Model name: model_name=Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000
a1: a1=[1, -1, 0]
a2: a2=[1, 1, -2]
a3: a3=[1, 1, 1]
Species: species=Fe
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.6110985279083248
cohesive_energy=4.242432836593572
mass=55.845
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=60.0
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: 0.020127269391571515
Energy: 0.4727127472454272
Energy: 1.1391976445582495
Energy: 0.47282121651964587
Energy: 0.020127269391571515
Energy: 0.47271274724519907
Energy: 0.48748251651211894
Energy: 0.4869930523583034
Energy: 0.02070980658477833
Energy: 0.24327699523323765
Energy: 0.020996104602218242
Energy: 0.4869930523583034
Energy: 0.02070980658477833
Energy: 0.24327699523323765
Energy: 0.020127269391571515
Energy: 0.47271274724494244
Energy: 1.249450544736923
Energy: 0.47282121651990244
Energy: 0.020127269391571515
Energy: 0.47271274724494244
Energy: 0.48748251651211894
Energy: 0.4869930523583034
Energy: 0.02070980658477833
Energy: 0.24327699523323765
Energy: 0.020996104602218242
Energy: 0.4869930523583034
Energy: 0.02070980658477833
Energy: 0.24327699523323765
Energy: 0.020127269391571515
Energy: 0.4727127472454272
Energy: 1.249450544736923
Energy: 0.47282121651990244
Energy: 0.020127269391571515
Energy: 0.4727127472454272
Energy: 0.48748251651211894
Energy: 0.4869930523583034
Energy: 0.02070980658477833
Energy: 0.24327699523323765
Energy: 0.020996104602218242
Energy: 0.4869930523583034
Energy: 0.02070980658477833
Energy: 0.24327699523323765

minimum gb energy = 0.020127269391571515 eV
minimum distance =  2.52916092009741 Angstroms
sigma value = 5


========================================
theta = 24.43269767945453
========================================

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Energy: 0.9586644873705263
Energy: 0.9089764835073968
Energy: 0.9590068884109717
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Energy: 0.888685473745863
Energy: 0.8895800357334864
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Energy: 0.9622623754493965
Energy: 0.936347132889506
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Energy: 0.9205551139173374
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Energy: 0.8965995163171946
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Energy: 0.8886894868802026
Energy: 0.9261773582344122
Energy: 0.9789962287773489
Energy: 0.5838562626524353
Energy: 0.8490949435650973
Energy: 0.9720320783927242
Energy: 0.9789962287773489
Energy: 0.5838562627964518
Energy: 0.8490949435650973
Energy: 0.9099662590800234
Energy: 0.8986051634204213
Energy: 0.8741114473358399
Energy: 0.9198559895648414
Energy: 0.9099662590800234
Energy: 0.8986051634204213
Energy: 0.8741114473358399
Energy: 0.9307891665237096
Energy: 0.9106365039459892
Energy: 0.8936156041492956
Energy: 0.9037971510106317
Energy: 0.9307891665237096
Energy: 0.9106365039459892
Energy: 0.8936156041523609
Energy: 0.9883155529883066
Energy: 0.9184282426575422
Energy: 0.8379399618703328
Energy: 0.8979578547226797
Energy: 0.9883155529852412
Energy: 0.9184282426544769
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Energy: 0.915051048847893
Energy: 0.8866747332535996
Energy: 0.843885710645131
Energy: 0.8339197189317701
Energy: 0.9150510488448277
Energy: 0.8866747332535996
Energy: 0.843885710645131

minimum gb energy = 0.48030569918614757 eV
minimum distance =  2.27667958667817 Angstroms
sigma value = 401


========================================
theta = 27.79577249602797
========================================

Energy: 0.7992025098321337
Energy: 0.9251466556425761
Energy: 0.8842647474213916
Energy: 0.9831519604718768
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Energy: 0.9166228599353882
Energy: 0.8813972016770155
Energy: 0.9171311719129582
Energy: 0.9075692626352667
Energy: 0.9166228599353882
Energy: 0.8813972016770155
Energy: 0.8798142894107694
Energy: 0.9621236676588796
Energy: 0.9742181611316787
Energy: 0.9244468547656384
Energy: 0.8798142894142489
Energy: 0.9621236676588796
Energy: 0.9742181611316787
Energy: 0.9241609588369014
Energy: 0.9670060960986266
Energy: 0.9640550894510197
Energy: 0.6561591864920682
Energy: 0.9241609588369014
Energy: 0.9670060960986266
Energy: 0.9640550894510197
Energy: 0.9566728753971994
Energy: 0.9817822635749047
Energy: 0.9692426947265295
Energy: 0.7140577387458197
Energy: 0.9566728753971994
Energy: 0.9817822635749047
Energy: 0.9692426947265295
Energy: 1.0416798120595092
Energy: 0.9524931701630738
Energy: 0.96988239951744
Energy: 0.7131665428532332
Energy: 1.0416798120595092
Energy: 0.9524931701630738
Energy: 0.9698823995139605
Energy: 1.0165740587061294
Energy: 0.9185073391299753
Energy: 0.8988070465319995
Energy: 0.8520608929095981
Energy: 1.0165740587061294
Energy: 0.9185073391299753
Energy: 0.8988070465319995
Energy: 0.9107489534297297
Energy: 0.9308805263291289
Energy: 0.9635622114619964
Energy: 0.8961711375641989
Energy: 0.9107489534297297
Energy: 0.9308805263291289
Energy: 0.9635622114585167
Energy: 0.9237575472306461
Energy: 0.9251466556425761
Energy: 0.901445736680355
Energy: 0.9831519604718768
Energy: 0.9237575472306461
Energy: 0.9251466556425761
Energy: 0.901445736680355
Energy: 0.9780726871394174
Energy: 0.8432530787443444
Energy: 0.8371429607235913
Energy: 0.9010830326478358
Energy: 0.9780726871394174
Energy: 0.8432530787443444
Energy: 0.8371429607235913

minimum gb energy = -0.14203605059299576 eV
minimum distance =  2.32166825552686 Angstroms
sigma value = 311


========================================
theta = 32.20422750397202
========================================

Energy: 0.9623043425294147
Energy: 1.0096198229282614
Energy: 0.8694387852700737
Energy: 1.0073197827785185
Energy: 0.9623043425294147
Energy: 1.0096198229278597
Energy: 0.9074029086748319
Energy: 0.9918632611928252
Energy: 0.9837160113548105
Energy: 0.9565757082764413
Energy: 0.9435514786251533
Energy: 0.9918632611928252
Energy: 0.9837160113552122
Energy: 0.9565757082768431
Energy: 0.9048328055052309
Energy: 0.8490440306661513
Energy: 0.9090147209602842
Energy: 0.8917777734530395
Energy: 0.9048328055056328
Energy: 0.8490440306661513
Energy: 0.8856965677777774
Energy: 0.8830160643060401
Energy: 0.8751857647996033
Energy: 0.9312251349688688
Energy: 0.9407329793155685
Energy: 0.8830160643060401
Energy: 0.8751857648000051
Energy: 0.9312251349684671
Energy: 0.8646003343331561
Energy: 0.8928225894133557
Energy: 0.8263857801784479
Energy: 0.8329628457278767
Energy: 0.8646003343327542
Energy: 0.8928225894121503
Energy: 0.8487873745981404
Energy: 0.9623919796259455
Energy: 0.9380205140904785
Energy: 0.8637652406568895
Energy: 0.8767584057563945
Energy: 0.9623919796255438
Energy: 0.9380205140904785
Energy: 0.8637652406568895
Energy: 0.9917370834651178
Energy: 0.9019135992841554
Energy: 0.862530816398251
Energy: 0.8931605147038271
Energy: 0.9917370834651178
Energy: 0.9019135992829501
Energy: 0.8809372546008001
Energy: 0.8357984297285973
Energy: 0.8713674744590137
Energy: 0.9419897242249112
Energy: 0.9289028024116441
Energy: 0.8357984297306061
Energy: 0.8713674744586118
Energy: 0.9419897242253129
Energy: 0.9053258599946967
Energy: 0.8827867878343475
Energy: 0.9804370132588395
Energy: 0.8671387030860702
Energy: 0.9053258599946967
Energy: 0.8827867878347493
Energy: 0.9658550160833029
Energy: 0.9155835249400521
Energy: 0.8864411752483756
Energy: 0.9613030937568523
Energy: 0.9249958993588554
Energy: 0.9155835249396505
Energy: 0.8864411752487773
Energy: 0.9613030937548435
Energy: 0.8837556868647052
Energy: 0.9428162376436782
Energy: 0.9714698969644895
Energy: 0.936268426149805
Energy: 0.8837556868643033
Energy: 0.9428162376436782
Energy: 0.9714698969648914
Energy: 0.9143604161171367
Energy: 0.9109870230036524
Energy: 0.9097639302138861
Energy: 0.9182225745442112
Energy: 0.9143604161159313
Energy: 0.9109870230036524
Energy: 0.9097639302146897
Energy: 0.9535050818985417
Energy: 0.9550901439750675
Energy: 0.9533759164934201
Energy: 0.9018448358251161
Energy: 0.9535050818981398
Energy: 0.9550901439746656
Energy: 0.9533759164946255
Energy: 0.9494562964134333
Energy: 0.886708953081883
Energy: 0.9035799581175887
Energy: 0.8787473554689366
Energy: 0.9494562964134333
Energy: 0.886708953081883
Energy: 0.9035799581175887
Energy: 0.9181226661187221
Energy: 0.9167081726399696
Energy: 0.9405669756092038
Energy: 0.9290282056303335
Energy: 0.9181226661191239
Energy: 0.9167081726403715
Energy: 0.9405669756092038
Energy: 0.8835822358242837
Energy: 0.9183773148748953
Energy: 0.9454355367851227
Energy: 0.9135684660268578
Energy: 0.883582235833123
Energy: 0.9183773148744935
Energy: 0.9454355367867299
Energy: 0.9414554142668538
Energy: 0.9435259661268905
Energy: 0.8728448246735164
Energy: 0.8662834066659144
Energy: 0.9414554142664521
Energy: 0.9435259661268905
Energy: 0.8728448246731146
Energy: 0.936707638025581
Energy: 0.8880522199428652
Energy: 0.9230274190152236
Energy: 0.869152021718975
Energy: 0.936707638025581
Energy: 0.8880522199428652
Energy: 0.9230274190148217
Energy: 0.9146888743981242
Energy: 0.9389533161983276
Energy: 0.9669200132878227
Energy: 0.8509005996937328
Energy: 0.9146888743981242
Energy: 0.9389533161983276
Energy: 0.9669200132882244
Energy: 0.8554291379014055
Energy: 0.9123859379247697
Energy: 0.9395716600912444
Energy: 0.8716413490477062
Energy: 0.8554291379018073
Energy: 0.9123859379247697
Energy: 0.9395716600916462
Energy: 0.962566873370567
Energy: 0.9459548012796598
Energy: 1.044894264720673
Energy: 0.9222674264071277
Energy: 0.962566873370567
Energy: 0.9459548012796598
Energy: 1.044894264720673
Energy: 0.9861745578964655
Energy: 0.9659317312327736
Energy: 0.919454947440367
Energy: 0.9062057455966939
Energy: 0.9861745578968674
Energy: 0.9659317312331754
Energy: 0.919454947440367
Energy: 0.9229962308229451
Energy: 0.8345930192433
Energy: 0.8544283778550534
Energy: 0.8929642903531239
Energy: 0.9229962308229451
Energy: 0.8345930192433
Energy: 0.837548852485113
Energy: 0.9622090984277862
Energy: 0.9552396240898167
Energy: 0.9315915275483948
Energy: 0.9052463254138456
Energy: 0.9622090984277862
Energy: 0.9552396240898167
Energy: 0.9315915275479929
Energy: 0.899790309092998
Energy: 0.9046704333112544
Energy: 0.8624352910483691
Energy: 0.8795029668024921
Energy: 0.8997903090938015
Energy: 0.9046704333116562
Energy: 0.901336537928944
Energy: 1.0043869167978021
Energy: 0.9163883876743767
Energy: 0.9071983410785059
Energy: 0.9745898121377808
Energy: 1.0043869167969985
Energy: 0.9163883876739748
Energy: 0.907198341078104
Energy: 0.9381715112479497
Energy: 1.0071128719366504
Energy: 0.9160196665643661
Energy: 0.8756200070346029
Energy: 0.9381715112483515
Energy: 1.0071128719370521
Energy: 0.9160196665647677
Energy: 0.9862623995034846
Energy: 0.9214012234335015
Energy: 0.9790059346792739
Energy: 0.9331339670813851
Energy: 0.9862623995010739
Energy: 0.9214012234335015
Energy: 0.9790059346792739
Energy: 0.9115028554546895
Energy: 0.8347931981749762
Energy: 0.8888667227260075
Energy: 0.8401713518566936
Energy: 0.9115028554538859
Energy: 0.8347931981749762
Energy: 0.8796418370226712
Energy: 0.8836692657833033
Energy: 0.8871514092053112
Energy: 0.9100504843045025
Energy: 0.9322256901104413
Energy: 0.8836692657824997
Energy: 0.8871514092053112
Energy: 0.9100504843045025
Energy: 0.9176418582473628
Energy: 0.8932998672184967
Energy: 0.8566294120507238
Energy: 0.8116747379271488
Energy: 0.9176418582469611
Energy: 0.8932998672176932
Energy: 0.8566294120507238
Energy: 0.9466038020223521
Energy: 0.9368773255562918
Energy: 0.8562534297326734
Energy: 0.8611121984489952
Energy: 0.9466038020223521
Energy: 0.9368773255566936
Energy: 0.8562534297330753
Energy: 0.9899940159896871
Energy: 0.8833055846503215
Energy: 0.8489179799141096
Energy: 0.8852400938006109
Energy: 0.9899940159896871
Energy: 0.8833055846491162
Energy: 0.8354080819747186
Energy: 0.855745817740435
Energy: 0.8825198309629239
Energy: 0.9424791853507513
Energy: 0.9132635278285914
Energy: 0.855745817740435
Energy: 0.8825198309629239
Energy: 0.9424791853507513
Energy: 0.9537505490624194
Energy: 0.8679168916948446
Energy: 0.9287612157871468
Energy: 0.8377170608425909
Energy: 0.9537505490624194
Energy: 0.867916891694443
Energy: 0.9913305873016506
Energy: 0.8864810022741795
Energy: 0.8742819559369853
Energy: 0.9342354359222215
Energy: 0.9252265092075308
Energy: 0.886481002274983
Energy: 0.8742819559365834
Energy: 0.934235435923025

minimum gb energy = 0.8116747379271488 eV
minimum distance =  2.31780282170846 Angstroms
sigma value = 39


========================================
theta = 38.21321070173819
========================================

Energy: 0.8817883526705375
Energy: 1.0584805229326426
Energy: 0.8937292397051497
Energy: 1.058704161361683
Energy: 0.8817883526705375
Energy: 1.0584805229326426
Energy: 0.9553028360428822
Energy: 1.02377118070414
Energy: 0.8464200265681101
Energy: 0.7360356223932373
Energy: 0.8464750422260668
Energy: 1.0237711807036658
Energy: 0.8464200265695326
Energy: 0.736035622392763
Energy: 0.8820277333994696
Energy: 0.8424670180824443
Energy: 0.7254203556523837
Energy: 0.8632170137015248
Energy: 0.8820277333975729
Energy: 0.8424670180829184
Energy: 0.7254203556509613
Energy: 1.0532006807614411
Energy: 0.8464407357635941
Energy: 0.735892919545552
Energy: 0.7963068105737514
Energy: 1.0532006807614411
Energy: 0.8464407357635941
Energy: 0.7358929195450777
Energy: 0.9702341461815996
Energy: 0.8445060712135432
Energy: 0.8498486322934778
Energy: 1.0479799124935851
Energy: 0.9702341461820739
Energy: 0.8445060712130692
Energy: 0.8498486322915811
Energy: 1.0536248511777704
Energy: 0.7242741374717496
Energy: 1.1377607369190599
Energy: 0.7867897832330388
Energy: 1.0536248511777704
Energy: 0.7242741374712754
Energy: 1.1377607369190599
Energy: 1.0914136866054334
Energy: 0.8442344051586075
Energy: 0.9612957595112571
Energy: 0.86418410537995
Energy: 1.0914136866063817
Energy: 0.8442344051581332
Energy: 0.8556249519758655
Energy: 1.0534494192288666
Energy: 0.8567417552528741
Energy: 1.1885517569550272
Energy: 0.8570351542304903
Energy: 1.0534494192293407
Energy: 0.8567417552538225
Energy: 1.1885517569550272
Energy: 1.0912793862444001
Energy: 0.8645266080977771
Energy: 0.8884658013837771
Energy: 0.8441276192152045
Energy: 1.091279386243926
Energy: 0.8645266080968288
Energy: 0.8884658013842512
Energy: 1.0536952290885966
Energy: 0.7861492148635021
Energy: 1.1380967291932431
Energy: 0.7237610842600507
Energy: 1.0536952290885966
Energy: 0.7861492148639764
Energy: 1.1380967291937174
Energy: 0.9734469260362932
Energy: 1.0479660125185972
Energy: 0.9326000707044617
Energy: 0.8447562094691661
Energy: 0.9734469260367675
Energy: 1.047966012517175
Energy: 0.817917484103144
Energy: 1.053464784416506
Energy: 0.7882220648884084
Energy: 0.7361170261187755
Energy: 0.8464315106310524
Energy: 1.0534647844169802
Energy: 0.7882220648884084
Energy: 0.7361170261187755
Energy: 0.882390917550599
Energy: 0.8631193269842349
Energy: 0.7520683105024837
Energy: 0.843348769332344
Energy: 0.882390917550125
Energy: 0.8631193269818641
Energy: 0.7746633992560379
Energy: 1.0237349933002726
Energy: 0.8463470884223203
Energy: 0.7360102935146401
Energy: 0.8464141587392064
Energy: 1.0237349933002726
Energy: 0.8463470884246913
Energy: 0.7360102935141658
Energy: 0.8817883526700633
Energy: 1.058480522933117
Energy: 0.9243319129488059
Energy: 1.058704161361683
Energy: 0.8817883526700633
Energy: 1.058480522933117
Energy: 0.9553028360433563
Energy: 1.0237711807046141
Energy: 0.8464200265695326
Energy: 0.736035622392763
Energy: 0.8464750422303344
Energy: 1.0237711807036658
Energy: 0.8464200265690585
Energy: 0.7360356223922888
Energy: 0.8820277333985213
Energy: 0.8424670180824443
Energy: 0.7254203556509613
Energy: 0.8632170137010508
Energy: 0.8820277333985213
Energy: 0.8424670180800732
Energy: 0.7254203556504871
Energy: 1.0532006807614411
Energy: 0.8464407357640682
Energy: 0.735892919545552
Energy: 0.7963068105728031
Energy: 1.053200680760967
Energy: 0.8464407357640682
Energy: 0.7358929195450777
Energy: 0.9702341461754355
Energy: 0.8445060712144917
Energy: 0.8498486322930036
Energy: 1.0479799124935851
Energy: 0.9702341461763837
Energy: 0.8445060712154401
Energy: 0.8498486322911069
Energy: 1.0536248511777704
Energy: 0.7242741374712754
Energy: 1.1377607369190599
Energy: 0.7867897832320906
Energy: 1.0536248511777704
Energy: 0.7242741374722238
Energy: 1.1377607369190599
Energy: 1.091413686604959
Energy: 0.8442344051586075
Energy: 0.8556249519763398
Energy: 0.8641841053808984
Energy: 1.091413686604959
Energy: 0.8442344051581332
Energy: 0.855624951977288
Energy: 1.0534494192293407
Energy: 0.8567417552538225
Energy: 1.188551756954553
Energy: 0.8570351542304903
Energy: 1.0534494192293407
Energy: 0.8567417552542966
Energy: 1.1885517569550272
Energy: 1.091279386243926
Energy: 0.8645266080977771
Energy: 0.854285800165246
Energy: 0.8441276192152045
Energy: 1.091279386243926
Energy: 0.8645266080973029
Energy: 0.8542858001657201
Energy: 1.0536952290890707
Energy: 0.7861492148635021
Energy: 1.1380967291927688
Energy: 0.7237610842591023
Energy: 1.0536952290890707
Energy: 0.7861492148635021
Energy: 1.1380967291932431
Energy: 0.9734469260362932
Energy: 1.0479660125195458
Energy: 0.8005567372419926
Energy: 0.8447562094705887
Energy: 0.9734469260372416
Energy: 1.0479660125200199
Energy: 0.8005567372434153
Energy: 1.0534647844174543
Energy: 0.7882220648884084
Energy: 0.7361170261187755
Energy: 0.846431510630104
Energy: 1.0534647844174543
Energy: 0.7882220648884084
Energy: 0.7361170261183014
Energy: 0.8823909175510732
Energy: 0.8631193269809159
Energy: 0.7746633992579345
Energy: 0.8433487693342407
Energy: 0.8823909175515475
Energy: 0.8631193269818641
Energy: 0.774663399256512
Energy: 1.0237349933002726
Energy: 0.8463470884251654
Energy: 0.7360102935151143
Energy: 0.8464141587382581
Energy: 1.0237349933002726
Energy: 0.8463470884251654
Energy: 0.7360102935141658
Energy: 0.8817883526700633
Energy: 1.0584805229316943
Energy: 0.9553028360428822
Energy: 1.0587041613621573
Energy: 0.8817883526700633
Energy: 1.0584805229316943
Energy: 0.9553028360428822
Energy: 1.0237711807036658
Energy: 0.8464200265690585
Energy: 0.7360356223922888
Energy: 0.8464750422270152
Energy: 1.0237711807036658
Energy: 0.8464200265700067
Energy: 0.7360356223922888

minimum gb energy = 0.7237610842591023 eV
minimum distance =  2.2767378948113 Angstroms
sigma value = 21


========================================
theta = 46.82644889274107
========================================

Energy: 0.8842995966603957
Energy: 1.0708789014102753
Energy: 0.8411542259782463
Energy: 1.0717606195208935
Energy: 0.8842995966603957
Energy: 1.0708789014102753
Energy: 0.8688912486218568
Energy: 0.9138703265125846
Energy: 0.8782618021773867
Energy: 0.9288261301570067
Energy: 0.8784208244803747
Energy: 0.913870326513736
Energy: 0.8782618021768112
Energy: 0.9288261301564311
Energy: 0.8026134945476896
Energy: 0.9131419427843731
Energy: 0.7767347723260627
Energy: 0.8365507143350632
Energy: 0.802613494547114
Energy: 0.9131419427843731
Energy: 0.7767347723260627
Energy: 1.0476716225075302
Energy: 0.8779950625759996
Energy: 0.876171525013975
Energy: 0.8273522315347335
Energy: 1.0476716225075302
Energy: 0.8779950625759996
Energy: 0.876171525013975
Energy: 0.8296253597871801
Energy: 0.8216437919381662
Energy: 0.8690104087252658
Energy: 0.8940982692073245
Energy: 0.8296253597883313
Energy: 0.8216437919375904
Energy: 0.8690104087252658
Energy: 1.0510474590798669
Energy: 0.8646649577582952
Energy: 0.9079698111577574
Energy: 0.8728668233222179
Energy: 1.0510474590798669
Energy: 0.8646649577582952
Energy: 0.9079698111577574
Energy: 0.9133366801837561
Energy: 0.8217130828596871
Energy: 0.8694287513111904
Energy: 0.8549047664354035
Energy: 0.9133366801837561
Energy: 0.8217130828596871
Energy: 0.869428751310641
Energy: 0.8620648107629353
Energy: 0.9450083208232514
Energy: 0.9505191368619478
Energy: 0.8732780483118243
Energy: 0.862064810761784
Energy: 0.9450083208226758
Energy: 0.9505191368613722
Energy: 0.884852445077472
Energy: 0.871435370347321
Energy: 0.9704101258754972
Energy: 0.9303528585318803
Energy: 0.8848524450791988
Energy: 0.871435370347321
Energy: 0.9704101258749215
Energy: 0.9360074075491434
Energy: 0.8650232288872124
Energy: 0.8476304049545554
Energy: 0.8731195484852086
Energy: 0.9360074075491434
Energy: 0.8650232288872124
Energy: 0.8476304049545554
Energy: 0.8834655050821738
Energy: 0.776990903034196
Energy: 0.9078832246818234
Energy: 0.7780694862844282
Energy: 0.8834655050839006
Energy: 0.776990903034196
Energy: 0.9326543435327417
Energy: 0.8221769712087016
Energy: 0.890448401005914
Energy: 0.7774847317891251
Energy: 0.7986895106173119
Energy: 0.8221769712092774
Energy: 0.8904484010053384
Energy: 0.7774847317868225
Energy: 0.9077202271221813
Energy: 0.7772244039690759
Energy: 0.810040380039375
Energy: 0.7129630081258845
Energy: 0.9077202271233326
Energy: 0.7772244039690759
Energy: 0.8100403800387993
Energy: 0.8336310823581625
Energy: 0.8901707647157119
Energy: 0.8687598445442486
Energy: 0.8616169442518049
Energy: 0.8336310823581625
Energy: 0.8901707647145607
Energy: 0.8687598445442486
Energy: 1.003158382090533
Energy: 0.8080113577877275
Energy: 0.9359060696714722
Energy: 0.7203342401081432
Energy: 1.003158382090533
Energy: 0.8080113577871518
Energy: 0.9359060696708965
Energy: 0.8350083238095992
Energy: 0.9078890585664597
Energy: 0.854403902802879
Energy: 0.9275091291839442
Energy: 0.8350083238095992
Energy: 0.9078890585670355
Energy: 0.8544039028023033
Energy: 0.9348481207533955
Energy: 0.8119199800738134
Energy: 0.9080855010183256
Energy: 0.8788964688681281
Energy: 0.9348481207539711
Energy: 0.8119199800732377
Energy: 0.90808550101775
Energy: 0.8420295509554375
Energy: 0.9286471266855014
Energy: 0.8159758288896195
Energy: 0.8490551989180297
Energy: 0.8420295509554375
Energy: 0.9286471266860771
Energy: 0.8159758288896195
Energy: 0.886767681309722
Energy: 0.7991414079843414
Energy: 0.8967449149993002
Energy: 0.8806953814721135
Energy: 0.8867676813091462
Energy: 0.7991414079843414
Energy: 0.8967449149987246
Energy: 0.8408910699190555
Energy: 0.8214559108604674
Energy: 0.7822947498782443
Energy: 0.8215571283421084
Energy: 0.8408910699190555
Energy: 0.8214559108616186
Energy: 0.7822947498782443
Energy: 0.8867905181280219
Energy: 0.8807035567841648
Energy: 0.8965833259582359
Energy: 0.7990899087904493
Energy: 0.8867905181280219
Energy: 0.8807035567847404
Energy: 0.8965833259593872
Energy: 0.8337706034123218
Energy: 0.8491929854774328
Energy: 0.8158166350210342
Energy: 0.9286901205333943
Energy: 0.8337706034128974
Energy: 0.8491929854739791
Energy: 0.8158166350204586
Energy: 0.9348719390848846
Energy: 0.8788937531208383
Energy: 0.8546460913321237
Energy: 0.8117590855626169
Energy: 0.9348719390837334
Energy: 0.8788937531208383
Energy: 0.854646091336153
Energy: 0.8349221334619192
Energy: 0.9276361418911536
Energy: 0.8544162559801232
Energy: 0.9079552448885774
Energy: 0.8349221334619192
Energy: 0.9276361418911536
Energy: 0.8544162559801232
Energy: 1.0036758139401734
Energy: 0.719017452052726
Energy: 0.8938868903933038
Energy: 0.8079630934435235
Energy: 1.0036758139401734
Energy: 0.7190174520538773
Energy: 0.9031520116338676

minimum gb energy = 0.7129630081258845 eV
minimum distance =  2.29954950899995 Angstroms
sigma value = 113


========================================
theta = 52.659006983369785
========================================

Energy: 0.8330317255040685
Energy: 0.9945558079601355
Energy: 0.7247484252135419
Energy: 0.9191066275051619
Energy: 0.8330317255072809
Energy: 0.9945558079601355
Energy: 0.7636525909635158
Energy: 0.933315292555985
Energy: -0.7780162676780481
Energy: 1.055520888631692
Energy: 0.9053548232908635
Energy: 0.9333152925527725
Energy: -0.7773654249295616
Energy: 1.055520888631692
Energy: 0.8694995933772536
Energy: -0.9354898608913709
Energy: 0.9460949132952703
Energy: 0.8634768953452485
Energy: 0.8694995933772536
Energy: -0.8583120957260415
Energy: 0.9460949132952703
Energy: 0.8216458388173729
Energy: 0.9254423972261407
Energy: 0.8229946983766252
Energy: 0.8423260111895283
Energy: 0.8216458388173729
Energy: 0.9254423972261407
Energy: 0.8229946983766252
Energy: 0.8786170823479663
Energy: 0.8232253976135563
Energy: 0.8654854565038862
Energy: 0.7461755061491376
Energy: 0.8786170823479663
Energy: 0.8232253976135563
Energy: 0.8654854565038862
Energy: 0.7950665444191546
Energy: 0.8517634548036732
Energy: 0.9624624770867919
Energy: 0.7943095259305306
Energy: 0.7950665444191546
Energy: 0.8517634547908229
Energy: 0.9624624770900044
Energy: 0.822255396644831
Energy: 0.8240214118037044
Energy: 0.8095162903548951
Energy: 0.7849895580230228
Energy: 0.822255396644831
Energy: 0.8240214118004918
Energy: 0.8095162903548951
Energy: 0.7823361036798442
Energy: 0.7902877111439833
Energy: 1.0202849908858904
Energy: 0.7981342934687161
Energy: 0.7823361036798442
Energy: 0.790287711147196
Energy: 1.0202849908858904
Energy: 0.8162751315930197
Energy: 0.8445207847540956
Energy: 0.7710905109722569
Energy: 0.7842302102919554
Energy: 0.8162751315930197
Energy: 0.8445207847540956
Energy: 0.7710905109754693
Energy: 0.7839607024977551
Energy: 0.7864217102649046
Energy: 0.8066829496399394
Energy: 0.7909814726211333
Energy: 0.7839607024977551
Energy: 0.786421710261692
Energy: 0.806682949646306
Energy: 0.828076157137534
Energy: 0.8420289107644408
Energy: 0.7921291666825494
Energy: 0.8118680126609839
Energy: 0.828076157137534
Energy: 0.8420289107644408
Energy: 0.8486650358647376
Energy: 0.7813086747005594
Energy: 0.7819144406822697
Energy: 0.8974919945243921
Energy: 0.7827636044625985
Energy: 0.7813086747005594
Energy: 0.7819144406822697
Energy: 0.8974919945243921
Energy: 0.8241702111037147
Energy: 0.8645976235477214
Energy: 0.808626871632886
Energy: 0.8302228537858863
Energy: 0.8241702111037147
Energy: 0.8645976235477214
Energy: 0.8086268716296734
Energy: 0.7557696487475128
Energy: 0.8078117802532209
Energy: 1.0057338014890826
Energy: 0.8023063237146695
Energy: 0.7557696487443004
Energy: 0.8078117802532209
Energy: 1.0057338014890826
Energy: 0.8248588397901017
Energy: 0.8668937667119412
Energy: 0.8083162135835381
Energy: 0.8142102034293465
Energy: 0.8248588397901017
Energy: 0.8668937667119412
Energy: 0.808316213577113
Energy: 0.7556586029600576
Energy: 0.7821655520882503
Energy: 0.8660676429247737
Energy: 0.792429951700454
Energy: 0.7556586029600576
Energy: 0.7821655520882503
Energy: 0.8660676429183485
Energy: 0.7795892258789265
Energy: 0.8651746147645157
Energy: 0.8462237968279066
Energy: 0.837698742031909
Energy: 0.7795892258789265
Energy: 0.8651746147645157
Energy: 0.8375219278065744
Energy: 0.782457425208721
Energy: 0.7800282157231184
Energy: 0.7416648724802698
Energy: 0.7743484770909971
Energy: 0.782457425208721
Energy: 0.7800282157231184
Energy: 0.7416648724770573
Energy: 0.8106302262520787
Energy: 0.7998759953326016
Energy: 0.8852504757996351
Energy: 0.8774347855167389
Energy: 0.8106302262488662
Energy: 0.7998759953293889
Energy: 0.8852504757964226
Energy: 0.8269197858817323
Energy: 0.7824373807492697
Energy: 0.6986163871159592
Energy: 0.7767862337296536
Energy: 0.8269197858817323
Energy: 0.7824373807492697
Energy: 0.6986163871191134
Energy: 0.7872764159548532
Energy: 0.7885810167679884
Energy: 0.9596761790902256
Energy: 0.8846790630320206
Energy: 0.787276415958066
Energy: 0.7885810167679884
Energy: 0.9596761790902256
Energy: 0.8288213456571547
Energy: 0.7847086219375641
Energy: 0.7312421409095453
Energy: 0.7846513443578108
Energy: 0.8288213456603671
Energy: 0.7847086219375641
Energy: 0.7312421409063327
Energy: 0.7986552639514845
Energy: 0.8091305802169815
Energy: 0.7983391938802287
Energy: 0.9344359031742548
Energy: 0.7986552639514845
Energy: 0.8091305802169815
Energy: 0.8839439992086516
Energy: 0.7921829122847927
Energy: 0.8440832896559627
Energy: 0.7741989576604937
Energy: 0.7779704066401868
Energy: 0.7921829122847927
Energy: 0.8440832896559627
Energy: 0.7741989576604937
Energy: 0.8120571533958073
Energy: 0.8308274326051678
Energy: 0.8204624482839001
Energy: 1.0134384700331933
Energy: 0.8120571533958073
Energy: 0.8308274326051678
Energy: 0.8204624482806876
Energy: 0.8372131672898989
Energy: 0.8384021734521758
Energy: 0.7833264139759208
Energy: 0.7329840527449882
Energy: 0.8372131672931116
Energy: 0.8384021734521758
Energy: 0.7833264139727084
Energy: 0.889003608613621
Energy: 0.8475370338315977
Energy: 0.8560186064091765
Energy: 0.7877934160871423
Energy: 0.8890036086168336
Energy: 0.8475370338315977
Energy: 0.8560186064059638
Energy: 0.8711434069577785
Energy: 0.881389646249109
Energy: 0.8530388443373758
Energy: 0.8160473504607767
Energy: 0.8711434069577785
Energy: 0.881389646249109
Energy: 0.8530388443405884
Energy: -0.4345863568207155
Energy: 0.8480736846671909
Energy: 0.8560105845443003
Energy: 0.8525623106954128
Energy: -0.43458635805376494
Energy: 0.8480736846671909
Energy: 0.8560105845443003
Energy: 0.8693772704125174
Energy: 0.8883447546337474
Energy: 0.8147145629770454
Energy: 0.7219172266812365
Energy: 0.8693772704125174
Energy: 0.8883447546369599
Energy: 0.8147145629770454
Energy: 0.8356054311038753
Energy: 0.8618805635661227
Energy: 0.9611219969720836
Energy: 0.7187915734330136
Energy: 0.8356054311006629
Energy: 0.8618805635661227
Energy: 0.9611219969720836
Energy: 0.8549810163512631
Energy: 0.8444003392426597
Energy: 0.7615153772021673
Energy: 0.8228035696399233
Energy: 0.8549810163512631
Energy: 0.8444003392426597
Energy: 0.7615153772021673
Energy: 0.8004363814492029
Energy: 0.8186666617086705
Energy: 0.8547392956927684
Energy: 0.8719894623530947
Energy: 0.8004363814492029
Energy: 0.8186666617086705
Energy: 0.8547392956927684
Energy: 0.9101746864959994
Energy: 0.783068674328218
Energy: 0.8172629161530677
Energy: 0.844023519162602
Energy: 0.9101746864959994
Energy: 0.783068674328218
Energy: 0.8172629161530677
Energy: 0.9602862107537045
Energy: 0.7647273899994874
Energy: 0.998617230602995
Energy: 0.8730091780755985
Energy: 0.9602862107537045
Energy: 0.764727389996275
Energy: 0.998617230602995
Energy: 0.8983420380601534
Energy: 0.8389774517588467
Energy: 0.812731001236256
Energy: 0.8410349887374378
Energy: 0.8983420380601534
Energy: 0.8389774517588467
Energy: 0.812731001236256
Energy: 0.9596310541603392
Energy: 0.865560987046713
Energy: 0.863821752768279
Energy: 0.8453418112047312
Energy: 0.9596310541603392
Energy: 0.865560987046713
Energy: 0.8638217527586413
Energy: 0.8082075953447518
Energy: 0.8400245207198052
Energy: 0.7771564470013204
Energy: 0.8466014897082031
Energy: 0.8082075953447518
Energy: 0.8400245207230177
Energy: 0.7771564470013204
Energy: 0.8712734402760512
Energy: 0.8853198202648541
Energy: 0.7401700897979838
Energy: 0.9030788062035712
Energy: 0.8712734402792639
Energy: 0.8853198202616417
Energy: 0.7401700907581387
Energy: 0.8078901169139117
Energy: 0.8347121990028459
Energy: 0.7639595026817102
Energy: 0.7972140444175643
Energy: 0.8078901169139117
Energy: 0.8347121990028459
Energy: 0.7639595026817102
Energy: 0.8106798842605244
Energy: 0.843762957518092
Energy: 0.8375426150442484
Energy: 0.929492743428957
Energy: 0.8106798842605244
Energy: 0.8437629575277297
Energy: 0.8375426150410357
Energy: 0.8077919821133587
Energy: 0.8742571619774598
Energy: 0.9884948813748342
Energy: 0.8228718885945036
Energy: 0.8077919821165714
Energy: 0.8742571619774598
Energy: 0.9884948813876262
Energy: 0.7522219419951883
Energy: 0.8439153039042355
Energy: 0.7106467569282193
Energy: 0.9333201250996744
Energy: 0.7522219419951883
Energy: 0.8439153039106607
Energy: 0.7106467569346445
Energy: 0.8043785134447529
Energy: 0.8727991643070233
Energy: 0.9588721132940018
Energy: 0.8389272059113947
Energy: 0.8043785134479655
Energy: 0.8727991643038108
Energy: 0.9588721132940018
Energy: 0.7866508056778042
Energy: 0.8443150096152588
Energy: 0.810763111155439
Energy: 0.9215894422412563
Energy: 0.7866508056778042
Energy: 0.8443150096152588
Energy: 0.810763111155439

minimum gb energy = -0.9354898608913709 eV
minimum distance =  2.22354139906963 Angstroms
sigma value = 365


========================================
theta = 59.99999999999999
========================================

Energy: 0.7790721433739511
Energy: 0.2999069355669283
Energy: 0.9962224316427739
Energy: 0.2999069355676526
Energy: 0.7790721433739511
Energy: 0.29990693556620396
Energy: 0.39196342199895035
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.7390315001049296
Energy: 0.2999069355669283
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.3917694794946631
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.3103671437655683
Energy: 0.2999069355676526
Energy: 0.7790721433746755
Energy: 0.2999069355676526
Energy: 0.622795645451942
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.6603391817019741
Energy: 0.2999069355676526
Energy: 0.7790721433739511
Energy: 0.2999069355669283
Energy: 0.3917201550999753
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.967332871708495
Energy: 0.2999069355676526
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.391783846925971
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.6229597592632569
Energy: 0.2999069355669283
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.6230311523493542
Energy: 0.7790721433739511
Energy: 0.29990693556620396
Energy: 0.666741167302012
Energy: 0.2999069355669283
Energy: 0.7790721433739511
Energy: 0.2999069355669283
Energy: 0.39188974410704525
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.6450450320772061
Energy: 0.2999069355676526
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.3918816873647013
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.6692773392061913
Energy: 0.2999069355669283
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.6226785069458286
Energy: 0.7790721433739511
Energy: 0.2999069355676526
Energy: 0.6229115182111311
Energy: 0.2999069355676526
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.39230636737811814
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.6603392383250026
Energy: 0.29990693556620396
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.39182663093154363
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.6228609088908639
Energy: 0.2999069355669283
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.6229373047375225
Energy: 0.7790721433746755
Energy: 0.2999069355676526
Energy: 0.39181458427419097
Energy: 0.2999069355669283
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.3917799527247388
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.3918238987444694
Energy: 0.2999069355676526
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.39181523631616777
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.3916859042814024
Energy: 0.2999069355669283
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.3918636572314523
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.39167360523095157
Energy: 0.29990693556620396
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.39168054663734664
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.3922928031331672
Energy: 0.2999069355676526
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.3917893375080828
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.3917952580773938
Energy: 0.2999069355669283
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.39166364558002864
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.3919115134303091
Energy: 0.2999069355669283
Energy: 0.7790721433746755
Energy: 0.29990693556620396
Energy: 0.39184585444102865
Energy: 0.7790721433746755
Energy: 0.2999069355669283
Energy: 0.3918634021747736
Energy: 0.2999069355669283
Energy: 0.7790721433753999
Energy: 0.2999069355669283
Energy: 0.3918497839609915

minimum gb energy = 0.29990693556620396 eV
minimum distance =  2.42159051591078 Angstroms
sigma value = 23