Model name: model_name=Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000
a1: a1=[-1, 1, 0]
a2: a2=[0, 0, 1]
a3: a3=[1, 1, 0]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.522514119744301
cohesive_energy=4.283954346198121
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=180.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.01745244212393575
Energy: 1.4321376629524945
Energy: 0.017452442124229344
Energy: 1.4321376629515403
Energy: 0.01745244212393575
Energy: 1.4321376629518705
Energy: 1.4321376629524945
Energy: 3.2974893820432882
Energy: 1.4321376629528249
Energy: 3.619862337682158
Energy: 1.432137662953155
Energy: 3.619862336412551
Energy: 0.01745244212393575
Energy: 1.432137662953155
Energy: 0.017452442124229344
Energy: 1.4321376629518705
Energy: 0.017452442124229344
Energy: 1.4321376629524945
Energy: 1.4321376629508797
Energy: 3.6198623361710704
Energy: 1.4321376629508797
Energy: 3.619862336462902
Energy: 1.4321376629515403
Energy: 3.619862336705631
Energy: 0.01745244212393575
Energy: 1.432137662953155
Energy: 0.017452442124229344
Energy: 1.43213766295121
Energy: 0.017452442124229344
Energy: 1.4321376629515403
Energy: 1.432137662952164
Energy: 3.619862336962928
Energy: 1.4321376629518705
Energy: 3.6198623376766537
Energy: 1.4321376629518705
Energy: 3.619862334728427

minimum gb energy = 0.01745244212393575 eV
minimum distance =  2.14334755995928 Angstroms
sigma value = 1


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

Energy: 1.1398625537843463
Energy: -1.1783046183804637
Energy: 1.1398625537851415
Energy: -1.317260921812109
Energy: 1.1398625537875264
Energy: -1.1453564914688048
Energy: 1.3621706406469851
Energy: -1.8615896261047085
Energy: -1.813168354240546
Energy: -1.8582555369410763
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Energy: 0.9954318699994672
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Energy: 0.9625040216486593
Energy: 1.1418985086023583
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Energy: 0.8134823947993057
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Energy: 0.9857147492822336
Energy: -1.4252338924165813
Energy: -1.2773773907971788
Energy: 0.9592449212429539
Energy: -1.5147744867710227
Energy: 0.9592449212421587
Energy: -1.5179059631316032
Energy: 0.959244921246134
Energy: 0.939365848410113
Energy: -1.2395488021095173
Energy: 0.9393652167617694
Energy: -1.3326978933254618
Energy: 0.9393627159166584
Energy: -1.223267274978004
Energy: -1.6053415188011553
Energy: 0.898704971460841
Energy: -1.5431885345661995
Energy: 0.8987049700073374
Energy: -1.6145695471480748
Energy: 0.8987049681461158
Energy: 0.8738302168600836
Energy: -1.3601832486137009
Energy: 0.8738302168569034
Energy: -1.3622399470041322
Energy: 0.8738302168576985
Energy: -1.3655883246574136
Energy: 1.1365134348031924
Energy: 1.0836523378338803
Energy: 1.1364893189880134
Energy: 1.0836523378362652
Energy: -1.7704125772553931
Energy: 1.0836523378354703
Energy: -1.5866876011699653
Energy: 1.3784111332201223
Energy: 0.6833198457565252
Energy: 1.3784111311618716
Energy: -1.6460161048317792
Energy: 1.3784111288596117

minimum gb energy = -2.2794422989856478 eV
minimum distance =  2.27338337675626 Angstroms
sigma value = 33


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

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Energy: -1.1861505725047559
Energy: 1.1672191353427126
Energy: -1.2044198368449304
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Energy: -1.3289559653124916
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Energy: -1.2508166630913229
Energy: -1.3929458595580173
Energy: -1.2002574296571795
Energy: -1.2161645692683862

minimum gb energy = -1.9407855861891357 eV
minimum distance =  2.2478750704368 Angstroms
sigma value = 51


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

Energy: 1.1213815759215362
Energy: -0.6828978170057193
Energy: 1.1213815092379658
Energy: -0.6814124763765919
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Energy: -0.6923950169489336
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Energy: 1.0780981135974246
Energy: -0.6874221009573259
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Energy: -0.6582778122780575
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Energy: -0.889866371775244
Energy: 1.0278143280816523
Energy: -1.0246321314295512
Energy: 1.0278143280816523
Energy: -1.0304364338052872
Energy: 1.0278143280795569

minimum gb energy = -1.3689329826654988 eV
minimum distance =  2.16258067260311 Angstroms
sigma value = 19


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

Energy: 0.7655672089848461
Energy: 0.4101879335212218
Energy: 0.7655672089873322
Energy: 0.4101882368889188
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Energy: -1.0126779802999435
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Energy: 0.7715449854102521
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Energy: -1.0912486550730547
Energy: 0.7715449786436245
Energy: 0.726726532276486
Energy: 0.14587103508349825
Energy: 0.7267217202589729
Energy: 0.14587103514872984
Energy: 0.7267376078582747
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Energy: 0.1484065934953795
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Energy: -0.5909264815364306
Energy: 0.1484065934922719
Energy: -0.8407363805834696
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Energy: -0.7128159111517965
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Energy: 0.4101762892889279
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Energy: -0.6013537395737539
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Energy: 0.14840659349102886
Energy: -0.5642233399640557
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Energy: -0.7774089387229638
Energy: -1.0083625936978058
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Energy: -0.7122244825458129
Energy: 0.7655672089848461
Energy: 0.4101764704102257
Energy: 0.7655672089904115
Energy: 0.41018788712406395
Energy: 0.7655672089867107
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Energy: -0.6301876840805531
Energy: -0.9925007457152893
Energy: -0.6570143551441493
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Energy: -0.6076512673265738
Energy: 0.14539754943327834
Energy: -0.5370770568124329
Energy: 0.14539755739517843
Energy: -0.589409046441431

minimum gb energy = -1.1218017162289484 eV
minimum distance =  2.27761778782378 Angstroms
sigma value = 27


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

Energy: 0.8896722563665717
Energy: 0.7926182660806812
Energy: 0.8896722563665717
Energy: 0.7926182660669795
Energy: 0.8896722563680941
Energy: 0.792618266025909
Energy: 1.5374690137703089
Energy: 0.8567734476649598
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Energy: 0.8567653280846724
Energy: -1.0093087221799883
Energy: -1.0421327363329134
Energy: -1.2296961448588322
Energy: -0.9226471521647621
Energy: -0.9290181962860562
Energy: -0.9259477859824691
Energy: -1.1164631369869646
Energy: -0.9261265603764681
Energy: -0.997247639185955
Energy: 0.786312650435547
Energy: -0.9501368576578988
Energy: 0.7863126504385918
Energy: -0.9388639001710287
Energy: 0.7863126504370695
Energy: -1.0006664707021913
Energy: -1.048728185050364
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Energy: -1.0529577134560997
Energy: -0.9964320560281328
Energy: -1.0523995486869921
Energy: 0.9684858804062106
Energy: -1.0975832189158297
Energy: -1.0042324363482886
Energy: -1.0572901411501197
Energy: -0.9952505092288138
Energy: -1.059601348129717
Energy: -1.0493875454057104
Energy: 0.854311666704226
Energy: -1.0337390670617899
Energy: 0.8543116659996602
Energy: -1.038179144075016
Energy: 0.8543116647777164
Energy: 0.8922592974417979
Energy: -1.124498368359761
Energy: 0.8922562705534066
Energy: -1.1221358029270958
Energy: 0.8922486148259042
Energy: -1.122372701218628
Energy: -1.151906774633525
Energy: -1.1046896439377412
Energy: -0.9134860258900163
Energy: -1.150776577072801
Energy: -0.8752620476376258
Energy: -1.1083251459816212
Energy: -1.068961149844637
Energy: -0.8685143218110817
Energy: -1.2091929397372279
Energy: -0.9542769231794664
Energy: -1.141779683600312
Energy: -0.871265031733054
Energy: -1.2039569637692498
Energy: 0.7836006988587974
Energy: -1.3083456456555453
Energy: 0.7836006988587974
Energy: -1.3642001857584194
Energy: 0.7836006988587974
Energy: -1.1480296363221403
Energy: -0.9623587849693642
Energy: -1.0351775349994188
Energy: -0.991722355668759
Energy: -1.0542053438717627
Energy: -0.9998367791542594

minimum gb energy = -1.3642001857584194 eV
minimum distance =  2.2998125472178 Angstroms
sigma value = 9


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

Energy: -1.6241124226775068
Energy: -1.4119795264137314
Energy: -1.3652902798957895
Energy: -1.3363567333491657
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Energy: -1.6815092739044606
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Energy: -1.4996283765808944
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Energy: -1.502672577337629
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Energy: -1.4007372519875292
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Energy: -1.3814312764053043
Energy: -1.8164012249435906
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Energy: -1.5162141174798975
Energy: -1.3009470088588488
Energy: -1.551864327669459
Energy: -1.3825103497504785
Energy: -1.852664695389246
Energy: -2.139659636090666
Energy: -1.5560948690794472
Energy: -1.5620854314173551
Energy: -1.5893602686763806
Energy: -1.5088880695153917
Energy: -1.2528940588817052
Energy: -1.707156897400802
Energy: -1.4384770945993808
Energy: -1.7304619446153413
Energy: -1.3887622452404074
Energy: -1.5495838741582217

minimum gb energy = -2.139659636090666 eV
minimum distance =  2.26465089769559 Angstroms
sigma value = 57


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

Energy: -1.3255991547314017
Energy: -1.1492572081098527
Energy: -0.9985665605568401
Energy: -1.1449792938978578
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Energy: -1.6991084840807729
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Energy: -2.424621406516229
Energy: -1.5776837668953827
Energy: -2.410690833183333
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Energy: -1.8718065536368618
Energy: -2.629589633352024
Energy: -1.852263005764085
Energy: -1.6069903231996767
Energy: -1.4613899777711203
Energy: -1.417692606891786
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Energy: -1.5034534852171686
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Energy: -2.546544523767509
Energy: -2.7849643881602932
Energy: -2.842483146147099
Energy: -2.075031576923295
Energy: -2.8257548234974688
Energy: -2.785648465681883
Energy: -1.2429049949363342
Energy: -1.689227412844476
Energy: -1.4523006227848636
Energy: -2.32852185229217
Energy: -1.436804572359186
Energy: -1.6566330983905415
Energy: -1.2321563649470213
Energy: -1.405762249037169
Energy: -1.4519457275013419
Energy: -1.4057231665235699
Energy: -1.4363911606021098
Energy: -1.4056056987830516
Energy: -2.1852135300023776
Energy: -1.6921225357719394
Energy: -2.648436912335705
Energy: -2.2925806600208594
Energy: -2.256390666180891
Energy: -2.2090072373229455

minimum gb energy = -3.211376471358098 eV
minimum distance =  2.35964663428654 Angstroms
sigma value = 11


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

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Energy: -2.0694638592024863
Energy: -1.4080028142766101
Energy: -2.0710988676122613

minimum gb energy = -2.99870659961335 eV
minimum distance =  2.28974783145513 Angstroms
sigma value = 41


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

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Energy: -1.085740120565606
Energy: -1.7185513253799733
Energy: -1.1170884314517693

minimum gb energy = -2.1461639376042654 eV
minimum distance =  2.27011770267326 Angstroms
sigma value = 33


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

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Energy: -2.1030228125597388

minimum gb energy = -2.7638753940769307 eV
minimum distance =  2.27378642756208 Angstroms
sigma value = 67


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

Energy: 0.692732593666058
Energy: -1.6713427495530884
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Energy: -1.2493648291573596
Energy: 1.0695560470053977

minimum gb energy = -1.6714339733219068 eV
minimum distance =  2.30204304825847 Angstroms
sigma value = 3


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

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minimum gb energy = -2.759548583963922 eV
minimum distance =  2.34957735154319 Angstroms
sigma value = 81


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

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Energy: -0.9772062839510378
Energy: -1.0569275568786582
Energy: -0.9812236969321366
Energy: -1.6985638944989694
Energy: -1.6641426903993157
Energy: -1.638858633270821
Energy: -1.6621296515897521
Energy: -1.6381849032429596
Energy: -1.658567736080449
Energy: -1.5644067979251945
Energy: -1.9465712588717128
Energy: -1.5536643232376113
Energy: -1.931722914518519
Energy: -1.5462483174102195
Energy: -1.854777602046629
Energy: -2.05056736927104
Energy: -1.2394834310147151
Energy: -2.049390159086925
Energy: -1.2283050216677038
Energy: -2.088019508914275
Energy: -1.1379770133443112
Energy: -1.6806793262761521
Energy: -1.6632855738620695
Energy: -1.651003231090518
Energy: -1.6611898950647728
Energy: -1.6510225204855535
Energy: -1.6517956964832736
Energy: -1.217394696626003
Energy: -1.1834543381877318
Energy: -1.1122360394823037
Energy: -1.1842263122662753
Energy: -1.1122133458013967
Energy: -1.1933426876123963
Energy: -1.889991324054009
Energy: -1.6817393081489318
Energy: -1.8988609608005405
Energy: -1.642059522518404
Energy: -1.891554245480135
Energy: -1.6421123914070301

minimum gb energy = -2.174522959280465 eV
minimum distance =  2.37520449552174 Angstroms
sigma value = 43


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

Energy: -0.8355571667447118
Energy: -0.9496952264761301
Energy: -0.8094893117787378
Energy: -1.2328701265898003
Energy: -0.8087603899943782
Energy: -1.231525651146217
Energy: -0.8514193149685287
Energy: -1.1678735268717935
Energy: -0.8471031411918344
Energy: -1.1671523737547307
Energy: -0.8529703164286396
Energy: -1.1687762493438099
Energy: -1.775675338023214
Energy: -0.6184373050759405
Energy: -1.5283547486211626
Energy: -0.5793159158151773
Energy: -1.2912464572445108
Energy: -0.5885530947531112
Energy: -1.204148386321298
Energy: -1.2107607523178183
Energy: -0.9906361685882334
Energy: -1.2160696104186532
Energy: -0.9896795786291039
Energy: -1.1879453356336855
Energy: -0.9916033016283824
Energy: -1.255018454867659
Energy: -1.0724041054509332
Energy: -1.3280622588671807
Energy: -0.9914942265715743
Energy: -1.3307838242683645
Energy: -1.1084743472747158
Energy: -0.8731759429536552
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Energy: -0.8809303450688655
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Energy: -0.8754438653111651
Energy: -1.109531167986215
Energy: -0.6977434177896171
Energy: -0.9463294889441792
Energy: -0.6706470630151146
Energy: -0.946285254073644
Energy: -0.7051735748985903
Energy: -0.9732651653473021
Energy: -1.2495078912577737
Energy: -1.0331418600124636
Energy: -1.2367759717473412
Energy: -1.0329324878178852
Energy: -1.2373563138855588
Energy: -1.012371701521509
Energy: -1.2547237837242071
Energy: -1.0610293456116089
Energy: -1.328321625056177
Energy: -1.0614302443295556
Energy: -1.3308518503002433
Energy: -1.518262820571035
Energy: -0.7166658742409788
Energy: -1.5238203558234884
Energy: -0.7577454028839576
Energy: -1.513046221400519
Energy: -0.7811947553437175
Energy: -0.960047309874042
Energy: -1.138318830848682
Energy: -1.0287806754974835
Energy: -1.2124641445368751
Energy: -1.0874650178663368
Energy: -1.3159826094173592
Energy: -0.9945012658943974
Energy: -1.0935186711034393
Energy: -1.0337942253970058
Energy: -1.1777894700674436
Energy: -1.0329433186930972
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Energy: -0.8750302403859952
Energy: -1.0143065958484714
Energy: -0.9134844171984149
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Energy: -0.8212849998183583
Energy: -0.928141879954823
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Energy: -0.8872848942485878
Energy: -1.195908707306041
Energy: -0.8423795927544839
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Energy: -1.3006814361546442
Energy: -1.036073707874795
Energy: -1.2871025978523642
Energy: -1.036354712732492
Energy: -1.2918427082870914
Energy: -1.0543172284369298
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Energy: -1.0081689803469889
Energy: -1.1469623201039507
Energy: -1.0171737939755656
Energy: -1.1470666744056346
Energy: -0.6694972617983335
Energy: -0.8809152027221963
Energy: -0.6880964109798057
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Energy: -0.7151458621500166
Energy: -0.9250120916915958
Energy: -0.7017143445849476
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Energy: -0.6990163162985701
Energy: -1.2471731655238112
Energy: -1.0258376540742293
Energy: -1.1487630456920708
Energy: -1.0173271908046515
Energy: -1.168453385251557
Energy: -1.0168347417276877
Energy: -1.1669405008963176
Energy: -0.9980487289061619
Energy: -1.3291475378930435
Energy: -1.001818842294395
Energy: -1.3338597165824795
Energy: -0.9962769813176933
Energy: -1.2273907861173876
Energy: -0.7478133788527931
Energy: -1.0528000512466793
Energy: -0.6785455301450589
Energy: -0.9105973881281828
Energy: -0.6772693524056389
Energy: -1.632417474332217
Energy: -1.3708191642712217
Energy: -0.9136740817503717
Energy: -1.3217697632828407
Energy: -0.9289308615886428
Energy: -1.3216049329484336
Energy: -0.9120791569861594
Energy: -1.0078450151150713
Energy: -0.8690369323708387
Energy: -1.0314395504815734
Energy: -0.8773006854121232
Energy: -1.0302357085145204
Energy: -0.876806653037012
Energy: -1.1120217057445818
Energy: -1.057784579427743
Energy: -1.0330972562242953
Energy: -1.1006418485626437
Energy: -1.0333465655451002
Energy: -0.9777566837409094
Energy: -0.8254774206291696
Energy: -1.0329549344604165
Energy: -0.6255409824757809
Energy: -1.0950171714645798
Energy: -0.6312778144182019
Energy: -1.1303376194777435
Energy: -1.550036131886532
Energy: -1.1897098325641984
Energy: -1.4350606470895246
Energy: -1.1673391963487092
Energy: -1.431640439700478
Energy: -1.1671294975384952
Energy: -0.9566683457575434
Energy: -1.268077643490383
Energy: -1.0609582428535078
Energy: -1.3310478444905975
Energy: -1.0621683040727359
Energy: -1.3301008278026436
Energy: -1.1158914614332933
Energy: -1.239721798217274
Energy: -1.0353754598782645
Energy: -1.2372698455144837
Energy: -1.0333785727409548
Energy: -1.2374892969412092
Energy: -1.0017487864377814
Energy: -0.9335590898369739
Energy: -0.9460608429908377
Energy: -0.9492638158604273
Energy: -0.9465839700053367
Energy: -0.9623410899474474
Energy: -1.1114581285554805
Energy: -0.8977944968075017
Energy: -1.080432339017069
Energy: -0.9131936688052362
Energy: -1.0883105076006014
Energy: -0.9114690777725349

minimum gb energy = -1.775675338023214 eV
minimum distance =  2.30089610614441 Angstroms
sigma value = 57


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

Energy: -1.2371628505556103
Energy: -1.2534670813007147
Energy: -1.1894896209136372
Energy: -1.2528332802199975
Energy: -1.2378498926934018
Energy: -1.2491978649989925
Energy: -1.0226260890852952
Energy: -1.34577254957533
Energy: -1.1953180719741852
Energy: -1.3707844512356977
Energy: -1.1945044230669424
Energy: -1.3851586697116995
Energy: -1.4205728557136699
Energy: -1.199272401460756
Energy: -1.556182957132769
Energy: -1.1927127893958094
Energy: -1.559209759297717
Energy: -1.1998875291880586
Energy: -0.5062171978263426
Energy: -1.409565556118015
Energy: -0.4499773620051338
Energy: -1.413519538462797
Energy: -0.43769055046611866
Energy: -1.4076161595682888
Energy: -1.2670487001696176
Energy: -1.4047126282884184
Energy: -1.2771151495119117
Energy: -1.4039968357736323
Energy: -1.2751301031318085
Energy: -1.3916759596735908
Energy: -1.5663610049616454
Energy: -0.990249354317972
Energy: -1.551218597480833
Energy: -1.035603328105018
Energy: -1.5504214697705745
Energy: -1.0361946934335111
Energy: -1.3850108523637663
Energy: -1.0972113781977948
Energy: -1.3705351568118131
Energy: -0.9775806190158588
Energy: -1.3712157241543517
Energy: -0.9419643152913073
Energy: -1.617486549490101
Energy: -1.410952445599761
Energy: -1.6161333027571383
Energy: -1.4153924377370617
Energy: -1.6167213594697996
Energy: -1.4154414771167814
Energy: -1.721945647169303
Energy: -1.2940093263777062
Energy: -0.8146539452280003
Energy: -1.3755526757758663
Energy: -0.8294897399529294
Energy: -1.3454420822857154
Energy: -1.6968512386919952
Energy: -1.2322377052914828
Energy: -1.705087226241008
Energy: -1.2275212070407953
Energy: -1.7055097922374596
Energy: -1.1759916673607238
Energy: -1.4967929092451515
Energy: -1.331498216614629
Energy: -1.4354071817942207
Energy: -1.3810167998634724
Energy: -1.4358734199830356
Energy: -1.3808588777097672
Energy: -1.006572746363235
Energy: -1.4023829715457716
Energy: -0.987035794095644
Energy: -1.4041489906234579
Energy: -0.9870594972269237
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Energy: -1.6213826061484042
Energy: -1.3725689501585128
Energy: -1.5838576388536907
Energy: -1.3505405705826112
Energy: -1.6436009817143602
Energy: -1.3455574380808013
Energy: -1.4194799383834182
Energy: -1.2348305881370012
Energy: -1.373425550572088
Energy: -1.2391882040377666
Energy: -1.373564955735453
Energy: -1.1581553685832173
Energy: -1.3722207638653507
Energy: -1.2331642269218093
Energy: -1.2312354289981908
Energy: -1.1652373497268154
Energy: -1.2312620449231186
Energy: -1.246371385567761
Energy: -1.7476832071695583
Energy: -1.335148879142467
Energy: -1.0135486802205356
Energy: -1.3362484118150517
Energy: -0.8226411793745463
Energy: -1.3670071397210999
Energy: -1.6899223987126852
Energy: -1.1745902688380694
Energy: -1.71007797311359
Energy: -1.2156103677226293
Energy: -1.710629869287765
Energy: -1.2456940093510247
Energy: -1.4347477614681867
Energy: -1.8625420792807272
Energy: -1.4329357737036483
Energy: -1.744754921495073
Energy: -1.4351506696249605
Energy: -1.8568260416815778
Energy: -1.6337264268704514
Energy: -1.3398321094892056
Energy: -1.7101590718626771
Energy: -1.0178156237255733
Energy: -1.7109035460643793
Energy: -1.0199594550913353
Energy: -1.3182881547157448
Energy: -1.3797905888913815
Energy: -0.7779230535726125
Energy: -1.3537170286339806
Energy: -0.7057282751453743
Energy: -1.353760099129566
Energy: -1.4950245284981647
Energy: -1.2053483643370169
Energy: -1.4428771221069534
Energy: -1.2082478604485802
Energy: -1.443270184757169
Energy: -1.2021956382865542
Energy: -1.4015798598205371
Energy: -1.6750938735696619
Energy: -1.3749936828838276
Energy: -1.6348723790782043
Energy: -1.367691868384533
Energy: -1.634035050071062
Energy: -1.6239989906777135
Energy: -1.371936493582959
Energy: -1.5400064772023216
Energy: -1.3724552583639429
Energy: -1.540015576161994
Energy: -1.3724694805312976
Energy: -1.243701971669225
Energy: -1.3362315665006093
Energy: -0.9892590721238026
Energy: -1.4101406997606483
Energy: -1.2689951621047237
Energy: -1.4276801934612073

minimum gb energy = -1.8625420792807272 eV
minimum distance =  2.3357658252539 Angstroms
sigma value = 17


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

Energy: -1.0848444875220598
Energy: -1.113886138827348
Energy: -1.074309361198227
Energy: -1.1178326485197705
Energy: -1.082687358119358
Energy: -1.1364965116543004
Energy: -1.4315509558773756
Energy: -0.9213390099991654
Energy: -1.3417265068601762
Energy: -0.9731514080751692
Energy: -1.3367669183416353
Energy: -0.9730644586565015
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Energy: -0.76532015126541
Energy: -1.1274887855650177
Energy: -0.8706516970310844
Energy: -0.9896079095922057
Energy: -0.8715827938473844
Energy: -1.3491844264241006
Energy: -1.1537105226476612
Energy: -1.7058641688790392
Energy: -1.2254530660293061
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Energy: -1.0568213319102944
Energy: -1.5201396591531604
Energy: -1.0569789081170087
Energy: -1.2443429494988527
Energy: -1.122155703590956
Energy: -1.5971586860781803
Energy: -1.1230028517233752
Energy: -1.5987165815079765
Energy: -1.1222124484658942
Energy: -1.5288970960702157
Energy: -1.6061914213772743
Energy: -1.5092263168199869
Energy: -1.5608373406173115
Energy: -1.5099864601436572
Energy: -1.5618726435621535
Energy: -1.344931059398065
Energy: -0.9609663150149397
Energy: -1.706063288670214
Energy: -0.9888163803534942
Energy: -1.7059272400804428
Energy: -0.987094199368863
Energy: -1.061933771214049
Energy: -1.1280190310928413
Energy: -1.1373576577523745
Energy: -1.0850770471697746
Energy: -1.1372755293572656
Energy: -1.1074447512915975
Energy: -1.3072520077830645
Energy: -1.243008159678456
Energy: -1.0625967400954415
Energy: -1.1795785864612456
Energy: -1.0622329622419835
Energy: -1.1918779776849777
Energy: -1.181495018401915
Energy: -1.562142143144724
Energy: -1.182587290610022
Energy: -1.561422576633122
Energy: -1.1819617079002926
Energy: -1.561582141422598
Energy: -1.163907742064351
Energy: -1.0926756509073268
Energy: -1.375900287892908
Energy: -1.1111916273789437
Energy: -1.377160477457499
Energy: -1.1270152616023212
Energy: -1.219760258762174
Energy: -1.402869899687802
Energy: -1.5883562819944361
Energy: -1.261341737805321
Energy: -1.5884513526395958
Energy: -1.2673987967110114
Energy: -1.239900351021557
Energy: -1.193243838948984
Energy: -1.303114101437173
Energy: -1.4159387983664924
Energy: -1.3114159950764557
Energy: -1.422331673205604
Energy: -1.3475946463111945
Energy: -1.6057770120833679
Energy: -1.7143123646486451
Energy: -1.6066289603936028
Energy: -1.714380139627193
Energy: -1.6066846168674
Energy: -1.7136763844623388
Energy: -1.0786034545517302
Energy: -1.7131468107222
Energy: -1.1022875157212007
Energy: -1.7129980020033069
Energy: -1.0793292761563282
Energy: -1.2317747902161948
Energy: -1.1614766236181844
Energy: -1.306354244413292
Energy: -1.168772276607429
Energy: -1.305086995719025
Energy: -1.030956824809124

minimum gb energy = -1.714380139627193 eV
minimum distance =  2.25697594299782 Angstroms
sigma value = 17


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

Energy: -1.807339045829043
Energy: -1.8536480346559117
Energy: -1.9960455277304046
Energy: -1.8536529533708255
Energy: -1.8910211093961407
Energy: -1.853528972971137
Energy: -1.8053379454241278
Energy: -1.7540878167414122
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Energy: -1.7813041763846562
Energy: -1.8720947884214132
Energy: -1.8643435520202305
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Energy: -1.6828953226168577
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Energy: -1.9494221644779055
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Energy: -1.6948542914352818
Energy: -1.8611431840654111
Energy: -1.9302902759726253
Energy: -2.0239627380969702
Energy: -1.522461610054658
Energy: -2.0544656349808497
Energy: -1.63079099848809
Energy: -2.0427654371544155
Energy: -1.5254284595148664
Energy: -1.6821773263216384
Energy: -2.1295803592678384
Energy: -1.715834649705266
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Energy: -1.621502278996216
Energy: -2.0109068236845022
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Energy: -1.657991631254039
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Energy: -1.9355368405657727
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Energy: -1.3048678414863484
Energy: -1.5881327116056665
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Energy: -1.381034731121733
Energy: -1.7767254787800166
Energy: -1.758382984565448
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Energy: -1.7564381708174646
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Energy: -2.026695635560007
Energy: -1.8535819528908595
Energy: -1.806990651628714
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Energy: -1.6820473864646566
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Energy: -1.5022638321928035
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Energy: -1.8864270769959617
Energy: -2.056855017330375
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Energy: -1.8880310979890864
Energy: -1.8252313282277595
Energy: -1.9233376017872619
Energy: -1.9313938699173037

minimum gb energy = -2.482369307889365 eV
minimum distance =  2.28742774692933 Angstroms
sigma value = 57


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

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Energy: -2.015436657661767
Energy: -1.5420426713134785
Energy: -2.0177377864717596
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Energy: -2.2011580267449773
Energy: -2.316235418354677
Energy: -2.121613738088891
Energy: -2.371887189679755
Energy: -2.108182885917706
Energy: -2.2630617295942117
Energy: -1.9559086007078392
Energy: -2.2598336936070442
Energy: -1.9592054996939237
Energy: -1.9691775568711563
Energy: -2.1253325181611027
Energy: -2.1296240994361697
Energy: -2.0091180154570973
Energy: -2.2753480010045783
Energy: -2.0103944340297586
Energy: -2.0937655673533198
Energy: -2.0599238421650385
Energy: -2.157365839124228
Energy: -1.9560615522528788
Energy: -2.155712737223985
Energy: -2.1135256266224927
Energy: -2.1552884033445525
Energy: -1.83515645092089
Energy: -2.3187252628829556
Energy: -1.8911856203415283
Energy: -2.2789145152210284
Energy: -1.8828457175898161
Energy: -2.224936390676147
Energy: -2.175789835146896
Energy: -2.09857177623784
Energy: -2.18255214924861
Energy: -2.099910034813421
Energy: -2.176385249401162
Energy: -2.34266645430366

minimum gb energy = -2.781378613998135 eV
minimum distance =  2.30301449802359 Angstroms
sigma value = 43


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

Energy: -1.240470273226868
Energy: -1.3409040488595652
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Energy: -1.2936397450008137
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Energy: -1.3244953978335163
Energy: -1.4418292803176873
Energy: -1.3947765127357428
Energy: -1.2983137360225263
Energy: -1.3152549220771024

minimum gb energy = -1.757027506686411 eV
minimum distance =  2.26618814232192 Angstroms
sigma value = 81


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

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Energy: -1.9673691183535948
Energy: 0.1573646237512823
Energy: -1.9554005956037295
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Energy: -2.133267969854461
Energy: 0.7471534889495984
Energy: -2.1122841050273804
Energy: 0.1573646237512823
Energy: -1.9681168516996863
Energy: 0.1573646237512823
Energy: -1.9554516747292847
Energy: 0.1573646237512823
Energy: -1.9677726556145447

minimum gb energy = -2.1337136725751695 eV
minimum distance =  2.36823133097254 Angstroms
sigma value = 3


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

Energy: -0.8494545097443272
Energy: -1.3367247339845905
Energy: -0.8976675679982925
Energy: -1.338758259391803
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Energy: -1.3836886750742914
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Energy: -1.0649037966487387
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Energy: -1.3807700905000584
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Energy: -1.332018235313788
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Energy: -1.3385641797377659
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Energy: -1.2115678465180717
Energy: -1.095331405246225
Energy: -1.340017864105287
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Energy: -1.303963537676507
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Energy: -1.197428146464815
Energy: -1.2341111512312943
Energy: -1.193591231673262
Energy: -1.2540432934132104
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Energy: -1.1726940251319293
Energy: -1.2425937326544665
Energy: -1.3164165615753287
Energy: -1.2770932652616902
Energy: -1.2796683141171352
Energy: -1.3938085896416477
Energy: -1.2428424715097983
Energy: -1.337124109018333
Energy: -1.3257025520149264
Energy: -1.2531058447111318
Energy: -1.3827813804158786
Energy: -1.2824924172263301
Energy: -1.3808920036596042
Energy: -1.2507724570284355
Energy: -1.2044690572705992
Energy: -1.067983414327074
Energy: -1.1845646739273783
Energy: -1.0777617971447035
Energy: -1.0657685100237482
Energy: -1.0683151501769304
Energy: -1.37927488287246
Energy: -1.1176232204829735
Energy: -1.364466384412509
Energy: -1.0827574834584794
Energy: -1.369414497689584
Energy: -1.0869204903041736
Energy: -1.4343792384699632
Energy: -1.388195277915099
Energy: -1.149434549923012
Energy: -1.3110810556412715
Energy: -1.1121754149606247
Energy: -1.3111435681694104
Energy: -1.3393815399922533
Energy: -0.8347351186225554
Energy: -1.3359143243213552
Energy: -0.9001260202710514
Energy: -1.4057475695952264
Energy: -0.7853821902829999

minimum gb energy = -1.4994009187049793 eV
minimum distance =  2.24461600910512 Angstroms
sigma value = 67


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

Energy: -1.8327672272302296
Energy: -1.6082734459202197
Energy: -1.8887091882573792
Energy: -1.6289228631866737
Energy: -1.88364267951924
Energy: -1.609968293436767
Energy: -1.7704016035153178
Energy: -1.9903870209837065
Energy: -1.8800094523290776
Energy: -1.9120932585240382
Energy: -2.0492333674835232
Energy: -1.8894609817651304
Energy: -1.8081687262189052
Energy: -1.9528577485958363
Energy: -1.7136225847849202
Energy: -2.0323669038003844
Energy: -1.657457992545348
Energy: -2.0316618007311673
Energy: -2.2117463814655105
Energy: -1.9533831368274526
Energy: -1.9755995276728666
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Energy: -2.0086382659850996
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Energy: -1.6939569602159168
Energy: -2.349508264606839
Energy: -1.703345381570471
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Energy: -1.5880891331111424
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Energy: -1.6351430898033512
Energy: -1.8916794115864306
Energy: -1.6260883291334003
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Energy: -1.9529635307724096
Energy: -1.8876106262230727
Energy: -2.0803207937235633
Energy: -1.9488762394961212
Energy: -2.1548262733976116
Energy: -1.9474171006092484
Energy: -1.7325183977006329
Energy: -2.0690361409819755
Energy: -1.6394482642364785
Energy: -2.027918323512315
Energy: -1.6498175302775182
Energy: -2.1013731816033685
Energy: -1.7260698833511394
Energy: -1.5970040229430245
Energy: -1.71389994891114
Energy: -1.5754753043067653
Energy: -1.7011316467915558
Energy: -1.6233648962821665
Energy: -1.842161011015366
Energy: -2.0794155384081194
Energy: -1.7765494521344785
Energy: -1.9690044149213553
Energy: -1.8843072352789532
Energy: -1.9684615196791004

minimum gb energy = -2.3841569835118466 eV
minimum distance =  2.28010945516112 Angstroms
sigma value = 33


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

Energy: -1.061725045504105
Energy: -1.2590248110805087
Energy: -1.147486941657424
Energy: -1.2317412433183224
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Energy: -1.0000170993163353
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Energy: -1.238598915056763
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Energy: -1.093513301579173
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Energy: -1.0344238959814884
Energy: -1.0558495505419827
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Energy: -1.160328230430894
Energy: -1.089847015882221
Energy: -1.237966352710124
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Energy: -1.2234652012274125
Energy: -1.1244342334932051
Energy: -1.0851622170732953
Energy: -0.9914410510561543
Energy: -1.440202942532289
Energy: -0.9732807681918269
Energy: -1.485371251165436
Energy: -0.9668103911752731
Energy: -1.3914816337391358
Energy: -1.0776666797125143
Energy: -1.467538992124741
Energy: -1.0391349023511767
Energy: -1.467216619731432
Energy: -1.0018333032369546
Energy: -1.1205495751674885
Energy: -1.3172092496963546
Energy: -1.1741602544438785
Energy: -1.3024603761918456
Energy: -1.1746278268910864
Energy: -1.3283743969869175

minimum gb energy = -1.7642082422928953 eV
minimum distance =  2.28243984906076 Angstroms
sigma value = 41


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

Energy: -1.5083348019653358
Energy: -1.2101410482389698
Energy: -1.4887040478796738
Energy: -1.3164310095774143
Energy: -1.4915963797152354
Energy: -1.3246371771013716
Energy: -1.4339264853552405
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Energy: -1.426582215820515
Energy: -1.3112131828176539
Energy: -1.3500130293622403
Energy: -1.309821142867305
Energy: -1.0993311493636015
Energy: -1.302444939984265
Energy: -1.033680913749971
Energy: -1.2688942615655237
Energy: -0.927226772777075
Energy: -1.2674945101061594
Energy: -1.2817133932155431
Energy: -1.0017898970332746
Energy: -1.2791729443735924
Energy: -1.0004361220776625
Energy: -1.2790503746884976
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Energy: -1.2119266482169568
Energy: -1.2529692672875716
Energy: -1.066312900301345
Energy: -1.2573509105680334
Energy: -1.0896068848880247
Energy: -1.254119395628954
Energy: -1.3636762827136206
Energy: -1.2366966339654817
Energy: -1.4312714866061622
Energy: -1.2263709329965493
Energy: -1.2593721010966377
Energy: -1.2262314627623445
Energy: -1.3842187437983189
Energy: -0.8687511954515897
Energy: -1.4211204945253364
Energy: -1.2442816637540801
Energy: -1.4233849866587
Energy: -1.2428286580232684
Energy: -1.4247887822181404
Energy: -1.1363449638039396
Energy: -1.4127326844281605
Energy: -1.1824465133625053
Energy: -1.412627714827094
Energy: -1.1822163672663606
Energy: -1.228340602786261
Energy: -1.1941286183016664
Energy: -1.2294976434624096
Energy: -1.1550739869861562
Energy: -1.1672436724650561
Energy: -1.1974982186446252
Energy: -1.539669304420566
Energy: -1.2884561081565253
Energy: -1.5054530731343905
Energy: -1.4198265436592756
Energy: -1.5009169445713815
Energy: -1.419904899944966
Energy: -1.3512803539324982
Energy: -1.3121152013876447
Energy: -1.3581053998831252
Energy: -1.3123586053768073
Energy: -1.4825366629263608
Energy: -1.150167717374695
Energy: -1.2442222641725025
Energy: -1.1704924353861885
Energy: -1.2452072429287668
Energy: -1.0992802191248316
Energy: -1.2441849345586122
Energy: -1.0991978376351519
Energy: -1.3827246407084224
Energy: -1.419636381304276
Energy: -1.4544730344753798
Energy: -1.4201936357384957
Energy: -1.415088378735717
Energy: -1.419693530062572
Energy: -1.170964210760792
Energy: -1.3132021086940453
Energy: -1.171995470552256
Energy: -1.311406416213944
Energy: -1.2605063865240882
Energy: -1.3125237974450403

minimum gb energy = -1.539669304420566 eV
minimum distance =  2.2797909216401 Angstroms
sigma value = 11


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

Energy: -0.7122570833864249
Energy: -0.8127553322439222
Energy: -0.7033244742972131
Energy: -0.8113673226657134
Energy: -0.7030545708435559
Energy: -0.813432341771915
Energy: -0.9720090446057935
Energy: -0.8912776450615711
Energy: -1.044956451813331
Energy: -0.9269987587326666
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Energy: -0.892106145794398
Energy: -0.8886760956462394
Energy: -1.0651347180440256
Energy: -0.8821090697153084
Energy: -0.9546723769424774
Energy: -0.8860849465862254
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Energy: -0.8522904715703413
Energy: -0.8582398597427296
Energy: -0.7429023153095137
Energy: -0.8920470286609218
Energy: -0.7422596907901963
Energy: -0.8913916095973986
Energy: -0.905957864031394
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Energy: -0.9587858640201804
Energy: -0.9423743870425589
Energy: -0.9156462481424558
Energy: -0.9406397934700902
Energy: -0.8789657789648649
Energy: -0.8707197455976191
Energy: -0.9098124627599875
Energy: -0.9164353820821419
Energy: -0.9783150417361371
Energy: -0.9166253905036054
Energy: -0.973166661652276
Energy: -1.070723838269845
Energy: -0.8280586135250888
Energy: -1.0711241370908262
Energy: -0.8190187952881256
Energy: -1.1119782305372312
Energy: -0.854035265489778
Energy: -0.837621336103093
Energy: -0.6797307523799039
Energy: -0.8875971066381976
Energy: -0.7873051045013646
Energy: -0.80955196519489
Energy: -0.7958921045231467
Energy: -0.9496687207641618
Energy: -0.719577645388465
Energy: -0.865957985392479
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Energy: -0.862520119036528
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Energy: -0.9440731611161663
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Energy: -0.9079416596989557
Energy: -0.7558699740625598
Energy: -0.8852572148122035
Energy: -0.9763376818042138
Energy: -0.8526735267006478
Energy: -0.9964641055658532
Energy: -0.8368760875299179
Energy: -0.9214518051204867
Energy: -0.8191761496060133
Energy: -0.8317717933603089
Energy: -0.9422751957310761
Energy: -0.8175145410959355
Energy: -1.0236983427025854
Energy: -0.8759882395656919
Energy: -0.9016920350792648
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Energy: -0.7808809110421817
Energy: -0.7438258333334378
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Energy: -0.7856712641691834
Energy: -0.9747284473166852
Energy: -0.7882083016164886
Energy: -0.7117900163862061
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Energy: -0.8060147420848132
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Energy: -0.8742714038147135
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Energy: -0.912160087175043
Energy: -0.9291977198762775
Energy: -0.9101153815451435
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Energy: -0.8689733802599547
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Energy: -1.062885238244592
Energy: -0.968855057141461
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Energy: -0.925086843280973
Energy: -0.9164602628025408
Energy: -0.8601821365534411
Energy: -0.8706132191339013
Energy: -0.8958331419864334
Energy: -0.8793538909257943
Energy: -0.8414955754775
Energy: -0.7009162796862557
Energy: -0.8333485814731184
Energy: -0.6826767024582151
Energy: -0.837434429789028
Energy: -0.7498207956861804
Energy: -0.8059763898700963
Energy: -0.771521559152895
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Energy: -0.9308428868720985
Energy: -1.1185762193429523
Energy: -0.9275219665322215
Energy: -0.9762408755423496
Energy: -1.0356924074941753
Energy: -0.9474186955502278
Energy: -1.0841012118985092
Energy: -1.034012140537852
Energy: -1.10646360759737
Energy: -0.8942367759235657
Energy: -0.6760244218555825
Energy: -0.9849391293508124
Energy: -0.8476947565962237
Energy: -1.0300520362908234
Energy: -0.8429879815024338
Energy: -1.0306570767920527
Energy: -1.1299965531979759
Energy: -0.9360966504068396
Energy: -1.019072776692436
Energy: -1.0719871366308833
Energy: -1.0217202695820589
Energy: -0.9566168201273519
Energy: -0.9027573267710639
Energy: -0.9390693182943972
Energy: -0.9333782195994806
Energy: -0.7481741871300929
Energy: -0.9345362366090973
Energy: -0.7279886337456571
Energy: -0.8193607814459747
Energy: -0.8011824986671676
Energy: -0.8827431359486998
Energy: -0.8011111609787799
Energy: -0.9095415616596715
Energy: -0.8013044594722138
Energy: -0.8781147282565369
Energy: -0.806380597250979
Energy: -0.9004273454720755
Energy: -0.8049295116271931
Energy: -0.899959870276734
Energy: -0.8441175758369791
Energy: -0.8689173139215741
Energy: -0.9689635313701003
Energy: -0.9352638636720816
Energy: -0.9832564230810928
Energy: -0.9378245371811157
Energy: -0.9833871460460718
Energy: -0.9910349564920826
Energy: -0.8822065754186643
Energy: -1.0620781539653086
Energy: -0.9404636175856446
Energy: -1.026124943784915
Energy: -0.9396390427238124

minimum gb energy = -1.1299965531979759 eV
minimum distance =  2.25482265105302 Angstroms
sigma value = 57


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

Energy: 0.867675259085399
Energy: -1.130709675131036
Energy: 0.8676752586808276
Energy: -1.1299403335991722
Energy: 0.867675257373457
Energy: -1.1342813510728775
Energy: -1.1571144377343154
Energy: -0.9901016833270077
Energy: -1.1633007166266447
Energy: -1.1499448849399796
Energy: -1.1311051388194908
Energy: -1.1157171536455206
Energy: 0.7935059570152242
Energy: 0.6772032587299802
Energy: 0.7935053046233246
Energy: 0.677202392083202
Energy: 0.7935018708992247
Energy: 0.6771979725527255
Energy: 0.6113147256830868
Energy: -1.3715478257428126
Energy: 0.6113147142685743
Energy: -1.3662882561467926
Energy: 0.611314679247015
Energy: -1.363376717190307
Energy: 0.7932952333161402
Energy: 0.7440608140765904
Energy: 0.7932942233312862
Energy: 0.7440608140765904
Energy: 0.7932898218813561
Energy: 0.7440608140776671
Energy: -1.1130612008523748
Energy: -0.8668709741202199
Energy: -1.0580744710025527
Energy: -1.033919228119495
Energy: -1.1310342967428593
Energy: -1.0339673561179912
Energy: 0.8676752590800163
Energy: -1.1307589241466882
Energy: 0.8676752586195154
Energy: -1.1302730647642698
Energy: 0.8676752573454678
Energy: -1.1302133783992745
Energy: -1.0230700513532496
Energy: -0.955342665117989
Energy: -1.0176323644310097
Energy: -1.1152516917702646
Energy: -1.1239030345888648
Energy: -1.149278219977925
Energy: 0.7935059564276953
Energy: 0.6772035937069114
Energy: 0.7935051309476757
Energy: 0.6772022995822582
Energy: 0.7935023794376459
Energy: 0.6771985767879504
Energy: 0.6113147257315296
Energy: -1.3743218031610527
Energy: 0.6113147157470118
Energy: -1.3735382651899797
Energy: 0.611314672434625
Energy: -1.3737105583182856
Energy: 0.7932952144447027
Energy: 0.7440608140776671
Energy: 0.793294233774201
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Energy: 0.793290145579268
Energy: 0.7440608140776671
Energy: -0.9806800159363044
Energy: -0.9692800898656505
Energy: -1.0409408855924205
Energy: -1.0342042497328
Energy: -1.057558479860249
Energy: -1.0340167765119255
Energy: 0.8676752590800163
Energy: -1.1308893081107554
Energy: 0.8676752586862101
Energy: -1.1309664965699837
Energy: 0.8676752573551564
Energy: -1.1300824567373535
Energy: -1.04187671827792
Energy: -0.9956278508477863
Energy: -1.1317845501836241
Energy: -1.1171918389148932
Energy: -1.131471941241591
Energy: -1.1497214881692006
Energy: 0.7935059490278253
Energy: 0.6772035553722505
Energy: 0.7935049098298601
Energy: 0.6772028550453391
Energy: 0.7935020149484809
Energy: 0.6771985593336385
Energy: 0.6113147257401417
Energy: -1.2601435505279772
Energy: 0.6113147129493621
Energy: -1.373768478959272
Energy: 0.6113146738991169
Energy: -1.3734349630333307
Energy: 0.7932951782556211
Energy: 0.74406081407982
Energy: 0.7932940812103013
Energy: 0.7440608140787436
Energy: 0.7932899846094524
Energy: 0.7440608140776671

minimum gb energy = -1.3743218031610527 eV
minimum distance =  2.23776127998634 Angstroms
sigma value = 9


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

Energy: -1.5681537194123087
Energy: -1.0626545857353302
Energy: -1.544013725627886
Energy: -1.064139087688396
Energy: -1.5449290118682535
Energy: -1.0641826624630633
Energy: -1.770848321322301
Energy: -1.7641449145124906
Energy: -1.7831038006561977
Energy: -1.7401619922021372
Energy: -1.7190404768545635
Energy: -1.7605741215613882
Energy: -1.6027882943017828
Energy: -1.5718857705899125
Energy: -1.6333802810029299
Energy: -1.7969171309318077
Energy: -1.6154835477947833
Energy: -1.7970534966057252
Energy: -1.761595141916715
Energy: -1.414953887060564
Energy: -1.762854557237413
Energy: -1.4273196524339211
Energy: -1.7624280679127295
Energy: -1.429391117072886
Energy: -1.773414986180839
Energy: -1.8271278186643438
Energy: -1.6536483660345132
Energy: -1.7850495796336865
Energy: -1.6456369038494605
Energy: -1.8017985445683165
Energy: -1.4039405964579488
Energy: -1.610165292578616
Energy: -1.8594946722017096
Energy: -1.612878984161751
Energy: -1.9820649758400204
Energy: -1.6833555986977942
Energy: -1.802283549149255
Energy: -1.6166835037523288
Energy: -1.862623430816478
Energy: -1.6185628525437519
Energy: -2.032894033967745
Energy: -1.6196382012357793
Energy: -1.5261683455808503
Energy: -1.6690853667603969
Energy: -1.6218353448765783
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Energy: -1.6420225072514343
Energy: -1.6639866106620362
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Energy: -1.7785676311563876
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Energy: -1.7612064083083072
Energy: -1.7535123861797057
Energy: -1.760729530671037
Energy: -1.7546905454309465
Energy: -1.7993249650581795
Energy: -1.7803237980177384
Energy: -1.7739800906995327
Energy: -1.7806393037529444
Energy: -1.661978084881224
Energy: -1.7802759409128557
Energy: -1.7730983899109631
Energy: -1.4296037204091747
Energy: -1.6372969815058844
Energy: -1.432047426693708
Energy: -1.638128370743878
Energy: -1.430893387916595
Energy: -1.5963745395413766
Energy: -1.633961063234004
Energy: -1.6325481740189702
Energy: -1.633924175166098
Energy: -1.728731533993605
Energy: -1.6332786858208856
Energy: -1.8248584642334256
Energy: -1.6127457705387591
Energy: -1.702107026053869
Energy: -1.614035868535729
Energy: -1.8027205609855999
Energy: -1.6138770723736737
Energy: -1.8065680183597495
Energy: -1.6513620066210244
Energy: -1.8088190190250681
Energy: -1.6088349853825836
Energy: -1.804858169089664
Energy: -1.605545314182251
Energy: -1.6732909313137987
Energy: -1.7027028099693353
Energy: -1.6761024519664092
Energy: -1.69351444081022
Energy: -1.6771866709065884
Energy: -1.6691637567918884
Energy: -1.4964973011852667
Energy: -1.6243820452175473
Energy: -1.6174501410579358
Energy: -1.6224656591919484
Energy: -1.6179621840404927
Energy: -1.7341280421773095
Energy: -1.31645628108934
Energy: -1.4534234836259252
Energy: -1.3743756165966583
Energy: -1.5156102970446221
Energy: -1.3161226199673208
Energy: -1.5695030561696028
Energy: -1.8798410487166568
Energy: -1.6348086895307816
Energy: -1.8734137067365007
Energy: -1.6139380093425497
Energy: -1.8730530743404128
Energy: -1.6195916582093333
Energy: -1.6310821925953412
Energy: -1.7567416470809871
Energy: -1.6625071417342507
Energy: -1.7568401178397874
Energy: -1.6672198041599728
Energy: -1.756647952738458
Energy: -1.473120996033987
Energy: -1.31755261251153
Energy: -1.430656156116008
Energy: -1.3164620838436019
Energy: -1.4369047242970618
Energy: -1.3146440136444808

minimum gb energy = -2.032894033967745 eV
minimum distance =  2.28210368086497 Angstroms
sigma value = 27


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

Energy: -2.2312677696138845
Energy: -1.5448116881788656
Energy: -2.2287491210729238
Energy: -1.543420853465949
Energy: -1.8631042807747522
Energy: -1.7168006682522214
Energy: -1.614620071084617
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Energy: -1.710286688136403
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Energy: -1.5766531827014074
Energy: -0.3454436048898556
Energy: -2.3435648078093414
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Energy: -2.3368613531632363
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Energy: -0.04294531192005323
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Energy: -2.3375752552590816
Energy: -2.335732213685295
Energy: -2.3494352055381036
Energy: -2.3404550979933854
Energy: -2.3375589694867394
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Energy: -1.3977739963706268
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Energy: -1.4671830409246502
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Energy: -0.0437920153886661
Energy: -1.615877801700723
Energy: -2.215001411304953
Energy: -1.6186854189924602
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Energy: -1.5970185984173193
Energy: -1.7520862131542694
Energy: -1.524693306581503
Energy: -1.6127776020344946
Energy: -1.3695033279813706
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Energy: -1.6038864233333616
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Energy: -2.371761638669516
Energy: -2.3594978560488093
Energy: -2.3687041245366114
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Energy: -2.365783552415582
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Energy: -1.5036579597974562
Energy: -0.34648412037518844
Energy: -1.5040877343529584
Energy: -0.3464846921005621
Energy: -1.504639886678881
Energy: -1.449595609413607
Energy: -2.3374632132313895
Energy: -1.452793941124134
Energy: -2.3683215892766443
Energy: -1.4163143421077138
Energy: -2.3419113969815593
Energy: -0.34574588405302376
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Energy: -0.3457476331703907
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Energy: -1.9260251937801909
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Energy: -1.6156019323888724
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Energy: -1.7132267003392034
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Energy: -1.4456229152074607
Energy: -0.04254004696272519
Energy: -1.4398664962669685
Energy: -0.04254071395786819

minimum gb energy = -2.371761638669516 eV
minimum distance =  2.24973687335162 Angstroms
sigma value = 19


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

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Energy: -0.6815203412850038
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Energy: -0.8504080880688972
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Energy: -0.8362692122656987
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Energy: -0.5918908757470508
Energy: -0.859504219599897
Energy: -0.6006510068598407
Energy: -0.821875308583298

minimum gb energy = -1.0700123869008773 eV
minimum distance =  2.3070805024828 Angstroms
sigma value = 101


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

Energy: -0.7874147183147425
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Energy: -0.7928817677142825
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Energy: -0.778883225758466
Energy: -0.7942130298341469
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Energy: -0.9186524281421179
Energy: -0.8924253511679741
Energy: -0.8523116138437773
Energy: -0.8105690282706184
Energy: -0.9201099051562214
Energy: -0.8062131149120807
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Energy: -0.6942567420157968
Energy: -0.9339077106953355
Energy: -0.6946839941074391
Energy: -0.812261357172059

minimum gb energy = -1.167422933536611 eV
minimum distance =  2.29847168208522 Angstroms
sigma value = 33


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

Energy: 0.019730337428095115
Energy: 1.2603978439793322
Energy: 0.019730337428095115
Energy: 1.2603978439797996
Energy: 0.019730337428095115
Energy: 1.2603978439797996
Energy: 0.020119004943657266
Energy: -2.4402614213982914
Energy: 0.020119004943657266
Energy: -2.4402614213987586
Energy: 0.020119004943657266
Energy: -2.440261421399693
Energy: 0.032541325109143544
Energy: -2.4401074781132963
Energy: 0.02259084953555392
Energy: -2.4401074825991027
Energy: 0.023066701881672494
Energy: -2.4401074820991977
Energy: 0.020119004944124372
Energy: -2.4402614213982914
Energy: 0.020119004943657266
Energy: -2.4402614213987586
Energy: 0.020119004944124372
Energy: -2.4402614213987586

minimum gb energy = -2.440261421399693 eV
minimum distance =  2.44325631149545 Angstroms
sigma value = 1