156
Energy: -1.2951323806463908
Energy: -1.196377604614177
Energy: -1.4422361510460726
Energy: -1.4482057949340668
Energy: -1.5443371610892571
Energy: -1.895320622601979
Energy: -1.3441155447632391
Energy: -1.5437148748513025
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Energy: -1.47333095673517
Energy: -2.0431709666987095
Energy: -1.9631669830454281
Energy: -1.8130246120865086
Energy: -1.775801788933064
Energy: -1.6617037619730366
Energy: -1.8247255875278454
Energy: -1.620754444171989
Energy: -1.2172366899950673
Energy: -0.9626531489006916
Energy: -1.693593475269509
Energy: -1.2878838911075337
Energy: -3.0810117145339637
Energy: -1.9119513755057975
Energy: -1.478265114379838
Energy: -1.6880719124898402
Energy: -1.7132527763999987
Energy: -1.4790183727583945
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Energy: -1.8867283066571583
Energy: -1.5842490692472977
Energy: -1.5934211367224855
Energy: -4.038179479039214
Energy: -3.6027934864437046
Energy: -1.423304512303183
Energy: -2.030461490771534
Energy: -1.604719642773869
Energy: -1.73132112964365
Energy: -1.7519572833170443
Energy: -1.5732723620028828
Energy: -1.767655675457401
Energy: 0.7312610344012818
Energy: -1.5310589393115974
Energy: -1.0307086243643895
Energy: -0.8569290244532831
Energy: -1.5476140691699973
Energy: -1.5097764865671368
Energy: -1.835435846287839
Energy: -1.589512988112065
Energy: -1.6115024747396753
Energy: -1.4757785461305541
Energy: -1.4874316790646007
Energy: -1.4153224452124178

minimum gb energy = -4.4190130405902295 eV
minimum distance =  2.27175391976157 Angstroms
sigma value = 9


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

Energy: -3.4959780867957457
Energy: -2.319102287900466
Energy: -2.1718848390871583
Energy: -2.4004633232797037
Energy: -2.3094899660286035
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Energy: -3.1956440112903515
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Energy: -3.651054031875756
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Energy: -3.4148050388669957
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Energy: -2.6340737296035726
Energy: -3.0586138412702866
Energy: -5.3875960629754776
Energy: -2.517053405408543
Energy: -2.0059048820118317
Energy: -2.172937159915299
Energy: -2.5658092141086577
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Energy: -2.517559047386434
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Energy: -2.4213348435390816
Energy: -2.3271947311561623
Energy: -3.1605001540404243
Energy: -2.3799374452765063
Energy: -2.844922879184334
Energy: -2.2348652296118363
Energy: -4.193767436125339
Energy: -2.975285631353113
Energy: -2.2574184015662984
Energy: -2.324108733807636
Energy: -2.794421982000333
Energy: -2.513701927116734
Energy: -3.291413384558346
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Energy: -2.674683766888594
Energy: -2.6404914692609114
Energy: -2.5652381658295402
Energy: -2.55257289716324
Energy: -2.6529604117949166
Energy: -2.658800453567709

minimum gb energy = -5.3875960629754776 eV
minimum distance =  2.29962674411169 Angstroms
sigma value = 27


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

Energy: -1.180672505785699
Energy: -2.5610200989362473
Energy: -3.7302876428346976
Energy: -2.7797708390643194
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Energy: -3.575541383023566
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Energy: -3.304145025276332
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Energy: -2.757935427557718
Energy: -2.818345763732451
Energy: -2.3638979878983406
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Energy: -2.9682117886275057
Energy: -2.88667843176995
Energy: -3.2309994187657542
Energy: -2.5582387306937444

minimum gb energy = -4.234939358878183 eV
minimum distance =  2.23241433741627 Angstroms
sigma value = 19


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

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Energy: -1.7936171072630187
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Energy: -1.2411022053227911
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Energy: -1.580144914850323
Energy: -1.6576665309002288
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Energy: -1.7324391194602198
Energy: -1.8948095669338687
Energy: -1.7755543247342442
Energy: -1.6466973993612537
Energy: -1.5176697931171774
Energy: -1.5773758376434839
Energy: -1.7055516721083737
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Energy: -1.546945462348683
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Energy: -1.9112843687360326
Energy: -1.1790764146388046
Energy: -1.6854621160777241
Energy: -1.108455806533789

minimum gb energy = -3.4825363351504044 eV
minimum distance =  2.28970702512418 Angstroms
sigma value = 101


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

Energy: -1.56656482808753
Energy: -1.5063579801857272
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Energy: -1.633510873083129
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Energy: -1.56334383950536
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Energy: -1.5657983760939367
Energy: -1.6023769611704144
Energy: -1.5702061073965392
Energy: -1.8057355601251999
Energy: -2.215767954956523
Energy: -3.122373870396799
Energy: -1.6540150364830541
Energy: -1.7444116535474237
Energy: -1.7181956757650059
Energy: -1.7802133564207574
Energy: -1.7139854596856907
Energy: -1.5533262335671785
Energy: -1.545716401526468
Energy: -1.5672474979953401
Energy: -1.6314688222977891
Energy: -1.427620337325046
Energy: -2.3227268029898944
Energy: -3.345209162778333
Energy: -4.291587755448946
Energy: -1.4240734085871034
Energy: -1.377993146832797
Energy: -1.8340278982805749

minimum gb energy = -4.291587755448946 eV
minimum distance =  2.31770851773234 Angstroms
sigma value = 33


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

Energy: 0.017051583183451985
Energy: -4.442984864720411
Energy: -1.8538052912298921
Energy: 0.018190551367744574
Energy: -3.1996353797643944
Energy: -1.8317513316990486
Energy: 0.2522697485569693
Energy: -3.2580781667276666
Energy: -3.9577879139849843
Energy: -1.4455560747274998
Energy: -2.577886978921512
Energy: -2.0832879684680523
Energy: 1.2469083155544995
Energy: -3.2775816542265392
Energy: -3.2133570036411157
Energy: -2.7936969965063847
Energy: -2.295358085134978
Energy: -3.25204326176039
Energy: 0.017694897171505783
Energy: -2.659271397698288
Energy: -3.090440445781592
Energy: -1.4457472236256896
Energy: -2.5899365499931397
Energy: -2.1654269486303077

minimum gb energy = -4.442984864720411 eV
minimum distance =  2.41128197163409 Angstroms
sigma value = 1