Model name: model_name=MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Ni
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.521392315626145
cohesive_energy=4.790376740862582
mass=58.6934
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=[2.8342664873123397e-19, 3.4936422810350395e-19, 4.11603983804502e-19, 4.621526566072019e-19, 5.046375744109799e-19, 5.411351581335e-19, 5.72909525138988e-19, 6.008066246901959e-19, 6.254224664949719e-19, 6.471992513043e-19, 6.664798449178559e-19, 6.835302086568839e-19, 6.985666363669739e-19, 7.117701740077679e-19, 7.23289824006228e-19, 7.33250556139806e-19, 7.41761318419614e-19, 7.48918241443692e-19, 7.54804638397008e-19, 7.59491005051458e-19, 7.630414284724019e-19, 7.65516791371932e-19, 7.669683634023359e-19, 7.674426076859999e-19, 7.669331155163879e-19, 7.6528768011327e-19, 7.623092337506639e-19, 7.577670629932739e-19, 7.513823891067839e-19, 7.4282676588122395e-19, 7.317044556879959e-19, 7.175380098901679e-19, 6.997506448994999e-19, 6.77635800820398e-19, 6.503331088004039e-19, 6.16775519201274e-19, 5.75634827593422e-19, 5.25243168100854e-19, 4.634888719199579e-19, 3.87665862715908e-19, 2.94274986720048e-19, 1.78721201346066e-19, 3.4898771659451395e-20, -1.454505615820854e-19, -3.73690075937526e-19, -6.65787704611968e-19, -1.0447409307921839e-18, -1.5445912014207719e-18, -2.2174445049886798e-18, -3.1463544738492e-18, -4.47024904828974e-18, -6.436408170001859e-18, -9.52151143113324e-18, -1.47490773307821e-17]
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.01947170604435758
Energy: -2.367894301382149
Energy: -1.4650055771730444
Energy: -6.163830746211677
Energy: -4.248453131232787
Energy: -1.5325006498413793
Energy: -4.259748514264107
Energy: -5.577258427892756
Energy: -5.603681744193381
Energy: -2.7668376082666826
Energy: -3.3857676734664524
Energy: -5.405144620375223
Energy: -1.4410046284415685
Energy: -3.0312915628667336
Energy: -5.594091870201545
Energy: -5.901362530270911
Energy: -5.454763266696852
Energy: -5.751182673880642
Energy: -6.1638303845836315
Energy: -2.848266986825579
Energy: -1.5753620844264653
Energy: -6.096810720391874
Energy: -2.737837741877588
Energy: -5.883836178163408
Energy: -4.21769506667724
Energy: -3.3441791255008413
Energy: -2.8486317446400133
Energy: -5.471945171880817
Energy: -3.3351318698763204
Energy: -3.167038289573226
Energy: -1.5440588699215665
Energy: -5.371566789266291
Energy: -3.0834829867514766
Energy: -6.016148832022881
Energy: -3.191555214216801
Energy: -0.2581954359150164

minimum gb energy = -6.163830746211677 eV
minimum distance =  2.36734278083484 Angstroms
sigma value = 1


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

Energy: -2.620928297822748
Energy: -5.033325787225874
Energy: -5.2789945513320875
Energy: -5.107724085827004
Energy: -3.7919341551049706
Energy: -4.6610782400829835
Energy: -2.9934380984451217
Energy: -5.541050888867096
Energy: -5.24599718200067
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Energy: -4.8763657774428575
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Energy: -4.813924784575048
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Energy: -4.851505636696624
Energy: -5.56273086248277
Energy: -5.573687766498105
Energy: -5.3631510202629125
Energy: -4.946433497757539
Energy: -3.3915524679760303
Energy: -5.173647171302348
Energy: -5.167562812773986
Energy: -5.0644221225516866
Energy: -5.642582014874861
Energy: -4.989854583353401
Energy: -3.2584146127789326
Energy: -5.187014709512715
Energy: -5.053637314424587
Energy: -5.340624051008433
Energy: -5.462932727935245
Energy: -5.717044986936991
Energy: -2.891143076340056
Energy: -5.208060023980981
Energy: -5.069234781275711
Energy: -4.96155964868798
Energy: -5.454393171149347
Energy: -5.088745979174992
Energy: -3.0402119220058905
Energy: -5.528538304515239
Energy: -5.285541782808802
Energy: -5.121052007999845
Energy: -5.02865627688504
Energy: -5.208843227774824
Energy: -2.9206817980969246
Energy: -4.974209674977497
Energy: -4.8480091051775025
Energy: -5.574919179318154
Energy: -4.810877049158054
Energy: -5.468037465793863

minimum gb energy = -5.746819166072639 eV
minimum distance =  2.27613690352815 Angstroms
sigma value = 33


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

Energy: -2.909747022501073
Energy: -4.124595380487694
Energy: -4.030595672798841
Energy: -3.869225472235335
Energy: -3.982156832614007
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Energy: -4.406237839424283
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Energy: -4.517999829233259
Energy: -4.502127705458301
Energy: -4.527159672126919
Energy: -4.4941621445972935

minimum gb energy = -5.021110464590861 eV
minimum distance =  2.28915056720274 Angstroms
sigma value = 51


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

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Energy: -1.9106453886323898
Energy: -3.7526011142879447
Energy: -3.459475903838933
Energy: -4.101880660535639
Energy: -3.9407601268135335
Energy: -3.8832642596400233
Energy: -1.7104414690594378
Energy: -3.4474035304464308
Energy: -3.6364146433699798
Energy: -3.7717223973133236
Energy: -3.817617594123139
Energy: -3.326491852545152

minimum gb energy = -4.264310797110194 eV
minimum distance =  2.28868257969397 Angstroms
sigma value = 19


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

Energy: -1.2455984357983458
Energy: -2.4936563007109376
Energy: -3.1312177371457848
Energy: -2.934431262252607
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Energy: -2.6729470162697915
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Energy: -2.754575364882787
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Energy: -3.131156105682924
Energy: -3.1121154819567907
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Energy: -2.9449530643916133
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Energy: -3.233061729756448
Energy: -3.038634364690478
Energy: -1.7046538797646578
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Energy: -3.041943709637016
Energy: -2.9119711165642475
Energy: -2.8892447182089316
Energy: -1.8391515303766153
Energy: -3.036077261657361
Energy: -2.7262840594364803
Energy: -2.67022613285217
Energy: -2.949961209341959
Energy: -2.9021887241897475
Energy: -2.1469833135377363
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Energy: -3.153179224017587
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Energy: -3.2054603296062827
Energy: -3.140097900487553
Energy: -2.1733644734233324
Energy: -3.0058646565487184
Energy: -2.977609475151527
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Energy: -2.896883391971587
Energy: -3.012713369219453
Energy: -1.9561912081372774
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Energy: -2.8947970652532375
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Energy: -2.9592425813476857
Energy: -1.7388823917049703
Energy: -3.061847337493414
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Energy: -1.874595413991617
Energy: -2.8384885185552466
Energy: -2.9731148247161845
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Energy: -3.0337029010902783
Energy: -2.582236587000951
Energy: -2.1604180688640438
Energy: -3.0472924738221003
Energy: -3.1130691515108873
Energy: -2.9535369928999207
Energy: -2.96008013823154
Energy: -3.021614507911794
Energy: -1.6227084944306456
Energy: -3.0070725077543274
Energy: -2.860975699605801
Energy: -2.977538219671951
Energy: -2.5396045152254367
Energy: -2.7852654599599718
Energy: -1.3807542715652634
Energy: -2.5811139931190774
Energy: -3.031626855700965
Energy: -2.8196505856887972
Energy: -2.673079423709569
Energy: -2.988140767631807

minimum gb energy = -3.288556036163155 eV
minimum distance =  2.30933390973618 Angstroms
sigma value = 27


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

Energy: -2.2566522803162323
Energy: -3.3307081528130786
Energy: -3.8575982264115978
Energy: -4.012736190204617
Energy: -3.1263646930713818
Energy: -3.7550209801484264
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Energy: -3.93585756326745
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Energy: -4.088471837531453
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Energy: -3.9817343552603233
Energy: -3.9984989451350668
Energy: -4.16800114514257
Energy: -4.187234308974497
Energy: -4.156531100857947
Energy: -2.136932226814442
Energy: -3.999173413762611
Energy: -4.075684185293425
Energy: -4.058283895204573
Energy: -3.9470190825322895
Energy: -3.8265672362632683
Energy: -2.275640098393154
Energy: -3.897012820866624
Energy: -4.2308487280855855
Energy: -3.7623849426080125
Energy: -3.753282731875598
Energy: -3.7534155705247607
Energy: -2.708503881928297
Energy: -3.993830271744005
Energy: -3.7994296892439605
Energy: -3.39872498911749
Energy: -3.9108982301054183
Energy: -4.363557789869113
Energy: -2.801757732506759
Energy: -3.600154656004141
Energy: -3.634424217640636
Energy: -4.165412337066902
Energy: -3.8520541633530163
Energy: -4.215789219501931
Energy: -2.589025366027762
Energy: -3.6959956041837385
Energy: -3.5768723007135383
Energy: -3.859976525141187
Energy: -3.883114071552326
Energy: -3.540966762798472
Energy: -2.362629732320682
Energy: -3.6340399669379546
Energy: -4.233366948233618
Energy: -3.3704058074134866
Energy: -3.8165713139851576
Energy: -3.977848524864945
Energy: -2.691157739092358
Energy: -4.248220215574421
Energy: -4.002219181958428
Energy: -4.054876820803965
Energy: -3.958568384076807
Energy: -3.9690577773890996
Energy: -2.5416439874138144
Energy: -4.361711317855889
Energy: -3.9778109544607787
Energy: -3.8357928979346947
Energy: -3.9983735429061142
Energy: -4.2478147550745335
Energy: -2.0178124382634626
Energy: -3.7816993386501982
Energy: -4.207755439813712
Energy: -4.033937592970354
Energy: -3.6725121853840323
Energy: -3.849299736268437

minimum gb energy = -4.363557789869113 eV
minimum distance =  2.31016945370484 Angstroms
sigma value = 9


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

Energy: -2.1195572740656883
Energy: -4.357679107880487
Energy: -3.8498896980727175
Energy: -3.773287123928693
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Energy: -5.220829057417861
Energy: -4.772489015610868
Energy: -5.067103535795883
Energy: -5.225448398737651

minimum gb energy = -5.384982273170152 eV
minimum distance =  2.30070016544734 Angstroms
sigma value = 57


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

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Energy: -4.197946975879198
Energy: -4.435708914127559
Energy: -4.775043696884053
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Energy: -3.33999181355185
Energy: -3.5479911440247665
Energy: -4.5187988725776895
Energy: -3.2608536355604647
Energy: -4.273990199447223
Energy: -3.2339712662095206
Energy: -3.407224759135262
Energy: -3.3603350633391713
Energy: -3.4108501670710045
Energy: -3.7252325998412945
Energy: -3.676677466367628
Energy: -1.8259015796271139
Energy: -2.3164473167117476
Energy: -3.7124628110109112
Energy: -3.3672175800560717
Energy: -4.094787143717972
Energy: -2.983313703640526
Energy: -3.1736164589583926
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Energy: -3.3178170045090716
Energy: -4.012032880133766
Energy: -3.0102401811588466
Energy: -3.9239966931258614
Energy: -4.416543661274403
Energy: -3.683551640059709
Energy: -4.264162428568146
Energy: -4.280795238447584
Energy: -3.3055826038219673
Energy: -3.7476922269332498
Energy: -4.057605127258196
Energy: -3.7453637808045483
Energy: -4.150316503423456
Energy: -3.8030381289949653
Energy: -3.2586420631724877
Energy: -3.7988916893043223
Energy: -3.5337943081682113
Energy: -3.3914836780685955
Energy: -3.6714945939928305
Energy: -3.851054586611729
Energy: -3.2132619841553574
Energy: -3.877796983261321
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Energy: -4.217076828582382
Energy: -4.007985327191665
Energy: -4.039811731458707
Energy: -4.252245931886612

minimum gb energy = -4.775043696884053 eV
minimum distance =  2.29816324370636 Angstroms
sigma value = 11


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

Energy: -3.174554196571382
Energy: -4.2650994828498785
Energy: -4.69748541967389
Energy: -4.801217489980615
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Energy: -4.159270552957884
Energy: -6.266172026279731
Energy: -5.842292595923307
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Energy: -6.205649939121046
Energy: -6.217107256971722
Energy: -4.30447616834521
Energy: -6.014949914620023
Energy: -6.142541269425715
Energy: -6.242726067096225
Energy: -5.983333437306029
Energy: -6.02663670847341
Energy: -4.1230076270074
Energy: -5.721682513988267
Energy: -6.108316749050803
Energy: -5.8532317340228825
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Energy: -6.178894039393169
Energy: -6.373273711953469
Energy: -6.160804902463456
Energy: -6.01424157257554
Energy: -6.267215826769021

minimum gb energy = -6.560068180185025 eV
minimum distance =  2.27078853790927 Angstroms
sigma value = 41


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

Energy: -1.4434312403491458
Energy: -2.41430734089237
Energy: -3.0979107300257547
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Energy: -3.390177588936713
Energy: -3.150627063888588
Energy: -3.604586830649932
Energy: -3.498319761526366

minimum gb energy = -4.165340787373308 eV
minimum distance =  2.25798580540754 Angstroms
sigma value = 33


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

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minimum gb energy = -6.119146780184125 eV
minimum distance =  2.26523348895602 Angstroms
sigma value = 67


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

Energy: -2.216640065376516
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Energy: -4.046461902228928

minimum gb energy = -4.519259628007423 eV
minimum distance =  2.33890188771338 Angstroms
sigma value = 3


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

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minimum gb energy = -6.547000842439631 eV
minimum distance =  2.28215820628296 Angstroms
sigma value = 81


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

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Energy: -4.370941754515905
Energy: -4.059393582683857
Energy: -4.32320747540347
Energy: -4.411235609606979
Energy: -2.709636595479761
Energy: -3.904401691736929
Energy: -4.398892321447416
Energy: -4.363971415247594
Energy: -4.212376890341341
Energy: -4.350571422775232
Energy: -3.0098939360129267
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Energy: -4.157905454159365
Energy: -3.761979469925792
Energy: -4.28353611657722
Energy: -4.45316316493445
Energy: -3.034288541915797
Energy: -4.591346455964918
Energy: -4.547230051837004
Energy: -4.578815299123881
Energy: -4.238180887863278
Energy: -4.244666251527248
Energy: -3.0045742710341794
Energy: -4.4527686746652115
Energy: -4.493077776980459
Energy: -4.526366846844721
Energy: -4.599581166633946
Energy: -4.296950522129258
Energy: -2.8377358339276673
Energy: -4.448868109386108
Energy: -4.622070934973409
Energy: -4.813136591362349
Energy: -4.494410779619136
Energy: -4.948470974474164
Energy: -2.8169996881326136
Energy: -4.201973655934212
Energy: -4.542009785714772
Energy: -4.555336389319165
Energy: -4.547300890907697
Energy: -4.571091813304161
Energy: -2.6068112336123956
Energy: -4.510459137925416
Energy: -4.7888950216043265
Energy: -4.33167627780222
Energy: -4.377499360556481
Energy: -4.716985228476742
Energy: -2.7644139168702075
Energy: -4.625996659274517
Energy: -4.587448163642557
Energy: -3.910977858006059
Energy: -4.646731690760386
Energy: -4.558312993597909
Energy: -2.777619130080114
Energy: -4.467058683161808
Energy: -4.250550781005414
Energy: -4.056819985111517
Energy: -4.062188154695264
Energy: -4.183507829398022
Energy: -2.977322765867608
Energy: -4.34310938243754
Energy: -4.424385789604111
Energy: -3.8946523236886286
Energy: -4.229331350646076
Energy: -4.51857645422939
Energy: -2.6746673249090245
Energy: -4.360802447541199
Energy: -4.562272653003807
Energy: -3.9789663186978768
Energy: -4.145951599022343
Energy: -4.346870951075556
Energy: -2.5652517377448176
Energy: -4.349737529934684
Energy: -4.057459948242674
Energy: -4.079925376495021
Energy: -4.468853916417965
Energy: -4.31320199981717

minimum gb energy = -5.015524743883063 eV
minimum distance =  2.3177559890636 Angstroms
sigma value = 43


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

Energy: -1.1626381509979722
Energy: -2.5369529481462467
Energy: -3.1271976114331927
Energy: -3.302341456102045
Energy: -2.6448350902504654
Energy: -3.377536272495297
Energy: -2.197350779494466
Energy: -3.3532917425996955
Energy: -3.1677183285544723
Energy: -3.5183096970790317
Energy: -3.2158335143006958
Energy: -3.405766479801397
Energy: -2.4547380949601103
Energy: -3.6508016265645127
Energy: -3.5910510867665355
Energy: -3.5960421435470074
Energy: -3.654449222058198
Energy: -3.737977047589411
Energy: -2.234261641135622
Energy: -3.467104939153702
Energy: -3.2134787659063635
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Energy: -2.178617204450068
Energy: -2.9768928029130874
Energy: -3.434816733448971
Energy: -3.5543479366810393
Energy: -3.3437216952749322
Energy: -3.3463125965358955
Energy: -1.8410167754903115
Energy: -3.5504866736575496
Energy: -3.681601766177039
Energy: -3.5149165716316055
Energy: -3.6491971412419075
Energy: -3.725593767609925
Energy: -2.0336658490358706
Energy: -3.5208399305551024
Energy: -3.6908782708907406
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Energy: -3.628721736287062
Energy: -3.543264069567951
Energy: -2.0578124127752546
Energy: -3.346784341152464
Energy: -3.326331579919136
Energy: -2.9719248653274413
Energy: -3.2419824987502865
Energy: -3.3367203004809722
Energy: -2.071754467636268
Energy: -3.268520409263871
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Energy: -3.168420290342995
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Energy: -3.45257231617283
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Energy: -2.9991699606894944
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Energy: -3.556712771161221
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Energy: -3.4415418322526334
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Energy: -3.809126209465766
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Energy: -3.550295058952155
Energy: -3.5675703845656073
Energy: -3.50758769167839
Energy: -3.401515561390538
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Energy: -3.761285485109775
Energy: -3.692141215091616
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Energy: -3.636038069733565
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Energy: -3.1281900412243653
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Energy: -3.387417677992647
Energy: -2.2880099626147845
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Energy: -3.4061336159098756
Energy: -3.2336135153917893
Energy: -3.280520984157353
Energy: -3.126246977625298
Energy: -1.9889517876116254
Energy: -3.6034598128768693
Energy: -3.371881881378505
Energy: -2.8923405887954172
Energy: -3.477684773353845
Energy: -3.499553239858375
Energy: -2.136348487598911
Energy: -3.560053262265569
Energy: -3.3354127601206103
Energy: -3.3880282786343416
Energy: -3.6015515730092025
Energy: -3.454806897742416
Energy: -2.0588202312200288
Energy: -3.8584762002431243
Energy: -3.7550951508379673
Energy: -3.690395807607517
Energy: -3.611033436741772
Energy: -3.441766569233568
Energy: -1.9954638604765307
Energy: -3.609736382901149
Energy: -3.602293091201784
Energy: -3.2312929342814454
Energy: -3.6520799837010727
Energy: -3.521147195879446
Energy: -2.051850482525351
Energy: -3.8493408506011564
Energy: -3.8663150689670434
Energy: -3.7017096318220535
Energy: -3.8252753595143147
Energy: -3.8207442563670666
Energy: -2.1213640382874948
Energy: -3.7328641868294556
Energy: -3.8530632558393276
Energy: -3.7648959256412144
Energy: -3.4833716214834407
Energy: -3.7705247520941576
Energy: -2.1245440341193613
Energy: -3.390005339283186
Energy: -3.383834240389377
Energy: -3.0690028218670684
Energy: -3.3005426645610267
Energy: -3.2868515620177896
Energy: -2.2899388207662073
Energy: -3.520178174637208
Energy: -3.473119687020331
Energy: -3.432081755788678
Energy: -3.524929568070414
Energy: -3.454275535948164
Energy: -2.261729837023909
Energy: -3.3162664841762837
Energy: -3.402835880134937
Energy: -3.4763339949069847
Energy: -3.04444981406825
Energy: -3.5363080295536626
Energy: -1.6385931765927115
Energy: -3.18181823615481
Energy: -3.195416327161304
Energy: -3.1969847333929677
Energy: -2.9715057698059772
Energy: -3.2330759663165094

minimum gb energy = -3.9262060939239745 eV
minimum distance =  2.30750241559053 Angstroms
sigma value = 57


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

Energy: -2.2708215214227314
Energy: -3.9246689956850016
Energy: -4.313529568706969
Energy: -4.024870740583221
Energy: -3.9072073499102027
Energy: -4.128020207987259
Energy: -2.550772163772095
Energy: -4.106932243464819
Energy: -4.025014171962448
Energy: -4.13996120166788
Energy: -3.9917308343541564
Energy: -3.909959235952204
Energy: -2.7905955397504187
Energy: -4.190959724345918
Energy: -4.358548307413123
Energy: -4.1377213654839
Energy: -4.22696605153487
Energy: -4.212449964242788
Energy: -2.850045637883241
Energy: -4.141984925692123
Energy: -3.8553519199838697
Energy: -3.7014667483635857
Energy: -4.093984700412285
Energy: -4.2135370136538235
Energy: -2.718731987156487
Energy: -4.038782860485104
Energy: -3.9597080325987943
Energy: -4.075823157057028
Energy: -3.9451628989563834
Energy: -4.163702235979148
Energy: -2.740499038325011
Energy: -4.195785358919659
Energy: -4.1832891604937705
Energy: -4.124314801579994
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Energy: -3.709504351697421
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Energy: -3.7778053044820936
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Energy: -4.0158589167215375
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Energy: -4.0544729664235835
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Energy: -3.9521346264774313
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Energy: -3.86075425490191
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Energy: -2.552064847304238
Energy: -4.093132205258024
Energy: -4.276089590129127
Energy: -3.9478115396679714
Energy: -3.9707473180590913
Energy: -4.304209017169577
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Energy: -3.945115049191453
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Energy: -3.925323342405017
Energy: -3.7992045323812222
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Energy: -2.837143022096813
Energy: -4.095521318757985
Energy: -4.389284537555019
Energy: -4.107557079206399
Energy: -4.203506189607529
Energy: -4.313166694408396
Energy: -2.8507411016873756
Energy: -3.8508017794061433
Energy: -3.967338107355033
Energy: -3.90241363068413
Energy: -3.852127941974852
Energy: -3.8688520978223186
Energy: -2.7061054208101503
Energy: -4.1392011609827595
Energy: -4.0284035321042095
Energy: -4.076256267599524
Energy: -4.150208717149813
Energy: -3.99094149672031
Energy: -2.8088336946062804
Energy: -3.810956488470802
Energy: -3.887163771807797
Energy: -3.9897747103862153
Energy: -4.024029842334349
Energy: -4.083524019739403
Energy: -2.830084663487323
Energy: -3.884224012121209
Energy: -3.923140414657966
Energy: -3.9884037645437007
Energy: -3.9722242951583215
Energy: -3.9477173062977244
Energy: -2.5577301035220317
Energy: -3.9913869465464824
Energy: -4.0796246852640445
Energy: -3.897332014961715
Energy: -4.045021504738554
Energy: -4.1464640287367205
Energy: -2.79156803043073
Energy: -3.977451426271737
Energy: -3.8863722821181192
Energy: -3.881692391037108
Energy: -3.872586210114835
Energy: -3.9608059995003484
Energy: -2.813745279550177
Energy: -3.8428540583436366
Energy: -3.928333803506968
Energy: -3.669395204409749
Energy: -3.93036535406143
Energy: -4.082917958338503
Energy: -2.8046221943149257
Energy: -4.099024434499715
Energy: -4.117774686595983
Energy: -4.070519881085449
Energy: -4.148029154253053
Energy: -4.032300223060987
Energy: -2.588023685226708
Energy: -4.19911533439953
Energy: -4.339661764910433
Energy: -4.0011071586627285
Energy: -4.22368360187104
Energy: -4.146632726102724

minimum gb energy = -4.389284537555019 eV
minimum distance =  2.31158506900693 Angstroms
sigma value = 17


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

Energy: -2.2960392174459816
Energy: -3.612986021233196
Energy: -4.027239401204016
Energy: -4.009132752306209
Energy: -3.661512733546133
Energy: -3.87508914311103
Energy: -2.5331190179856033
Energy: -4.018817786023777
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Energy: -4.004200506753442
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Energy: -4.125185663342252
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Energy: -2.629618150186478
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Energy: -4.024642484485861
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Energy: -4.167899718443011
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Energy: -4.228785616832033
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Energy: -4.200015917131432
Energy: -4.160357950371758
Energy: -4.245300676237372
Energy: -2.5520075334736627
Energy: -3.955699790917857
Energy: -3.777043359326392
Energy: -3.7115065671173415
Energy: -3.740160683871
Energy: -3.9930770808008824
Energy: -2.5682904382872627
Energy: -4.1605055758413965
Energy: -4.187644088308827
Energy: -4.220759118584929
Energy: -4.112272296180032
Energy: -4.1981421265983725
Energy: -2.7600412397267213
Energy: -4.065957840274206
Energy: -3.8763689408284554
Energy: -3.922827942279854
Energy: -3.7764105540100994
Energy: -3.7067807199317624
Energy: -2.7975466628906847
Energy: -4.277187588333463
Energy: -4.25172043117611
Energy: -4.156743666957988
Energy: -4.193883951023034
Energy: -4.261375172639547
Energy: -2.5526068518094225
Energy: -4.202677666473704
Energy: -4.064217860825225
Energy: -4.25651431919896
Energy: -4.044304671031386
Energy: -3.9924202502616266
Energy: -2.4974952105657273
Energy: -3.9512194045700184
Energy: -3.9282184924251555
Energy: -3.8249061471734835
Energy: -3.9509839603398014
Energy: -3.9635299276666824
Energy: -2.491184883360218
Energy: -4.138653750286593
Energy: -4.091063139585691
Energy: -4.032652811885073
Energy: -4.226651805557204
Energy: -4.133397387002036
Energy: -2.513212059111638
Energy: -3.958969946655189
Energy: -4.048153215308906
Energy: -3.8870950804360134
Energy: -4.057085193658201
Energy: -3.998151720926592
Energy: -2.69611877148328
Energy: -4.084105548344605
Energy: -4.055755442780913
Energy: -3.723592291871177
Energy: -4.085836084217242
Energy: -3.9186130374197643
Energy: -2.485145946147459
Energy: -4.076653279197959
Energy: -3.888654712288886
Energy: -3.8397856958145447
Energy: -3.9836423360756026
Energy: -3.9856694378087894
Energy: -2.357317546609046
Energy: -4.102636093362667
Energy: -3.9124306990923445
Energy: -3.9599486704684277
Energy: -4.144072939127242
Energy: -3.8879958326957227

minimum gb energy = -4.277187588333463 eV
minimum distance =  2.32065375843623 Angstroms
sigma value = 17


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

Energy: -3.8925977416034137
Energy: -5.0059484322784105
Energy: -5.262518077572163
Energy: -4.982638694918103
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Energy: -5.288403700033209
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Energy: -3.717035771097782
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Energy: -5.247905269800256
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Energy: -3.7866399552903465
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Energy: -3.6715743085245407
Energy: -4.980831172010905
Energy: -5.480064462502222
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Energy: -5.425695320071271
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Energy: -5.500919217164001
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Energy: -5.117344779715421
Energy: -5.427986327547544
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Energy: -5.618160331781079
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Energy: -5.085728430342698
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Energy: -5.479928013906484

minimum gb energy = -5.654932377447473 eV
minimum distance =  2.31799400855662 Angstroms
sigma value = 57


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

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Energy: -6.830919350434176
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Energy: -6.794036507482961
Energy: -4.5999286361623
Energy: -6.443930272608251
Energy: -6.482283534210858
Energy: -6.799621556039673
Energy: -6.291497944474307
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Energy: -4.5645635675564895
Energy: -6.788761955689837
Energy: -6.66670084018194
Energy: -6.709203679757426
Energy: -6.839915069778822
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Energy: -4.341660835473944
Energy: -6.722464235231005
Energy: -6.713017951553991
Energy: -6.030480680916167
Energy: -6.909662297196205
Energy: -6.399353921922489

minimum gb energy = -7.054144185313221 eV
minimum distance =  2.29595247719503 Angstroms
sigma value = 43


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

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Energy: -4.369807043910502
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Energy: -4.612010956490475
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Energy: -4.403853146851053
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Energy: -4.531768574322867
Energy: -4.4866800377241285
Energy: -4.513426165594015
Energy: -4.518423340196763

minimum gb energy = -4.711067698363314 eV
minimum distance =  2.31906499058837 Angstroms
sigma value = 81


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

Energy: 0.02024537850383568
Energy: -4.505913776314777
Energy: -4.432732646477922
Energy: -4.177095394824505
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Energy: -1.6636903678311246
Energy: -4.531073115686131
Energy: -4.360566417241983
Energy: -4.400010900271156
Energy: -4.51985442303284
Energy: -4.238421922652315
Energy: -3.085548692637507
Energy: -4.545621159159804
Energy: -4.554269431235372
Energy: -4.533988640091926
Energy: -4.492797141179875
Energy: -4.473584977484909
Energy: -1.312228559979498
Energy: -4.275980889183198
Energy: -4.421447547777825
Energy: -4.534559745350981
Energy: -4.405968636282004
Energy: -4.430971346066517
Energy: -0.10149716780969505
Energy: -4.413207869144383
Energy: -4.3576735174046375
Energy: -0.21500273351720228
Energy: -4.438944773880483
Energy: -4.391528015321684
Energy: -0.7290898548520787
Energy: -4.538146304259452
Energy: -4.461181458340022
Energy: -4.415335921073621
Energy: -4.483055668555638
Energy: -4.499554865948416

minimum gb energy = -4.560059661717712 eV
minimum distance =  2.41627874814812 Angstroms
sigma value = 3


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

Energy: -1.9786986080643798
Energy: -3.9261766775958624
Energy: -4.26721725923473
Energy: -4.077215537010056
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Energy: -2.8434805884841197
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Energy: -4.206709108739487
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Energy: -4.020121006171996
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Energy: -2.562224481506681
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Energy: -4.137918633463844
Energy: -4.209458977659213
Energy: -4.140344532918139
Energy: -4.15418625700449
Energy: -2.847453120340836
Energy: -4.162340896381799
Energy: -4.164845653089467
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Energy: -4.154147254587882
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Energy: -4.228942688014169
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Energy: -4.175412710049443
Energy: -4.189429325634846
Energy: -4.179743733071235
Energy: -4.072107536677706
Energy: -4.141821204121994
Energy: -2.8689251934487072
Energy: -4.030623274704324
Energy: -3.9379782037314808
Energy: -4.152152260786029
Energy: -4.01008006264788
Energy: -4.09781752760154
Energy: -2.7530022297734957
Energy: -4.056010268595146
Energy: -4.215238551537055
Energy: -4.1437085411702075
Energy: -4.077662139774188
Energy: -4.221344277430275
Energy: -2.6444038531096496
Energy: -4.141230624078013
Energy: -4.181563388826465
Energy: -4.004105181034132
Energy: -4.055896426987122
Energy: -4.1406501498885735
Energy: -2.6527415772325154
Energy: -4.296474091927965
Energy: -4.196030135652337
Energy: -4.116451186163159
Energy: -4.222664266990929
Energy: -4.217570272597884
Energy: -2.5246307622793958
Energy: -4.202922728107118
Energy: -4.143728370695689
Energy: -4.135721801712513
Energy: -4.135704889797564
Energy: -4.103159640109956
Energy: -2.694908588865572
Energy: -4.0639238618363605
Energy: -4.085087969965147
Energy: -4.034090343762267
Energy: -4.120100844775381
Energy: -4.092637151228502

minimum gb energy = -4.350700837904114 eV
minimum distance =  2.24572240360582 Angstroms
sigma value = 67


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

Energy: -3.4594056955312182
Energy: -5.763621302486064
Energy: -5.856806698669489
Energy: -5.62991634757003
Energy: -5.69472422899913
Energy: -5.841129712469343
Energy: -3.8994784308321004
Energy: -5.815925176106677
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Energy: -3.868237291948216
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Energy: -5.812943887809084
Energy: -5.6856792626210915
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Energy: -4.094299884163589
Energy: -5.900319467383204
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Energy: -4.0407447791677935
Energy: -5.442443161876247
Energy: -5.76214001004019
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Energy: -5.729764983777664
Energy: -5.583029922345309
Energy: -3.961179654169968
Energy: -5.799036424395563
Energy: -5.8445449699634135
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Energy: -5.731314179170102
Energy: -5.771928897782117
Energy: -3.931609408597584
Energy: -5.802615989566255
Energy: -5.776730780591466
Energy: -5.606682917160085
Energy: -5.744471590047361
Energy: -5.764858071427965
Energy: -4.009783206074472
Energy: -5.814198316717721
Energy: -5.9262935840749815
Energy: -5.865916357619778
Energy: -5.648011059040416
Energy: -5.909217895086941
Energy: -3.9117119682735573
Energy: -5.911148319221152
Energy: -5.861676241637021
Energy: -5.846754118725113
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Energy: -5.816705725085265
Energy: -3.9267030098062046
Energy: -5.7641806654566246
Energy: -5.862316120761235
Energy: -5.629599490221259
Energy: -5.915202348488156
Energy: -5.762782652765726

minimum gb energy = -6.035365237467369 eV
minimum distance =  2.23064437413236 Angstroms
sigma value = 33


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

Energy: -2.6268135927261715
Energy: -3.934336211814509
Energy: -4.169467184316543
Energy: -4.190675484532398
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Energy: -4.203137381049151
Energy: -4.157598646701269
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Energy: -4.118603551335881
Energy: -4.239020874251786
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Energy: -3.1231042643650015
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Energy: -4.0462593228815615
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Energy: -4.052353565880492
Energy: -4.176709599404635
Energy: -3.054235215892856
Energy: -4.079620179883475
Energy: -4.138487678734698
Energy: -4.220605143067616
Energy: -4.246640296114111
Energy: -4.044015349189869
Energy: -3.0332751069722965
Energy: -4.126119315785079
Energy: -4.183225572659674
Energy: -4.104628451396064
Energy: -4.161738348088579
Energy: -3.9956972028086604
Energy: -2.7225333446303033
Energy: -4.230744929191126
Energy: -4.297856693700807
Energy: -4.292175312255349
Energy: -4.228498288502485
Energy: -4.1556055561508485

minimum gb energy = -4.31550066107228 eV
minimum distance =  2.28649977834036 Angstroms
sigma value = 41


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

Energy: -2.767221341647771
Energy: -4.239619585620761
Energy: -4.320493705102221
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Energy: -4.290057660563357
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Energy: -4.67123094914562
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Energy: -4.366684718842065
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Energy: -4.809929975454263
Energy: -3.0430859440905746
Energy: -4.580370454251644
Energy: -4.5980711032959904
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Energy: -3.0747580105214416
Energy: -4.556616888176847
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Energy: -4.696047221584047
Energy: -4.322999850828411
Energy: -3.0817013440673358
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Energy: -4.719889420198349
Energy: -4.512333131560275
Energy: -4.651919362689232
Energy: -4.852887326552738
Energy: -2.951822507001977
Energy: -4.340820278287403
Energy: -4.474857738738878
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Energy: -4.5043600203616165
Energy: -4.500193976471749
Energy: -3.145079110306912
Energy: -4.5784549238840135
Energy: -4.702478642074062
Energy: -4.599844544833396
Energy: -4.56903638738112
Energy: -4.652963797415244
Energy: -2.9692762224170237
Energy: -4.5370836293247265
Energy: -4.438951565294674
Energy: -4.281509666177429
Energy: -4.57227552128443
Energy: -4.411743493283553
Energy: -3.0314491046471175
Energy: -4.691281759321371
Energy: -4.596607960573714
Energy: -4.38553597228434
Energy: -4.638070491475148
Energy: -4.588074282954746
Energy: -2.9844352726315915
Energy: -4.626240662734237
Energy: -4.609715075678078
Energy: -4.2760294013108915
Energy: -4.438779643220989
Energy: -4.519202690226778

minimum gb energy = -4.852887326552738 eV
minimum distance =  2.28702764081175 Angstroms
sigma value = 11


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

Energy: -1.4925963287494644
Energy: -2.4145524837241763
Energy: -2.822174803023403
Energy: -2.996710366374601
Energy: -2.5022430475153072
Energy: -2.9820444858725015
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Energy: -2.062894600192342
Energy: -3.2326200791693633
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Energy: -1.9997808928944922
Energy: -3.1728795152584315
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Energy: -3.130802018980276
Energy: -3.2597874257910986
Energy: -1.9764134214613192
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Energy: -3.1091557431608092
Energy: -3.150482375262709
Energy: -3.15715017178055
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Energy: -2.9811620336594964
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Energy: -1.9627708280821894
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Energy: -3.1495006655545565
Energy: -1.8538647876701708
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Energy: -3.0414829362213887
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Energy: -3.101986921375233
Energy: -2.982076166475542
Energy: -2.175262667861361
Energy: -3.399102095005097
Energy: -3.4674687331364256
Energy: -3.2260094090099942
Energy: -3.3575762073119346
Energy: -3.296626687660299
Energy: -1.9869672023312281
Energy: -3.0655504382979526
Energy: -3.197771530830203
Energy: -3.166928806196605
Energy: -3.0465001407117818
Energy: -3.203276982955014
Energy: -2.1183262515481975
Energy: -3.3380018334352517
Energy: -3.280120855383452
Energy: -3.2555207087915283
Energy: -3.2396985975743497
Energy: -3.438192510120688
Energy: -1.7910381782571692
Energy: -3.092878784073164
Energy: -3.046186995828407
Energy: -2.984591712439982
Energy: -3.099336421917676
Energy: -2.9664153024256943
Energy: -1.8510695089853566
Energy: -3.2165764073114813
Energy: -3.209860402748415
Energy: -3.1007646748461606
Energy: -3.2331501231507525
Energy: -3.212495625183663
Energy: -1.9396052339155445
Energy: -3.0007392919629616
Energy: -3.0214924529673146
Energy: -3.0160439975367628
Energy: -3.026438470601127
Energy: -2.9610746058305737

minimum gb energy = -3.4674687331364256 eV
minimum distance =  2.26803529741582 Angstroms
sigma value = 57


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

Energy: -1.4997351074306695
Energy: -2.9471859658554926
Energy: -3.2089121577253867
Energy: -3.4610002197872873
Energy: -2.8141907289499484
Energy: -3.3534651013105385
Energy: -2.1241388089579853
Energy: -3.5353318210626523
Energy: -3.4821946299015347
Energy: -3.5303600677905203
Energy: -3.5179542187826227
Energy: -3.480605682201529
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Energy: -3.4065104369472397
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Energy: -3.4050988120948475
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Energy: -3.736586659424962
Energy: -3.7926359401733722
Energy: -3.554340321773824
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Energy: -3.729169091722814
Energy: -2.2610913846736795
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Energy: -3.559485376652579
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Energy: -3.618250847415518
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Energy: -3.566479672294898
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Energy: -3.468884357706764
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Energy: -3.678577563864289
Energy: -2.0048013062515024
Energy: -3.5472356492811654
Energy: -3.6225124221553227
Energy: -3.4947603415477784
Energy: -3.7747148374189243
Energy: -3.7730376824901235
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Energy: -3.5672711930979033
Energy: -3.4866458545496815
Energy: -3.4122753959916743
Energy: -3.6139813007058477
Energy: -3.526310303192704
Energy: -2.3943505810164205
Energy: -3.3821915335251274
Energy: -3.603428965094224
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Energy: -1.9795117463936482
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Energy: -3.6818139002126244
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Energy: -2.086959893724596
Energy: -3.652128286940529
Energy: -3.381694320578324
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Energy: -3.522153504258069
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Energy: -2.2780688076347095
Energy: -3.581602278674598
Energy: -3.592872154689928
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Energy: -3.5367962444399796
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Energy: -3.3383951087612442
Energy: -3.491178238087467
Energy: -3.3522666445770795
Energy: -3.28774400863032
Energy: -3.4748629749891364
Energy: -2.517079831219321
Energy: -3.720226290259392
Energy: -3.7894576824853123
Energy: -3.785975324232401
Energy: -3.63537345885941
Energy: -3.801470533331684
Energy: -2.060975693928284
Energy: -3.822478845131215
Energy: -3.574310237804033
Energy: -3.3936914678421957
Energy: -3.8402424270199007
Energy: -3.416970314770101
Energy: -2.3675363250522015
Energy: -3.624508109233349
Energy: -3.4603923606784672
Energy: -3.7388385571304856
Energy: -3.463004700504196
Energy: -3.6323070400256476

minimum gb energy = -3.8402424270199007 eV
minimum distance =  2.28570680834594 Angstroms
sigma value = 9


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

Energy: -2.031066383562422
Energy: -3.5498160546427098
Energy: -4.562067199588162
Energy: -4.132794193977305
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Energy: -2.7852436787404526
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Energy: -4.4922537133005935
Energy: -4.4898154772409695
Energy: -2.991385888256683
Energy: -4.715036553264987
Energy: -4.679686069135023
Energy: -4.616958666400883
Energy: -4.708029990922888
Energy: -4.627987569884857
Energy: -2.982587492041176
Energy: -4.528755781054345
Energy: -4.768972080936889
Energy: -4.510024274726823
Energy: -4.563482409885195
Energy: -4.657698861234776
Energy: -2.9656039176888065
Energy: -4.7923527287471614
Energy: -4.725361014968196
Energy: -4.572235296655681
Energy: -4.68633937964266
Energy: -4.715621282202346
Energy: -2.6425914911873947
Energy: -4.667170325585185
Energy: -4.564507908026435
Energy: -4.565003577749211
Energy: -4.636038342869834
Energy: -4.631925113956549
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Energy: -4.575941482754853
Energy: -4.649878910131822
Energy: -4.648136801531219
Energy: -4.564653594418906
Energy: -4.63022344353271

minimum gb energy = -4.843475541062781 eV
minimum distance =  2.25127740773432 Angstroms
sigma value = 27


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

Energy: -1.6086629636199785
Energy: -3.286512640187588
Energy: -3.8482584106223454
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Energy: -4.028940107030784
Energy: -4.013275454197944
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Energy: -3.859437677473777
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Energy: -3.8870633790290032
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Energy: -4.012537763409105
Energy: -2.5419962985093987
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Energy: -2.5737346678157818
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Energy: -3.9494714944430287
Energy: -2.3365422134079092
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Energy: -3.9456002773732055
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Energy: -2.2643437616555526
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Energy: -3.965215900680253
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Energy: -3.997057993948744
Energy: -2.2844502797000343
Energy: -3.986304037006574
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Energy: -3.798847859750063
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Energy: -3.9163946363716757
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Energy: -4.198862388423262
Energy: -3.830124122677211
Energy: -3.935767016445417
Energy: -3.988266327027083

minimum gb energy = -4.225240771488909 eV
minimum distance =  2.24808596967725 Angstroms
sigma value = 19


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

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Energy: -2.027413027088751
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Energy: -2.9692538350225095
Energy: -2.9303953697004923
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Energy: -2.7490968753853258
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Energy: -2.9224379434746757
Energy: -1.6956525480798863
Energy: -2.8332215125321882
Energy: -2.8359636999560025
Energy: -2.816086803128322
Energy: -2.84273876805613
Energy: -2.8187947001352436
Energy: -1.6644847428293428
Energy: -2.973597911385756
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Energy: -2.987890651553636
Energy: -3.0165497276901223
Energy: -1.6604013617496585
Energy: -2.9149905198386614
Energy: -2.941670643532568
Energy: -2.88353810190798
Energy: -2.9947419420522046
Energy: -3.095350511897632
Energy: -1.6731991990170354
Energy: -2.945024005901542
Energy: -3.012987633721396
Energy: -2.9801560456764604
Energy: -3.002943844370954
Energy: -2.9947172487384246
Energy: -1.3073181220722592
Energy: -2.911419266883685
Energy: -2.9260042576464405
Energy: -2.83967981856271
Energy: -2.905757563600158
Energy: -2.9609768458316825
Energy: -1.597100553032021
Energy: -2.799545984721278
Energy: -2.7524699680885774
Energy: -2.7328666704204134
Energy: -2.7542462418298626
Energy: -2.908033791333637

minimum gb energy = -3.095350511897632 eV
minimum distance =  2.25477524449906 Angstroms
sigma value = 101


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

Energy: -1.632534967087113
Energy: -2.5150710035934685
Energy: -3.3958090808207624
Energy: -2.9654929434490254
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Energy: -3.62201101779495
Energy: -3.559709237083685
Energy: -2.224407698320681
Energy: -3.5589251066864676
Energy: -3.5228159715752514
Energy: -3.4754783151814435
Energy: -3.552270988011867
Energy: -3.560287999947153
Energy: -2.1743759654621098
Energy: -3.588312046141575
Energy: -3.5497839238870124
Energy: -3.4386005795954473
Energy: -3.5006771602438556
Energy: -3.4918066908470253
Energy: -1.9525895344173887
Energy: -3.5342004932717606
Energy: -3.5662190387382204
Energy: -3.4912908190320757
Energy: -3.563430252855894
Energy: -3.553291027921627
Energy: -1.6774602453647427
Energy: -3.553854054156707
Energy: -3.4600570758461053
Energy: -3.4505280433292294
Energy: -3.5500273189257263
Energy: -3.4653405459072726
Energy: -2.1736913778604294
Energy: -3.417176432783343
Energy: -3.4958111946118393
Energy: -3.4540152495100567
Energy: -3.395956319961758
Energy: -3.3796435529778264

minimum gb energy = -3.7709400443813816 eV
minimum distance =  2.260073924512 Angstroms
sigma value = 33


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

Energy: 0.022029720619192932
Energy: -3.347168194443214
Energy: -5.153434452080359
Energy: -5.079128609291271
Energy: -3.546891093589152
Energy: -5.163088223247338
Energy: -2.6959798833891018
Energy: -5.073145724921786
Energy: -4.9421055611492
Energy: -5.121371900434777
Energy: -5.176067860207964
Energy: -4.983504700155476
Energy: -3.052484062912767
Energy: -3.6461903087631238
Energy: -3.5129317612530717
Energy: -3.473596597100049
Energy: -3.47344896799138
Energy: -3.532991494763223
Energy: -6.78540696646731
Energy: -5.060510990172353
Energy: -4.936664899248537
Energy: -5.057676794411116
Energy: -5.130357970530026
Energy: -4.983483723293961

minimum gb energy = -6.78540696646731 eV
minimum distance =  2.36161073813335 Angstroms
sigma value = 1