Model name: model_name=Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001
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=3.6583647802472123
cohesive_energy=4.002359371913126
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: 0.01508864540364903
Energy: 1.0653702439615
Energy: 0.015088645403342813
Energy: 1.0653702439615
Energy: 0.015088645403342813
Energy: 1.065370243961806
Energy: 1.0653702439620785
Energy: 0.015474840675882909
Energy: 1.065370243961806
Energy: 0.01547484056482803
Energy: 1.0653702439620785
Energy: 0.01547484063097101
Energy: 0.015088645403342813
Energy: 1.0653702439615
Energy: 0.015088645403342813
Energy: 1.0653702439615
Energy: 0.015088645403342813
Energy: 1.0653702439615
Energy: 1.065370243961806
Energy: 0.015474840507973651
Energy: 1.0653702439615
Energy: 0.015474840336798072
Energy: 1.065370243961806
Energy: 0.015474840566325095
Energy: 0.01508864540364903
Energy: 1.0653702439615
Energy: 0.015088645403342813
Energy: 1.0653702439615
Energy: 0.015088645403342813
Energy: 1.065370243961806
Energy: 1.0653702439620785
Energy: 0.01547484057649832
Energy: 1.0653702439615
Energy: 0.01547484039844986
Energy: 1.065370243961806
Energy: 0.015474840563330967

minimum gb energy = 0.015088645403342813 eV
minimum distance =  2.58207168916157 Angstroms
sigma value = 1


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

Energy: 0.6959298887071187
Energy: -2.6946232682964824
Energy: 0.6959298887071187
Energy: -2.6344692666748393
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Energy: -2.5626074893385846
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Energy: 0.4558551860786292
Energy: -2.458214274444659
Energy: -2.682635538105497
Energy: -2.5245783318197135
Energy: -2.492525121497181
Energy: -2.850729506315341
Energy: -2.3597828663033846
Energy: -4.998433631098804
Energy: -2.341763297412064
Energy: -2.5070124449316498
Energy: -2.330305838825528
Energy: -2.6118811616053685
Energy: -2.5356866345280222
Energy: -3.4888544866524884
Energy: -2.6414941996187005
Energy: -3.057656628988333
Energy: -2.482044507639307
Energy: -2.4904840344530443
Energy: -2.3302661802737585
Energy: -2.7230523619265576
Energy: -2.334848138868474
Energy: -2.5035938757771783
Energy: -2.257922915654751
Energy: -2.647805383644098
Energy: -2.4733373831114767
Energy: -2.715199487443505
Energy: -2.4786740335254893
Energy: -2.6753010133589425
Energy: -2.504838913908059
Energy: 0.10708408396310838
Energy: -2.7605921678220633
Energy: 0.10708408396458258
Energy: -2.5066605290110595
Energy: 0.10708408396237128
Energy: -2.6365294644575963

minimum gb energy = -4.998433631098804 eV
minimum distance =  2.31707516725576 Angstroms
sigma value = 33


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

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Energy: -2.2100157930340147
Energy: -2.9036279560742373
Energy: -2.1518743210528175
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Energy: -2.7924966927189363
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Energy: 0.37819452881522286
Energy: -2.661314352994902
Energy: 0.3781945288143843
Energy: -1.9935495573966133
Energy: 0.3781945288135458

minimum gb energy = -4.1731482221259135 eV
minimum distance =  2.32306958492794 Angstroms
sigma value = 51


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

Energy: 0.64093604924202
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Energy: 0.640936049005081
Energy: -1.775227350975909
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Energy: -1.5712171960888779
Energy: -1.7337704548148454
Energy: -1.7582890993006928
Energy: -1.6292102049425576

minimum gb energy = -2.507108271776133 eV
minimum distance =  2.2963865442219 Angstroms
sigma value = 19


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

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Energy: 0.1540546438334223
Energy: 0.45131510637569255
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Energy: 0.46274959135509036
Energy: 0.14897380814693567
Energy: 0.4627495913591238
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Energy: 0.46274959135970006
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Energy: -1.3496069389088778
Energy: 0.14006065777986762
Energy: -1.411239886816967
Energy: 0.14006509855009674
Energy: -1.496934815193242
Energy: 0.7976209852273044
Energy: 0.6821302735952228
Energy: 0.7976196395188496
Energy: 0.6821298870830007
Energy: 0.7976165586632276
Energy: 0.6821293147532084
Energy: 0.45131510637569255
Energy: 0.15405464385186135
Energy: 0.4513151063762688
Energy: 0.15405464384494671
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Energy: 0.15405464385243756
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Energy: -1.3612030777585002
Energy: -1.3516700611570789
Energy: -1.2317279801553336
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Energy: -1.4915915907287374
Energy: 0.14729124766694437
Energy: -1.494067864849849
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Energy: 0.4627411678650827
Energy: 0.15036434726176076
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Energy: 0.1503643485859142
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Energy: 0.315575474655126
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Energy: 0.3155754748227536
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Energy: 0.46274959136085253
Energy: 0.148973808174568
Energy: 0.4627495913631574
Energy: 0.14897380815500272
Energy: 0.14079093238685203
Energy: -1.3912102834950018
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Energy: -1.2462016840500318
Energy: 0.14073086057196424
Energy: -1.3015558670426215
Energy: 0.7976210074733225
Energy: 0.6821302437648932
Energy: 0.797619784291462
Energy: 0.682129881249612
Energy: 0.7976166439110901
Energy: 0.6821293607629555
Energy: 0.45131510637569255
Energy: 0.15405464384033693
Energy: 0.4513151063762688
Energy: 0.15405464385128512
Energy: 0.45131510637569255
Energy: 0.15405464384955647
Energy: 0.7969097046217044
Energy: -1.435279562666263
Energy: 0.7969043162931828
Energy: -1.6272269564775552
Energy: -1.2856078049096993
Energy: -1.3061511763544893
Energy: 0.14728975250673554
Energy: -1.370754582637482
Energy: 0.1472899899825011
Energy: -1.2869205167496478
Energy: 0.1472914950532999
Energy: -1.39295591538042

minimum gb energy = -1.6272269564775552 eV
minimum distance =  2.28450229097821 Angstroms
sigma value = 27


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

Energy: 0.3418634517702135
Energy: 0.09339027787847175
Energy: 0.3418634517702135
Energy: 0.09339027787847175
Energy: 0.3418634517702135
Energy: 0.09339027787988319
Energy: -1.7726376632201826
Energy: -0.08377724712264273
Energy: -0.9797271632109895
Energy: -0.09129681416647878
Energy: -1.7546085796079431
Energy: -0.08974796737037513
Energy: -0.00760152213926767
Energy: 0.46736883743745145
Energy: -0.007601522137856226
Energy: 0.46736883743886287
Energy: -0.00760152213926767
Energy: 0.46736883743745145
Energy: -0.6393892979281351
Energy: 0.09615420974757857
Energy: -0.23214024043732326
Energy: 0.09615420975322435
Energy: -0.6480021260007369
Energy: 0.09615420975040145
Energy: 0.05412344478536749
Energy: 0.0931756763675608
Energy: 0.05515248606110464
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Energy: 0.05940670756852095
Energy: 0.09317567636897224
Energy: -0.6159580241845669
Energy: -1.7623343567158873
Energy: -0.7034646600635378
Energy: -1.1988816322741207
Energy: -0.7042287140644652
Energy: -1.5615028666182889
Energy: -0.437904766529293
Energy: -0.08987736765913765
Energy: -0.5907725519719929
Energy: -0.07998782036691249
Energy: -0.5848436325114539
Energy: -0.09065288078795325
Energy: 0.2966047652761645
Energy: 0.09102154067374624
Energy: 0.29660476526063856
Energy: 0.09102154067515768
Energy: 0.29660476528181023
Energy: 0.09102154067374624
Energy: 0.12106799918045608
Energy: -0.007111486851694671
Energy: 0.12127653096644846
Energy: -0.007111486846048892
Energy: 0.12104710761434
Energy: -0.007111486854517562
Energy: 0.12932514667469022
Energy: -1.4125366245002735
Energy: 0.12932514667469022
Energy: -1.613812526305836
Energy: 0.12932514667469022
Energy: -1.2664606924401445
Energy: 0.09414243748868427
Energy: 0.09594800170465938
Energy: 0.09414243748868427
Energy: 0.09594800170748227
Energy: 0.09414243749150716
Energy: 0.09594800170465938
Energy: -0.5974309582800775
Energy: -0.6941762809804022
Energy: -0.7351537459495795
Energy: -0.6927907542776409
Energy: -0.20104552895759165
Energy: -0.7645846356577692

minimum gb energy = -1.7726376632201826 eV
minimum distance =  2.33372357362071 Angstroms
sigma value = 9


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

Energy: 0.2847081650052994
Energy: -3.7758690856764847
Energy: 0.28472314225098355
Energy: -3.9168208742752846
Energy: 0.28477801980149287
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Energy: -2.7522087812391636
Energy: -6.066932123245468
Energy: 0.07925904957996557
Energy: -6.219966381966243
Energy: 0.07925904958234506
Energy: -4.7817337264758875
Energy: 0.07925904958115533
Energy: -6.042017638466899
Energy: -5.482256879930983
Energy: -3.9339639081038498
Energy: -5.520681022447865
Energy: -3.852378709858527
Energy: -2.4224471797908804
Energy: -6.299492286762182
Energy: -6.548831129573823
Energy: -4.22706401880592
Energy: -4.81639619853492
Energy: -4.937408579432076
Energy: -3.6695513880440935
Energy: -3.599334977386838
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Energy: -5.702836612095901
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Energy: -3.5968380514077545
Energy: -2.8340818108094226
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Energy: -2.6814941929825844
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Energy: -5.082927672616205
Energy: -3.616880048191239
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Energy: -0.03577298810594514
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Energy: -2.8076620616275405
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Energy: -3.451585908786902
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Energy: -4.901776154647635
Energy: -4.498376015850293
Energy: -4.450150167856561
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Energy: -4.450915259767912
Energy: -2.6365952316738586
Energy: -3.955509702880901
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Energy: -4.076000227107654
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Energy: -3.7385813809442525
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Energy: -2.751567943011225
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Energy: -4.261223220757071
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Energy: -2.8252640621340777
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Energy: -3.2391819182196553
Energy: -5.913691347952888
Energy: -6.214140047349179
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Energy: -4.37714249611093
Energy: -3.957694898817957
Energy: -5.81120151526219
Energy: -6.349450280029641
Energy: 0.06165247140589975
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Energy: -5.5600988244528455
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Energy: -0.13522525029754145
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Energy: -0.13522520902535026
Energy: -2.606375683265231
Energy: -0.135224991915154
Energy: -2.93357643474257
Energy: -5.5627968381926935
Energy: -2.884418454721092
Energy: -5.392452239278874
Energy: -2.8634383617859163
Energy: -4.501532382997079
Energy: -2.8310275597770382
Energy: 0.28470983467477035
Energy: -4.448652233923485
Energy: 0.28472559835999384
Energy: -4.816601400973985
Energy: 0.284779949729147
Energy: -4.6323865251473855
Energy: -5.560747721221082
Energy: -5.3246539346518915
Energy: -4.817987474516787
Energy: -2.5046237172838923
Energy: -3.6516565121935014
Energy: -3.3145281931276673
Energy: -0.13528899230207128
Energy: -4.132935751498247
Energy: -0.13528886888272842
Energy: -2.754316654422428
Energy: -0.13528841475205705
Energy: -3.396687516367454
Energy: -6.166023532894893
Energy: 0.07925904958075874
Energy: -5.3355327888913
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Energy: -5.015541605723152
Energy: 0.07925904958274164
Energy: -5.096719651584298
Energy: -4.022743978127559
Energy: -3.610841016900473
Energy: -3.409510613243406
Energy: -3.8998454824215023
Energy: -5.143469367034094

minimum gb energy = -6.548831129573823 eV
minimum distance =  2.24760747748507 Angstroms
sigma value = 57


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

Energy: 0.37318495802062013
Energy: 0.10019832307022386
Energy: 0.37318495802062013
Energy: 0.10019832320740282
Energy: 0.37318495802062013
Energy: 0.10019832315955637
Energy: 0.40863906338935546
Energy: -0.6327393825642976
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Energy: -0.6324785251909216
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Energy: -0.6325911777511758
Energy: 0.2309088626657416
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Energy: 0.23090889089436517
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Energy: 0.07196520348034707
Energy: 0.03998193447287124
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Energy: 0.07532695978980547
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Energy: 0.4090562809641523
Energy: 0.4063963489392837
Energy: 0.4090562809650551
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Energy: 0.406954212958036
Energy: 0.40900807496913905
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Energy: 0.12206442291638857
Energy: 0.04241502141568485
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Energy: 0.042422097375642946
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Energy: 0.042421289520406524
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Energy: 0.2339775174860157
Energy: 0.23120597818385974
Energy: 0.23397751492688734
Energy: 0.2312059440881375
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Energy: 0.40860416372040426
Energy: -0.631191515071598
Energy: 0.40860416372130703
Energy: -0.6323276105756095
Energy: 0.40860416372040426
Energy: -0.7275300209800631
Energy: 0.37318495802062013
Energy: 0.10019832348171973
Energy: 0.37318495802062013
Energy: 0.10019832323986126
Energy: 0.37318495802062013
Energy: 0.10019832323986126
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Energy: -0.6326696389589698
Energy: 0.4086390633884527
Energy: -0.632713631812556
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Energy: -0.6322374182983843
Energy: 0.23090888266301193
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Energy: 0.23090885740136044
Energy: 0.2368100663021057
Energy: 0.23090879271641215
Energy: 0.23681006615232908
Energy: 0.07525471350692654
Energy: 0.03998193474357707
Energy: 0.075276930279325
Energy: 0.03998193466688324
Energy: 0.07531816762603924
Energy: 0.03998193472646561
Energy: 0.4090562809650551
Energy: 0.4063963489392837
Energy: 0.4090562809650551
Energy: 0.4063963489392837
Energy: 0.4090562809650551
Energy: 0.4063963489392837
Energy: 0.03572178730756733
Energy: 0.25189620920890465
Energy: 0.03572178730756733
Energy: 0.25189620896799
Energy: 0.035721787314789435
Energy: 0.251896208964379
Energy: 0.03572270155762476
Energy: 0.2349125688030766
Energy: 0.03571438103429259
Energy: 0.23491290858760958
Energy: 0.035715287698185195
Energy: 0.23491279906697118
Energy: 0.40900807496913905
Energy: 0.406954212958036
Energy: 0.40900807496913905
Energy: 0.406954212958036
Energy: 0.40900807496913905
Energy: 0.406954212958036

minimum gb energy = -0.7275300209800631 eV
minimum distance =  2.47407074526367 Angstroms
sigma value = 11


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

Energy: -3.360141040110299
Energy: 0.16410782147151032
Energy: -3.336830044014255
Energy: 0.16410787414846306
Energy: -3.3605864760573256
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minimum gb energy = -4.4287742932140235 eV
minimum distance =  2.27735915815532 Angstroms
sigma value = 41


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

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minimum gb energy = -3.350797346353042 eV
minimum distance =  2.33529500562475 Angstroms
sigma value = 33


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

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Energy: -4.160875866485306

minimum gb energy = -5.771713469362897 eV
minimum distance =  2.29503054581604 Angstroms
sigma value = 67


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

Energy: -0.022539061576637123
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Energy: -0.02253906157591483
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Energy: -0.06434965016101364
Energy: 0.33528013362643644
Energy: -0.06434964952739337
Energy: 0.3352801336298534

minimum gb energy = -0.5483868455605206 eV
minimum distance =  2.41783181972902 Angstroms
sigma value = 3


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

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Energy: -2.237797494338227

minimum gb energy = -5.991802931532315 eV
minimum distance =  2.29130134527464 Angstroms
sigma value = 81


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

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Energy: -0.7094078689470138
Energy: -0.8770813858926784
Energy: -0.7094078689474703
Energy: -0.9379849584479671
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Energy: -0.7095262383460188
Energy: -0.780699159400837
Energy: -0.7095222998111687
Energy: -0.7806991593976407
Energy: -0.7095262354939705
Energy: -0.7633742571626844
Energy: -1.0169214597601752
Energy: -0.7633742571503561
Energy: -1.0169214525436534
Energy: -0.7633742571485297
Energy: -1.0169214404025342
Energy: -1.2053284111816205
Energy: -0.2340641700783734
Energy: -1.2043566035214832
Energy: -0.23406417016280293
Energy: -1.1971710181801436
Energy: -0.23406417015047473
Energy: -1.5485403910572368
Energy: -0.6923251095744668
Energy: -0.9550002622251973
Energy: -0.6931968514109933
Energy: -0.9131521603702182
Energy: -0.6904188166003065
Energy: -0.7044432134917353
Energy: -0.7558891493383867
Energy: -0.7044432040908388
Energy: -0.7558891493374736
Energy: -0.7044431982014872
Energy: -0.7558891493347341
Energy: -0.9711628284456711
Energy: -0.7936533072680007
Energy: -0.9711628284443014
Energy: -0.7936533072666309
Energy: -0.9711628284470409
Energy: -0.7936533072693703

minimum gb energy = -4.704084269369879 eV
minimum distance =  2.39798258851803 Angstroms
sigma value = 43


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

Energy: -0.23153888273158515
Energy: -0.560640874345948
Energy: -0.231538882732146
Energy: -0.5606408743453871
Energy: -0.231538882732146
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Energy: -0.5847095744223545
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Energy: -0.5660477424056574
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Energy: -0.22523847591660795
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Energy: -0.7195502098120319
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Energy: -1.0825393603521098
Energy: -0.755908837226183
Energy: -0.8853744870305373
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Energy: -0.8853602825103661
Energy: -0.3542047874284474
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Energy: -0.7565071351867025
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Energy: -0.5194024559306667
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Energy: -0.5194024558572208
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Energy: -0.5523469386602897
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Energy: -0.5789792975557196
Energy: -0.5857061070603012
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Energy: -0.6906541304002093
Energy: -0.4963973374032674
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Energy: -0.6906542567554688
Energy: -0.3322103048530648
Energy: -1.034053297620155
Energy: -0.3596490690144813
Energy: -1.0367502838535745
Energy: -0.3630253803611618
Energy: -1.035300198593606
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Energy: -0.3825843236297237
Energy: -0.7586551067348929
Energy: -0.382584323632528
Energy: -0.7586551067332103
Energy: -0.3825843236342105
Energy: -2.605500029544148
Energy: -0.45432226998356984
Energy: -0.9223417878950415
Energy: -0.45432226998805664
Energy: -1.215188392284243
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Energy: -0.5572742222165535
Energy: -0.3908324693721708
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Energy: -0.3908324693721708
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Energy: -0.35143631798257924
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Energy: -0.35583076736489705
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Energy: -0.3542463756148197
Energy: -0.728480518932133
Energy: -0.8438186920401746
Energy: -0.5545701154398446
Energy: -0.84405713497405
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Energy: -0.8426911200311246
Energy: -0.5545701154258234
Energy: -2.2443664023120142
Energy: -0.757960145081577
Energy: -0.6381037501846483
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Energy: -0.7954382430875842
Energy: -0.7579601450793336
Energy: -0.4051383471891822
Energy: -0.7494584699147308
Energy: -0.4051383471863779
Energy: -0.7579320818039184
Energy: -0.4051383471863779
Energy: -0.7573194531802251
Energy: -0.3934852273064437
Energy: -0.4985423807144843
Energy: -0.3934852273075654
Energy: -0.49854238072794466
Energy: -0.3934852273064437
Energy: -0.4985423808036087
Energy: -0.6607607695883375
Energy: -0.4293877236200933
Energy: -0.6611138068117274
Energy: -0.4293877236195324
Energy: -0.6633841601163973
Energy: -0.4293877236189716

minimum gb energy = -2.965041034530614 eV
minimum distance =  2.39562121697343 Angstroms
sigma value = 57


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

Energy: -0.7474543935837746
Energy: -1.2305995829400325
Energy: -0.7476806290704695
Energy: -1.2308544988579864
Energy: -0.7472739229308957
Energy: -1.2305183286926569
Energy: -0.8854698490976523
Energy: -1.2146359632878396
Energy: -0.8854698456831759
Energy: -1.2302492861738519
Energy: -0.8854698418071115
Energy: -1.2144100122148582
Energy: -1.4839378722154604
Energy: -0.7297291012167688
Energy: -1.7243629512782155
Energy: -0.7297094868468079
Energy: -1.7177665151785761
Energy: -0.7299076117719401
Energy: -0.7455966101083015
Energy: -1.2344056671748365
Energy: -0.7462135971816605
Energy: -1.1956549008218487
Energy: -0.7479031036335112
Energy: -1.1954883719542635
Energy: -1.11157952733701
Energy: -1.9626212343006677
Energy: -1.1115796554135626
Energy: -1.2076131275845985
Energy: -1.1115801987625507
Energy: -1.2037075811376339
Energy: -1.4782916873342276
Energy: -1.0109024370925783
Energy: -1.4855845564465353
Energy: -1.0098183253052053
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Energy: -0.7578509149731015
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Energy: -1.2795477764409071
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Energy: -1.781669950621402
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Energy: -1.224840444021235
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Energy: -1.2477706549578778
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Energy: -1.2598492647563493
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Energy: -1.265922026479457
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Energy: -1.2721326131355368
Energy: -1.7180744535722736
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Energy: -1.7143374637407611
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Energy: -1.7826088048048465
Energy: -1.0353199367713357
Energy: -1.7817415474443037
Energy: -1.035879153518738
Energy: -1.7825392875380381
Energy: -1.0355715917822668
Energy: -1.2853697202242222
Energy: -1.2534562120721395
Energy: -1.2156199901165847
Energy: -1.267558909171669
Energy: -1.246812408844957
Energy: -1.2605921065814205
Energy: -1.2320865567227939
Energy: -1.2614523137701394
Energy: -1.2314097902120915
Energy: -1.2562406759388254
Energy: -1.2321561441766133
Energy: -1.2604126465361067
Energy: -1.1694939086202192
Energy: -1.5290459400148058
Energy: -1.1702651124541317
Energy: -1.529114134690723
Energy: -1.1611826853564635
Energy: -1.5280116673487332
Energy: -1.5950870593079531
Energy: -1.253173843734242
Energy: -1.5747294274149952
Energy: -1.2531772082969646
Energy: -1.7399146365505878
Energy: -1.2693884679281935
Energy: -1.0712026279649676
Energy: -1.1774815034463895
Energy: -1.0857151692599516
Energy: -1.2353107171178728
Energy: -1.0854510894166671
Energy: -1.2360819562909882

minimum gb energy = -2.854136946477725 eV
minimum distance =  2.37421659900484 Angstroms
sigma value = 17


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

Energy: -1.4303030812435296
Energy: -1.3603541610917063
Energy: -1.4303030810946646
Energy: -1.3603541611512242
Energy: -1.4303030811028805
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Energy: -1.9742556518432794
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Energy: -1.974255651854576
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Energy: -1.7835504630366825
Energy: -1.5119493780596833
Energy: -1.7835504630490062
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Energy: -1.7835504630253856
Energy: -1.3661404482102224
Energy: -1.644786815828825
Energy: -1.4770497100932023
Energy: -1.619106543762363
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Energy: -1.6283556044408527
Energy: -1.4770497101589288
Energy: -1.348654749306321
Energy: -1.4300774623365684
Energy: -1.2639224319470348
Energy: -1.4300774623016512
Energy: -1.2630292494400917
Energy: -1.4300774620594248
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Energy: -2.025807812734582
Energy: -1.5028591621457148
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Energy: -1.8282755456226454
Energy: -1.7768410291308439
Energy: -1.9837894021600304
Energy: -1.7719917336094555
Energy: -1.9806934583400457
Energy: -1.58094660081184
Energy: -2.0072698565836005
Energy: -1.7023008435644114
Energy: -1.3358630262139717
Energy: -1.6540849196473726
Energy: -1.3358630260692146
Energy: -1.7247516049083165
Energy: -1.335863026507547
Energy: -1.3637747242519367
Energy: -2.1147800333225444
Energy: -1.3637747242488556
Energy: -2.11478003423618
Energy: -1.3637747242057694
Energy: -2.1147800365376357

minimum gb energy = -2.1147800365376357 eV
minimum distance =  2.384166618076 Angstroms
sigma value = 17


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

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Energy: -2.330249830665272
Energy: -2.018323482070837
Energy: -2.330249830657737
Energy: -2.0183234820593365
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Energy: -3.1662595670955387
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Energy: -2.524916949390307
Energy: -2.6819931373677575
Energy: -2.366335080393198
Energy: -2.6992434689810634

minimum gb energy = -3.6146033992204116 eV
minimum distance =  2.3069115967068 Angstroms
sigma value = 57


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

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Energy: -3.4620907013278384
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Energy: -2.998274119176767
Energy: -4.581229418969812
Energy: -2.9982741192264877
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Energy: -2.9982741190102273
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Energy: -3.4444553957754342
Energy: -3.339740318281683
Energy: -3.4219675069425555
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Energy: -3.663950239224188
Energy: -3.339740318302346
Energy: -3.6774049185794584
Energy: -3.5410995940968713
Energy: -3.6836582613796316
Energy: -4.186060258538272
Energy: -3.7778180687903076
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Energy: -3.622662803825642
Energy: -3.5771576869617823
Energy: -3.6226628026050953
Energy: -3.572037226720325
Energy: -3.622662802778738

minimum gb energy = -4.581229419002745 eV
minimum distance =  2.36414759201026 Angstroms
sigma value = 43


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

Energy: -1.99024130560569
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Energy: -2.7365936455763986
Energy: -2.596884099401523
Energy: -2.718331776315385
Energy: -2.596884844922995

minimum gb energy = -3.1320570472409903 eV
minimum distance =  2.37596181483728 Angstroms
sigma value = 81


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

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Energy: -0.13161933328134023
Energy: -0.8312304990140831
Energy: -0.13161933327961156
Energy: 0.009059539421561956
Energy: -1.7633331820511722
Energy: 0.009059539421561956
Energy: -1.7718856694550265
Energy: 0.009059539421561956
Energy: -1.7440954566753752

minimum gb energy = -2.193693383719766 eV
minimum distance =  2.36542107861264 Angstroms
sigma value = 3


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

Energy: -1.4277988834454511
Energy: -1.2091550140074574
Energy: -1.4277958426657291
Energy: -1.229602179953836
Energy: -1.4278103509528752
Energy: -1.2371304248950952
Energy: -1.153840105492179
Energy: -2.7149737332237645
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Energy: -2.884571941619198
Energy: -1.1501440632221491
Energy: -2.9538511682907673
Energy: -4.352531767992018
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Energy: -3.5916087312091163
Energy: -1.2497521608975293
Energy: -3.578811601468973
Energy: -1.2591987711700634
Energy: -0.9631850646118326
Energy: -0.9534068319946418
Energy: -0.9525932864346377
Energy: -0.9646687051079184
Energy: -0.8012764502925124
Energy: -0.9455165442766783
Energy: -4.4848307087270936
Energy: -3.029435213000449
Energy: -3.8775604644215558
Energy: -3.0780216162291527
Energy: -3.595123392158392
Energy: -2.9583693988243955
Energy: -3.165852098474157
Energy: -1.2887763807645243
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Energy: -1.2954222984920825
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Energy: -0.7634909744007675
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Energy: -1.1207224183472464
Energy: -1.1931376254163033
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Energy: -1.2477891041449527
Energy: -1.1035836950531444
Energy: -1.244833262420832
Energy: -0.8785999099992651
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Energy: -0.9053028785608034
Energy: -0.9476224445032525
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Energy: -0.9379582334597381
Energy: -1.3625518892073005
Energy: -2.945181805908009
Energy: -1.461585053277187
Energy: -4.41712700482885
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Energy: -1.0396309090090305
Energy: -1.350296321905188
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Energy: -1.3502963219046706
Energy: -1.0334156458106185
Energy: -1.3502963218932897
Energy: -1.0899325723353621
Energy: -3.9431264168282976
Energy: -1.1041849037281097
Energy: -3.9489891421264933
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Energy: -1.379787249754932
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Energy: -1.3797872497564838
Energy: -3.4822089057004426
Energy: -1.3797872497575183
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Energy: -3.285083416331382
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Energy: -2.5900635514812285
Energy: -1.3053231233300107
Energy: -3.104619994428241
Energy: -1.3053231233310456
Energy: -1.2888514383284129
Energy: -1.1427428627812704
Energy: -1.1849020153207843
Energy: -1.1148251569059056
Energy: -1.3100298979940617
Energy: -1.1159770019780793
Energy: -1.0971939001754034
Energy: -1.0673032556513342
Energy: -1.2059511673660976
Energy: -1.049973508728593
Energy: -1.1760092379949911
Energy: -1.0492392815840583
Energy: -1.35274814323806
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Energy: -1.342825825825763
Energy: -1.309509054211932
Energy: -1.3421826612371854
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Energy: -1.3059624744826746
Energy: -1.1077289603693712
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Energy: -1.1896434882096802
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Energy: -1.0757652070327592
Energy: -1.1906998554950248
Energy: -1.0759608222567971
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Energy: -3.764186252556504
Energy: -1.1966974931095313
Energy: -3.358595675362935
Energy: -1.1700202813730678
Energy: -3.3728138720386878
Energy: -1.3014939983561609
Energy: -1.1549598219363018
Energy: -1.283825705882339
Energy: -1.208259161015669
Energy: -1.2884318965887835
Energy: -3.5601604835363223
Energy: -0.8307556844860653
Energy: -1.2201797913637167
Energy: -0.8285066505782661
Energy: -1.1952149043013565
Energy: -0.8279194111539585
Energy: -1.1907600503830076
Energy: -1.0911642755081483
Energy: -3.6110023636918056
Energy: -1.0821956194000997
Energy: -3.820264387599675
Energy: -1.0846793908769043
Energy: -3.819743412758656
Energy: -1.3609694767391702
Energy: -0.8848436684111317
Energy: -1.3609695172257235
Energy: -0.8623250588955202
Energy: -1.3609695387423257
Energy: -0.8557371852933158
Energy: -4.62773871002981
Energy: -1.1671550426791912
Energy: -1.0138092059548935
Energy: -1.0678335825703433
Energy: -1.0671382578418653
Energy: -1.058282471044236
Energy: -3.5946238792405922
Energy: -1.1013918919173629
Energy: -3.356061865831985
Energy: -1.2642241119616204
Energy: -5.050440242123918
Energy: -1.1078805892000967
Energy: -1.145028153395083
Energy: -0.9517750027086348
Energy: -1.1537869705134145
Energy: -0.9292662026203722
Energy: -1.0789909060774279
Energy: -0.935949514211058
Energy: -1.1150549930469076
Energy: -1.5315789464288256
Energy: -1.0975714291543508
Energy: -1.4765105248951909
Energy: -1.0833155005919306
Energy: -1.4807398093438613
Energy: -3.1665984521478943
Energy: -1.1570156180486706
Energy: -3.336497169497597
Energy: -1.0883496202732283
Energy: -3.4093290832437515
Energy: -1.0939740932124082
Energy: -1.3543007036369121
Energy: -3.446095863045741
Energy: -1.3543006194004494
Energy: -3.907455409499851
Energy: -1.3543002844563397
Energy: -3.8734915885752645
Energy: -1.0719743836881435
Energy: -1.305125205393699
Energy: -1.0361771622226708
Energy: -1.3543401500728565
Energy: -1.0502577939289257
Energy: -1.3308379683755878

minimum gb energy = -5.050440242123918 eV
minimum distance =  2.30723614366013 Angstroms
sigma value = 67


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

Energy: -4.890812397264598
Energy: -1.4330671815456502
Energy: -3.1861315507625645
Energy: -1.4330671815242741
Energy: -3.347249382948473
Energy: -1.4330671815463873
Energy: -1.8490270486172953
Energy: -3.374069881210853
Energy: -1.8309583546128083
Energy: -3.3114162023439926
Energy: -1.844683630578507
Energy: -4.219244822047621
Energy: -1.494493415142277
Energy: -2.5358924700849235
Energy: -7.141201318914512
Energy: -4.558869309813271
Energy: -1.5097060768017814
Energy: -3.2958556278303144
Energy: -4.238787545581105
Energy: -1.8644114097968167
Energy: -6.209497945586063
Energy: -1.8411888828284677
Energy: -6.468555058388947
Energy: -1.8679836914377863
Energy: -7.301604589308774
Energy: -6.461524369681188
Energy: -6.886905205872551
Energy: -6.456791870638829
Energy: -6.9566859044599605
Energy: -7.343935820982299
Energy: -7.442530804938004
Energy: -7.353635569909922
Energy: -6.658255192525498
Energy: -5.648082432700455
Energy: -6.908658560463466
Energy: -6.646282453695548
Energy: -1.7173652743183112
Energy: -6.665208956110949
Energy: -1.7559862976101661
Energy: -6.631221357115373
Energy: -1.7090381963883776
Energy: -6.6529276705596425
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Energy: -4.219932305200479
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Energy: -4.432296766985139
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Energy: -6.680602510654085
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Energy: -7.048074570665994
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Energy: -4.002737126418033
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Energy: -4.124201695783262
Energy: -1.6249245120527833
Energy: -1.358941428605308
Energy: -1.6249244944902317
Energy: -6.589670885328622
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Energy: -7.357086918638009
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Energy: -5.9756059528993575
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Energy: -1.6945151327545116
Energy: -6.766662988443779
Energy: -1.6513235340379588
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Energy: -7.225766830469861
Energy: -1.5926412036871487
Energy: -2.434692295806113
Energy: -1.5920868653170483
Energy: -7.614759174152748
Energy: -4.393381960657121
Energy: -1.2419251112732634
Energy: -7.692276937242072
Energy: -4.61275207552269
Energy: -5.669697385154406
Energy: -5.097989629100561
Energy: -4.5260351365944045
Energy: -7.9879816848787195
Energy: -3.7712714992599885
Energy: -7.372276692606397
Energy: -3.990897671168141
Energy: -5.5194986413294185
Energy: -1.5229631072702456
Energy: -7.475522508510506
Energy: -1.7024619990793382
Energy: -7.910729832780277
Energy: -1.6739167767116792
Energy: -7.8818590574251
Energy: -1.5155048321681563
Energy: -1.3316464759256053
Energy: -1.4331412155970928
Energy: -1.3354274519686664
Energy: -1.4412719006609107
Energy: -1.3512265663184575
Energy: -4.1852139071133285
Energy: -1.5286038430095497
Energy: -6.799666183236288
Energy: -1.4599442254829094
Energy: -6.580501098203799
Energy: -1.4539932031100196
Energy: -1.6450237505822982
Energy: -7.184859053320221
Energy: -1.6575187653046275
Energy: -7.601267956425515
Energy: -1.632976289170702
Energy: -7.8540013115566705
Energy: -6.175838991253735
Energy: -2.0128471697998562
Energy: -5.6846027204764225
Energy: -2.0128471646910624
Energy: -4.559612958116537
Energy: -2.0128471738469536
Energy: -1.6070909564994358
Energy: -7.010472164457012
Energy: -1.5865478087185076
Energy: -7.65163294303361
Energy: -1.6084735625674957
Energy: -6.960142939871254
Energy: -1.6903381280961203
Energy: -1.2938292086829122
Energy: -1.634115874857186
Energy: -1.2898794380106442
Energy: -1.9823776865473197
Energy: -1.2908680079045507

minimum gb energy = -7.9879816848787195 eV
minimum distance =  2.28345292639724 Angstroms
sigma value = 33


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

Energy: -3.3449937512739893
Energy: -4.42647890451635
Energy: -2.961793722596674
Energy: -3.964906751099907
Energy: -4.079141078450637
Energy: -4.315085762469515
Energy: -1.079281631338309
Energy: -0.8348121225194491
Energy: -1.0777426770454204
Energy: -0.8348121225175787
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Energy: -4.943954611328043
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Energy: -4.550729617994748
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Energy: -4.658641741157988
Energy: -0.7573962577132289
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Energy: -0.7574020081501474
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Energy: -0.7574277504813314
Energy: -0.8563336107851863
Energy: -0.8994755690171552
Energy: -1.1331729142620381
Energy: -0.8993858558337178
Energy: -1.1592876132170775
Energy: -0.8990760769648883
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Energy: -1.3517940907534227
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Energy: -0.9621949937554394
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Energy: -0.7416056311374136
Energy: -0.6926146369335844
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Energy: -4.142686549923064
Energy: -1.0826509136248756
Energy: -4.325636785014888
Energy: -5.213946880082699
Energy: -3.7934371662198063
Energy: -3.567768571650402
Energy: -5.035240119335701
Energy: -3.01013476458307
Energy: -4.8122336913738435
Energy: -4.3331096494062304
Energy: -5.313079239896869
Energy: -0.9115304801411991
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Energy: -0.9115304808161216
Energy: -4.502874837383858
Energy: -0.9115304814658362
Energy: -4.611306675897137
Energy: -4.969327637182167
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Energy: -5.558911932532818
Energy: -4.972663651736584
Energy: -4.996505067061492
Energy: -5.133343249950143
Energy: -0.868504474203125
Energy: -3.909366257889161
Energy: -0.8586362411695084
Energy: -4.286359862574964
Energy: -0.8537910987660164
Energy: -1.0107895391341595
Energy: -0.7327926892774634
Energy: -1.004194731541917
Energy: -0.7327926902001313
Energy: -1.0349475290730559
Energy: -0.7327926910241346
Energy: -5.6023044039644105
Energy: -1.017489032178825
Energy: -0.9289970016107374
Energy: -1.0174897060733208
Energy: -0.9148065011957888
Energy: -1.0174912345867158
Energy: -1.1840857055342708
Energy: -0.9773341726652595
Energy: -1.1370620484930045
Energy: -0.9773341715552101
Energy: -1.0986883197590187
Energy: -0.9773341701324184
Energy: -0.8628723173440009
Energy: -0.8215023449282032
Energy: -0.8628720100140259
Energy: -0.7917311553945823
Energy: -0.8628769862485012
Energy: -4.875803130167963
Energy: -5.190827291591676
Energy: -0.8790317771820728
Energy: -5.017920036081667
Energy: -0.879031777030144
Energy: -5.013201949083569
Energy: -0.8790317770259356

minimum gb energy = -5.696183046984811 eV
minimum distance =  2.34771094047988 Angstroms
sigma value = 41


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

Energy: -0.892194097707929
Energy: -0.5573764149827242
Energy: -0.891670750734401
Energy: -0.5546297517136282
Energy: -0.8922983310926375
Energy: -0.5541032839783635
Energy: -1.8025712981271742
Energy: -1.5240599280579143
Energy: -1.3830238712371519
Energy: -1.524087502865846
Energy: -1.370268165290546
Energy: -1.5240654189891074
Energy: -1.1962913167005003
Energy: -1.5306281731709
Energy: -1.186229967234668
Energy: -1.5306280494510804
Energy: -1.2724617769982673
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Energy: -2.286262392781141
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Energy: -2.0314444054906757
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Energy: -1.7992769911229043
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Energy: -0.369001518454719
Energy: -4.243619694832181
Energy: -1.1851557844731349
Energy: -3.5507372326382467
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Energy: -3.5204303791424585
Energy: -1.2395201797291504
Energy: -1.0630676116682345
Energy: -1.938424778307558
Energy: -1.1608042788368305
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Energy: -1.0615586658418759
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Energy: -0.465017732233756
Energy: -1.4788758725306133
Energy: -0.46501850095842423
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Energy: -1.5301141349282148
Energy: -1.1641182142264719
Energy: -1.578161760512972
Energy: -1.0747218523327537
Energy: -1.5986071265577564
Energy: -1.098309664170982
Energy: -1.4007639285771893
Energy: -0.4207277183496548
Energy: -2.9344024119975916
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Energy: -2.502514918105877
Energy: -1.5070264363475239
Energy: -3.5337615046227984
Energy: -1.5070264368630786
Energy: -3.572111142501154
Energy: -1.507026436666525
Energy: -0.8550936384495526
Energy: -1.4932928134669279
Energy: -0.8803350534429456
Energy: -1.4932928076618315
Energy: -0.8735568528722044
Energy: -1.4932927978279347
Energy: -1.7265656958338185
Energy: -2.3441417141948455
Energy: -1.7265656966339031
Energy: -2.2309552448916263
Energy: -1.7265656986885192
Energy: -2.28538172129457
Energy: -1.706901167610985
Energy: -1.4989269642986627
Energy: -1.5607515936690837
Energy: -1.498926964340736
Energy: -1.7499057997642056
Energy: -1.4989269643432892

minimum gb energy = -4.243619694832181 eV
minimum distance =  2.39409292443379 Angstroms
sigma value = 11


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

Energy: -0.21033266956016744
Energy: -0.5617991883619546
Energy: -0.21033266909374312
Energy: -0.5592545580144762
Energy: -0.21033266738054632
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Energy: -1.0580918040769764
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Energy: -0.9438947081385888
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Energy: -1.1528689010424789
Energy: -2.1653146584783287
Energy: -3.534828949507454
Energy: -2.1134174388187557
Energy: -2.4846957868654065
Energy: -2.294978516216607
Energy: -3.114615343403026
Energy: -1.462729042291964
Energy: -1.860025279182482
Energy: -1.3064077134449066
Energy: -2.662049630094158
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Energy: -1.3007152959032153
Energy: -1.6300442287086092
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Energy: -1.8910404205689597
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Energy: -3.259411325806433
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Energy: -1.6004743770025613
Energy: -3.0485643133775984
Energy: -1.2828316351170912
Energy: -2.240193571599548
Energy: -1.7370917551024982
Energy: -2.3446993260697173
Energy: -2.712876751278025
Energy: -1.9909027045992116
Energy: -2.345735820037421
Energy: -2.5147517097488974
Energy: -2.8898576118652715
Energy: -2.671473576046899
Energy: -2.486122482837116
Energy: -2.3322552022158454
Energy: -2.6440125509439425
Energy: -2.7125563606269654
Energy: -2.8940948109074167
Energy: -2.663242246246309
Energy: -2.3009789632163296
Energy: -2.6057635400216315
Energy: -2.8763553070197085
Energy: -1.2677324808047152
Energy: -3.39331990452237
Energy: -2.3876365093385292
Energy: -1.6475141086057945
Energy: -1.856141193651026
Energy: -1.418176133216576
Energy: -1.3072800595192127
Energy: -1.162822501770949
Energy: -1.2570681675632036
Energy: -1.9214852179404796
Energy: -1.441031523236578
Energy: -2.9382818764609793
Energy: -2.2240986267355654
Energy: -2.2682715649253464
Energy: -1.548428426078399

minimum gb energy = -3.95828255768443 eV
minimum distance =  2.31307379860584 Angstroms
sigma value = 57


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

Energy: -0.6608187408376748
Energy: -1.8622401627253289
Energy: -0.6840723226656903
Energy: -1.4993549988094734
Energy: -0.6762421895877022
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Energy: -1.3406083070438317
Energy: -0.9427988422280006
Energy: -1.4229174837656386
Energy: -0.9428086666247733
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Energy: -0.8184822570183442
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Energy: -0.8212314843150943
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Energy: -1.6942297251937357
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Energy: -1.5476770522689691
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Energy: -0.942808524652454
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Energy: -0.8365247521905989
Energy: -1.4325936960417847
Energy: -0.9219631243202743
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Energy: -0.8522050411210038
Energy: -1.6454101280804891
Energy: -0.46403233641627256
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Energy: -0.3012008669872881
Energy: -2.1391623593432048
Energy: -0.6627422969554931
Energy: -1.2198972745080507
Energy: -0.6589182325210365
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Energy: -1.4255619708102316
Energy: -0.9427989393991582
Energy: -1.4027464011685622
Energy: -0.9428086918370883
Energy: -1.449854980094954
Energy: -0.8381372330398504
Energy: -1.3808462500049323
Energy: -0.8204976557957405
Energy: -1.6428435624066116
Energy: -0.8228395969542579
Energy: -1.6932643581189428
Energy: -0.4006868361168518
Energy: -2.135674043839682
Energy: -0.44571807822527865
Energy: -2.0240574279755514
Energy: -0.48508695614415004
Energy: -0.5315508200447778
Energy: -0.8033048078376888
Energy: -1.642512803082398
Energy: -0.8174538893422559
Energy: -1.6464354423541703
Energy: -0.8305083666930723
Energy: -1.6543996801202892

minimum gb energy = -3.7732457780971753 eV
minimum distance =  2.37957079497536 Angstroms
sigma value = 9


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

Energy: -1.4257950529200671
Energy: -2.2804658489128884
Energy: -1.5988037554426289
Energy: -1.7417274600927617
Energy: -1.5495880821823096
Energy: -1.8459634285394804
Energy: -1.2205199843404118
Energy: -2.2591525181834666
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Energy: -2.568788937059087
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Energy: -4.815434044338151
Energy: -2.4394217455136675
Energy: -3.9381840376749477
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Energy: -1.9935016852642486
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Energy: -1.8648500222519204
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Energy: -2.9607903270497227
Energy: -1.3068410461422986
Energy: -1.3148469729897467
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Energy: -2.11275719707499
Energy: -2.6794967759091697
Energy: -2.155965015064086
Energy: -2.6944676155105927
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Energy: -1.9232996452421427
Energy: -1.8178316328477335
Energy: -1.9302918261508923
Energy: -1.8608345011089802
Energy: -2.1240945697043037
Energy: -1.9123298107554374
Energy: -2.405466962602187
Energy: -1.9741590815766978
Energy: -2.162884490365649
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Energy: -1.888300683225679
Energy: -3.271803480572079
Energy: -1.9538943193002571
Energy: -3.29727115340933
Energy: -1.9054142968699443
Energy: -3.2177441392723427

minimum gb energy = -4.815434044338151 eV
minimum distance =  2.29213035251451 Angstroms
sigma value = 27


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

Energy: -1.3111615103456498
Energy: -2.073827911207389
Energy: -1.5973155811418507
Energy: -2.4141393249496046
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Energy: -1.5054135979901715
Energy: -2.194702178702835
Energy: -1.9996742204566045
Energy: -1.119889232480512
Energy: -1.8614477036096757
Energy: -1.08061230909146
Energy: -1.901148053059914
Energy: -1.3340930540890714
Energy: -2.427609291653591
Energy: -2.4304135588107068
Energy: -2.285763986694794
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Energy: -1.8585093052552801
Energy: -2.352570282077938
Energy: -2.822985837970017
Energy: 0.7211264525231051
Energy: -2.569064191606711
Energy: 0.7211264508594964
Energy: -1.8749271359096125
Energy: 0.7211264484035488
Energy: -1.6581055124028834
Energy: -2.209798281907572
Energy: -1.4332998280810312
Energy: -2.4125850292599043
Energy: -1.121732512200398
Energy: -2.315987103302797
Energy: -1.6785134823198309
Energy: -1.75559516316784
Energy: -1.2445482180412886
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Energy: -1.4545301463567528
Energy: -1.6525564696681292
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Energy: -2.4589360650915606
Energy: -2.1650364460677554
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Energy: -2.2389492425399897
Energy: -1.7735527786988305
Energy: -1.8436680393872376
Energy: -1.9196683227487994
Energy: -1.6741712759640786
Energy: -2.130327012532019
Energy: -1.8753087126541517
Energy: 0.7285723355512129
Energy: -1.6281294410806597
Energy: 0.7285723355525867
Energy: -2.010273694616239
Energy: 0.7285723355518997
Energy: -2.1589602269788077
Energy: -1.8848173184789154
Energy: -2.4233345148682326
Energy: -1.7066041790229682
Energy: -2.236903398133365
Energy: -1.738217640765128
Energy: -1.6548128141670442

minimum gb energy = -2.822985837970017 eV
minimum distance =  2.33564465000658 Angstroms
sigma value = 19


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

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Energy: -0.8010658655736262
Energy: -1.0459079820007462
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Energy: -0.8843094996443012
Energy: -1.2162642985073786
Energy: -1.1214194148318952
Energy: -1.8371966321936204
Energy: -1.1879738651488483
Energy: -1.929944678754758
Energy: -1.293855217985602
Energy: -1.8989242944942504
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Energy: -1.0712953861069094
Energy: -1.0335400213756405
Energy: -1.0574050590681843
Energy: -1.0197828415098116
Energy: -1.1530846354520783
Energy: -0.985160642216663
Energy: -1.0940037426121247
Energy: -1.1963453599131468
Energy: -1.331532438443435
Energy: -1.0725644337305187
Energy: -1.2868677138085476
Energy: -1.3619160925256033
Energy: -1.8128784522558679
Energy: -1.114431717929258
Energy: -1.335350844938827
Energy: -1.2198543175146235
Energy: -1.342103310635385
Energy: -1.2538734156432996
Energy: -0.8720854334135454
Energy: -1.3391564151245465
Energy: -0.939086032877493
Energy: -1.195522072450264
Energy: -1.665126836383315
Energy: -1.2229307797689004
Energy: -1.5811781059884404
Energy: -1.4551358460321038
Energy: -1.4078011779377058
Energy: -1.5706686302526698
Energy: -1.569074013686161
Energy: -1.3864853801454087
Energy: -1.4014711662846224
Energy: -0.8598133962661321
Energy: -1.3962129224268152
Energy: -1.0551220524692007
Energy: -1.2973145377543944
Energy: -0.9477594411467763
Energy: -1.1833177179843897
Energy: -1.318063126867228
Energy: -1.0899287397325206
Energy: -1.31917924818765
Energy: -1.2750376260620346
Energy: -0.8031648567349163

minimum gb energy = -1.929944678754758 eV
minimum distance =  2.31098096292406 Angstroms
sigma value = 101


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

Energy: -1.1348459469798435
Energy: -0.6729570243897386
Energy: -1.3137083823572102
Energy: -0.9631146773560638
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Energy: -3.288582518174456
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Energy: -2.9633132243794593
Energy: -1.1266721026138942
Energy: -2.0958028035009084
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Energy: -1.2507886516420836
Energy: -2.058163135833237
Energy: 0.7072605404119743
Energy: -1.0848076505357787
Energy: 0.7072605404114531
Energy: -0.8632630451604814
Energy: 0.7072605404130168
Energy: -0.8611777237307432
Energy: -1.5342610257843878
Energy: -1.5921554183483568
Energy: -1.6592895616473153
Energy: -1.6203078645778641
Energy: -1.5386543670198392
Energy: -1.9492695102869517
Energy: -4.178019685180625
Energy: -2.254798603938593
Energy: -1.6522629379081781
Energy: -3.811702399953078
Energy: -4.308923693373058
Energy: -3.4190569169992497
Energy: -1.083907346068861
Energy: -1.285627218132931
Energy: -1.3329104001184786
Energy: -1.4543861618942417
Energy: -1.2407552040592802
Energy: -1.5010607127355111
Energy: -0.9848146062697561
Energy: -1.4209297533725096
Energy: -0.9556024706615636
Energy: -1.3706530870286195
Energy: -1.1491805347102717
Energy: -4.148735833705391

minimum gb energy = -4.58587926101784 eV
minimum distance =  2.24565205802254 Angstroms
sigma value = 33


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

Energy: 0.017067048009807014
Energy: 0.4535362968475153
Energy: 0.017067048009807014
Energy: 0.4535362968475153
Energy: 0.017067048009807014
Energy: 0.45353629684664926
Energy: 0.017759641150679014
Energy: 0.08238602116057986
Energy: 0.017759641150245954
Energy: 0.0823860211610129
Energy: 0.017759641150245954
Energy: 0.08238602116057986
Energy: 0.4547271703664498
Energy: -5.340110352096905
Energy: -1.352406821461343
Energy: -5.340110352096905
Energy: -1.5066037674988524
Energy: -5.340110352096496
Energy: 0.017759641150679014
Energy: 0.08238602116057986
Energy: 0.017759641150679014
Energy: 0.08238602116057986
Energy: 0.017759641150679014
Energy: 0.08238602116057986

minimum gb energy = -5.340110352096905 eV
minimum distance =  2.55705200073874 Angstroms
sigma value = 1