Model name: model_name=Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000
a1: a1=[1, -1, 0]
a2: a2=[1, 1, -2]
a3: a3=[1, 1, 1]
Species: species=Fe
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=2.8296494334936138
cohesive_energy=4.3759129323723
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: 0.01690451981317425
Energy: 0.6782647501305267
Energy: 0.01690451981317425
Energy: 0.6782647501305267
Energy: 0.01690451981317425
Energy: 0.6782647501305267
Energy: 0.01690451981317425
Energy: 0.017702521625512686
Energy: 0.6787690058875004
Energy: 0.017702521625512686
Energy: 0.6787690058879186
Energy: 0.017702521625094766
Energy: 0.6787690058875004
Energy: 0.017702521625512686
Energy: 0.01727052259660916
Energy: 0.6309513209240862
Energy: 0.01727052259660916
Energy: 0.6309513209240862
Energy: 1.674433429173849
Energy: 0.630951320924481
Energy: 1.3271756083196062
Energy: 0.017702521625512686
Energy: 0.6787690058875004
Energy: 0.017702521625512686
Energy: 0.6787690058879186
Energy: 0.017702521625512686
Energy: 0.6787690058875004
Energy: 0.017702521625512686
Energy: 0.01690451981317425
Energy: 0.6782647501301087
Energy: 0.01690451981317425
Energy: 0.6782647501301087
Energy: 0.01690451981317425
Energy: 0.6782647501301087
Energy: 0.01690451981317425
Energy: 0.017702521625094766
Energy: 0.6787690058875004
Energy: 0.017702521625512686
Energy: 0.6787690058879186
Energy: 0.017702521625512686
Energy: 0.6787690058875004
Energy: 0.017702521625512686

minimum gb energy = 0.01690451981317425 eV
minimum distance =  2.44693541563545 Angstroms
sigma value = 5


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

Energy: 1.6411484092238011
Energy: 1.5975791431226785
Energy: 1.6411484092238011
Energy: 1.5975791431226785
Energy: 1.6411484092238011
Energy: 1.5975791431226785
Energy: 1.6411484092233017
Energy: 1.5381681621450036
Energy: 1.5224213309940033
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Energy: 1.538168162144005
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Energy: 1.540126075530102
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Energy: 1.5401260755306014
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Energy: 1.5059160696287897
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Energy: 1.4968229721254505
Energy: 1.5311753591599642
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Energy: 1.5311753591589656
Energy: 1.4968229721239528
Energy: 1.531175359159465
Energy: 1.5245740124904037
Energy: 1.5687295633913394
Energy: 1.5245740124909029
Energy: 1.5687295633913394
Energy: 1.5245740124919014
Energy: 1.5687295633913394
Energy: 1.5245740124929
Energy: 1.5102579079717775
Energy: 1.524949636439068
Energy: 1.5102579079707792
Energy: 1.524949636439068
Energy: 1.5102579079712783
Energy: 1.524949636439068
Energy: 1.5102579079712783
Energy: 1.4734195609214877
Energy: 1.5333208148082857
Energy: 1.4734195609214877
Energy: 1.5333208148082857
Energy: 1.4734195609214877
Energy: 1.5333208148082857
Energy: 1.4734195609214877
Energy: 1.4632406242479177
Energy: 1.5280282040626516
Energy: 1.4632406242484168
Energy: 1.5280282040621525
Energy: 1.4632406242484168
Energy: 1.5280282040626516
Energy: 1.4632406242484168
Energy: 1.5096083633166575
Energy: 1.5277710513994422
Energy: 1.5096083633166575
Energy: 1.5277710513984437
Energy: 1.5096083633166575
Energy: 1.527771051398943
Energy: 1.5096083633166575

minimum gb energy = 1.4392496263063594 eV
minimum distance =  2.2504308324268 Angstroms
sigma value = 401


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

Energy: 1.7396443303418787
Energy: 1.5936443963332962
Energy: 1.7396443303424454
Energy: 1.5936443963332962
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Energy: 1.5666753867307803
Energy: 1.6742749236043877
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Energy: 1.5666753867319136
Energy: 1.6742749236043877
Energy: 1.5666753867319136
Energy: 1.5938774713298827
Energy: 1.7553271710257399
Energy: 1.593877471329316
Energy: 1.7553271710251728
Energy: 1.593877471329316
Energy: 1.7553271710251728
Energy: 1.593877471329316
Energy: 1.5626899257851945
Energy: 1.5908606220361936
Energy: 1.5626899257840612
Energy: 1.5908606220361936
Energy: 1.5626899257840612
Energy: 1.5908606220361936
Energy: 1.5626899257840612
Energy: 1.5715036566311391
Energy: 1.5981511865815943
Energy: 1.5715036566322724
Energy: 1.598151186582161
Energy: 1.571503656631706
Energy: 1.5981511865815943
Energy: 1.5715036566322724
Energy: 1.5270202674729745
Energy: 1.5107124943315964
Energy: 1.5270202674735414
Energy: 1.5107124943310295
Energy: 1.5270202674735414
Energy: 1.5107124943315964
Energy: 1.5270202674735414
Energy: 1.5694055047690043
Energy: 1.5306107275767904
Energy: 1.5694055047695707
Energy: 1.5306107275762237
Energy: 1.5694055047701376
Energy: 1.5306107275767904
Energy: 1.5694055047695707
Energy: 1.7396443303418787
Energy: 1.5936443963327296
Energy: 1.7396443303418787
Energy: 1.5936443963327296
Energy: 1.7396443303413118
Energy: 1.5936443963327296
Energy: 1.7396443303418787
Energy: 1.5323356305689462
Energy: 1.5960988674313694
Energy: 1.5323356305666793
Energy: 1.5960988674313694
Energy: 1.5323356305661129
Energy: 1.5960988674308025
Energy: 1.5323356305666793

minimum gb energy = 1.4679257814023778 eV
minimum distance =  2.22336641790684 Angstroms
sigma value = 311


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

Energy: 1.5372119952638006
Energy: 1.5688046062736036
Energy: 1.5372119952638006
Energy: 1.5688046062729493
Energy: 1.5372119952638006
Energy: 1.5688046062736036
Energy: 1.5372119952638006
Energy: 1.4952580996101563
Energy: 1.4125165910033906
Energy: 1.4952580996101563
Energy: 1.412516591004045
Energy: 1.4952580996101563
Energy: 1.4125165910033906
Energy: 1.4952580996101563
Energy: 1.421403158600601
Energy: 1.4671325842071838
Energy: 1.421403158600601
Energy: 1.4671325842071838
Energy: 1.421403158600601
Energy: 1.4671325842071838
Energy: 1.421403158600601
Energy: 1.5102599003285355
Energy: 1.611833022843985
Energy: 1.5102599003285355
Energy: 1.611833022843985
Energy: 1.5102599003285355
Energy: 1.611833022843985
Energy: 1.5102599003285355
Energy: 1.6648421923464132
Energy: 1.5818626682123362
Energy: 1.6648421923470675
Energy: 1.5818626682129906
Energy: 1.6648421923464132
Energy: 1.5818626682129906
Energy: 1.6648421923470675
Energy: 1.5711516770163072
Energy: 1.6780927621163741
Energy: 1.5711516770163072
Energy: 1.6780927621163741
Energy: 1.5711516770169616
Energy: 1.6780927621157198
Energy: 1.5711516770163072
Energy: 1.5189647210039265
Energy: 1.6763825811640074
Energy: 1.5189647210039265
Energy: 1.6763825811633528
Energy: 1.5189647210039265
Energy: 1.6763825811620445
Energy: 1.5189647210039265
Energy: 1.6639300946581432
Energy: 1.56441937935625
Energy: 1.6639300946581432
Energy: 1.56441937935625
Energy: 1.6639300946581432
Energy: 1.5644193793555956
Energy: 1.6639300946581432
Energy: 1.6157167414290903
Energy: 1.5684121201664216
Energy: 1.6157167414290903
Energy: 1.5684121201664216
Energy: 1.6157167414290903
Energy: 1.568412120167076
Energy: 1.6157167414290903
Energy: 1.4155707386922707
Energy: 1.542644120005325
Energy: 1.4155707386916163
Energy: 1.542644120005979
Energy: 1.4155707386916163
Energy: 1.542644120005325
Energy: 1.4155707386916163
Energy: 1.4425144170958006
Energy: 1.555236079936664
Energy: 1.4425144170958006
Energy: 1.555236079936664
Energy: 1.442514417096455
Energy: 1.5552360799360097
Energy: 1.442514417096455
Energy: 1.6113270642737563
Energy: 1.6424899946195575
Energy: 1.6113270642737563
Energy: 1.6424899946195575
Energy: 1.6113270642737563
Energy: 1.6424899946195575
Energy: 1.6113270642737563
Energy: 1.5855278500531285
Energy: 1.6001056309087793
Energy: 1.5855278500531285
Energy: 1.6001056309087793
Energy: 1.585527850052474
Energy: 1.6001056309087793
Energy: 1.585527850052474
Energy: 1.5123875667365598
Energy: 1.5592699981515512
Energy: 1.5123875667359055
Energy: 1.5592699981522056
Energy: 1.5123875667365598
Energy: 1.5592699981515512
Energy: 1.5123875667359055
Energy: 1.576931317790708
Energy: 1.591149365174302
Energy: 1.5769313177913624
Energy: 1.5911493651736477
Energy: 1.576931317790708
Energy: 1.591149365174302
Energy: 1.5769313177913624
Energy: 1.5423537207272915
Energy: 1.6211283503089073
Energy: 1.5423537207272915
Energy: 1.6211283503089073
Energy: 1.5423537207272915
Energy: 1.6211283503089073
Energy: 1.5423537207272915
Energy: 1.504576571237883
Energy: 1.4891068544678603
Energy: 1.504576571237883
Energy: 1.4891068544678603
Energy: 1.5045765712372285
Energy: 1.4891068544678603
Energy: 1.5045765712372285
Energy: 1.4257278395204933
Energy: 1.4135879511923257
Energy: 1.4257278395204933
Energy: 1.41358795119298
Energy: 1.425727839519839
Energy: 1.41358795119298
Energy: 1.4257278395204933
Energy: 1.7031171294529812
Energy: 1.6737277797659342
Energy: 1.7031171294529812
Energy: 1.6737277797659342
Energy: 1.7031171294529812
Energy: 1.6737277797659342
Energy: 1.7031171294529812
Energy: 1.5951924633709715
Energy: 1.6600017371845945
Energy: 1.5951924633709715
Energy: 1.6600017371845945
Energy: 1.5951924633709715
Energy: 1.6600017371845945
Energy: 1.5951924633709715
Energy: 1.537793802058588
Energy: 1.5209453192754765
Energy: 1.537793802058588
Energy: 1.5209453192748221
Energy: 1.5377938020579336
Energy: 1.5209453192754765
Energy: 1.5377938020579336
Energy: 1.5616266231869702
Energy: 1.6149501611808648
Energy: 1.5616266231869702
Energy: 1.6149501611808648
Energy: 1.5616266231869702
Energy: 1.614950161181519
Energy: 1.5616266231869702
Energy: 1.6412103525389419
Energy: 1.5668970796312416
Energy: 1.6412103525389419
Energy: 1.566897079631896
Energy: 1.6412103525389419
Energy: 1.5668970796312416
Energy: 1.6412103525389419
Energy: 1.6223314109137836
Energy: 1.5963039993233064
Energy: 1.6223314109137836
Energy: 1.596303999322652
Energy: 1.6223314109137836
Energy: 1.596303999322652
Energy: 1.622331410914438
Energy: 1.4100239323317358
Energy: 1.4666522143456036
Energy: 1.4100239323317358
Energy: 1.4666522143456036
Energy: 1.4100239323317358
Energy: 1.4666522143456036
Energy: 1.4100239323323902
Energy: 1.5597446974607316
Energy: 1.5793680112282684
Energy: 1.5597446974607316
Energy: 1.5793680112282684
Energy: 1.5597446974607316
Energy: 1.5793680112282684
Energy: 1.5597446974607316
Energy: 1.6472502890046845
Energy: 1.5819417203610897
Energy: 1.6472502890046845
Energy: 1.5819417203610897
Energy: 1.6472502890046845
Energy: 1.5819417203610897
Energy: 1.6472502890046845
Energy: 1.6474629596774502
Energy: 1.6364012567980144
Energy: 1.6474629596774502
Energy: 1.6364012567986688
Energy: 1.6474629596774502
Energy: 1.6364012567986688
Energy: 1.6474629596774502
Energy: 1.5215045804043086
Energy: 1.5233578663011866
Energy: 1.521504580404963
Energy: 1.5233578663011866
Energy: 1.521504580404963
Energy: 1.5233578663011866
Energy: 1.521504580404963
Energy: 1.586098164700303
Energy: 1.5029348679456718
Energy: 1.5860981647009573
Energy: 1.5029348679456718
Energy: 1.5860981647009573
Energy: 1.5029348679450174
Energy: 1.5860981647009573
Energy: 1.5637637260719417
Energy: 1.5681111943250416
Energy: 1.5637637260719417
Energy: 1.568111194325696
Energy: 1.5637637260719417
Energy: 1.5681111943250416
Energy: 1.5637637260719417
Energy: 1.4094345760258011
Energy: 1.5764959939236876
Energy: 1.4094345760251468
Energy: 1.5764959939230332
Energy: 1.4094345760258011
Energy: 1.5764959939230332
Energy: 1.4094345760251468
Energy: 1.4363029940498597
Energy: 1.4095032895520714
Energy: 1.4363029940498597
Energy: 1.4095032895520714
Energy: 1.4363029940498597
Energy: 1.409503289551417
Energy: 1.4363029940498597
Energy: 1.6529670724658059
Energy: 1.6716986084122567
Energy: 1.6529670724658059
Energy: 1.6716986084122567
Energy: 1.6529670724658059
Energy: 1.6716986084122567
Energy: 1.6529670724651515
Energy: 1.568409129015745
Energy: 1.5915214416223253
Energy: 1.568409129015745
Energy: 1.5915214416223253
Energy: 1.5684091290150906
Energy: 1.5915214416223253
Energy: 1.568409129015745
Energy: 1.5122512172505267
Energy: 1.560311347861648
Energy: 1.5122512172505267
Energy: 1.560311347861648
Energy: 1.5122512172505267
Energy: 1.560311347861648
Energy: 1.5122512172505267

minimum gb energy = 1.4094345760251468 eV
minimum distance =  2.21283958772645 Angstroms
sigma value = 39


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

Energy: 1.4730559788146433
Energy: 1.5924309888513348
Energy: 1.4730559788146433
Energy: 1.5924309888513348
Energy: 1.4730559788146433
Energy: 1.5924309888513348
Energy: 1.4730559788146433
Energy: 1.562767437529708
Energy: 1.4020480880248751
Energy: 1.562767437529708
Energy: 1.4020480880241029
Energy: 1.562767437529708
Energy: 1.4020480880248751
Energy: 1.562767437529708
Energy: 1.5145821430147282
Energy: 1.3985699186234495
Energy: 1.5145821430147282
Energy: 1.3985699186234495
Energy: 1.5145821430155004
Energy: 1.3985699186234495
Energy: 1.5145821430147282
Energy: 1.6145367319263655
Energy: 1.4003098204844135
Energy: 1.6145367319263655
Energy: 1.4003098204836413
Energy: 1.6145367319271375
Energy: 1.4003098204844135
Energy: 1.6145367319271375
Energy: 1.5188577197915634
Energy: 1.3994569077623256
Energy: 1.5188577197923359
Energy: 1.3994569077623256
Energy: 1.5188577197923359
Energy: 1.3994569077623256
Energy: 1.5188577197923359
Energy: 1.525175400083923
Energy: 1.4692910962720283
Energy: 1.525175400083923
Energy: 1.469291096271256
Energy: 1.525175400083923
Energy: 1.469291096271256
Energy: 1.5251754000846953
Energy: 1.5251407436897675
Energy: 1.4741341948967766
Energy: 1.5251407436897675
Energy: 1.4741341948967766
Energy: 1.5251407436897675
Energy: 1.4741341948967766
Energy: 1.5251407436889952
Energy: 1.5505249359335447
Energy: 1.484480307912679
Energy: 1.5505249359335447
Energy: 1.484480307912679
Energy: 1.5505249359335447
Energy: 1.4844803079134512
Energy: 1.550524935934317
Energy: 1.5688601473422856
Energy: 1.484530332412701
Energy: 1.5688601473422856
Energy: 1.484530332412701
Energy: 1.5688601473422856
Energy: 1.484530332412701
Energy: 1.5688601473422856
Energy: 1.4742306601199173
Energy: 1.5935339498483656
Energy: 1.4742306601199173
Energy: 1.5935339498475931
Energy: 1.4742306601199173
Energy: 1.5935339498475931
Energy: 1.4742306601199173
Energy: 1.5249903804807283
Energy: 1.495796347709974
Energy: 1.5249903804807283
Energy: 1.495796347709974
Energy: 1.5249903804807283
Energy: 1.495796347709974
Energy: 1.5249903804815006
Energy: 1.5171641478889029
Energy: 1.399686506677194
Energy: 1.5171641478889029
Energy: 1.399686506677194
Energy: 1.5171641478889029
Energy: 1.399686506677194
Energy: 1.5171641478889029
Energy: 1.4022481466781034
Energy: 1.451400836436134
Energy: 1.402248146820898
Energy: 1.451400836436134
Energy: 1.402248146817037
Energy: 1.451400836436134
Energy: 1.4022481469050376
Energy: 1.4741386319255556
Energy: 1.399198053214937
Energy: 1.4741386319247833
Energy: 1.399198053214937
Energy: 1.4741386319247833
Energy: 1.399198053214937
Energy: 1.4741386319255556
Energy: 1.4312125507511197
Energy: 1.5477402443363093
Energy: 1.4312125507511197
Energy: 1.5477402443363093
Energy: 1.4312125507503475
Energy: 1.5477402443363093
Energy: 1.4312125507495752
Energy: 1.474222854554891
Energy: 1.47002084429234
Energy: 1.4742228545541187
Energy: 1.47002084429234
Energy: 1.474222854554891
Energy: 1.4700208442915674
Energy: 1.474222854554891
Energy: 1.6140661848276425
Energy: 1.514073409559472
Energy: 1.6140661848276425
Energy: 1.514073409559472
Energy: 1.6140661848276425
Energy: 1.5140734095586998
Energy: 1.6140661848276425
Energy: 1.5506821677113325
Energy: 1.4840591992893122
Energy: 1.5506821677113325
Energy: 1.4840591992885401
Energy: 1.5506821677113325
Energy: 1.4840591992885401
Energy: 1.5506821677113325
Energy: 1.5620521639640295
Energy: 1.4740803789319836
Energy: 1.5620521639640295
Energy: 1.4740803789319836
Energy: 1.5620521639632576
Energy: 1.4740803789312111
Energy: 1.5620521639632576
Energy: 1.4742747223444008
Energy: 1.5903346905908473
Energy: 1.4742747223451727
Energy: 1.590334690590075
Energy: 1.4742747223451727
Energy: 1.590334690590075
Energy: 1.4742747223451727
Energy: 1.545829732137112
Energy: 1.401491351818941
Energy: 1.5458297321363395
Energy: 1.401491351818941
Energy: 1.5458297321363395
Energy: 1.401491351818941
Energy: 1.545829732137112
Energy: 1.5169483215556478
Energy: 1.3998999115789714
Energy: 1.5169483215556478
Energy: 1.3998999115789714
Energy: 1.5169483215564201
Energy: 1.3998999115789714
Energy: 1.5169483215564201
Energy: 1.5689369971279385
Energy: 1.3990173330402094
Energy: 1.5689369971279385
Energy: 1.3990173330402094
Energy: 1.5689369971279385
Energy: 1.3990173330402094
Energy: 1.5689369971279385
Energy: 1.5191691246298935
Energy: 1.3993165099534288
Energy: 1.5191691246298935
Energy: 1.3993165099534288
Energy: 1.5191691246298935
Energy: 1.3993165099534288
Energy: 1.5191691246298935
Energy: 1.5428071303110806
Energy: 1.4696972570124622
Energy: 1.5428071303103084
Energy: 1.4696972570132345
Energy: 1.5428071303110806
Energy: 1.4696972570132345
Energy: 1.5428071303103084
Energy: 1.562806437076301
Energy: 1.4696420109588944
Energy: 1.562806437076301
Energy: 1.4696420109596666
Energy: 1.5628064370755286
Energy: 1.4696420109588944
Energy: 1.562806437076301
Energy: 1.5887230241688934
Energy: 1.4829032330879297
Energy: 1.5887230241688934
Energy: 1.4829032330879297
Energy: 1.5887230241688934
Energy: 1.4829032330879297
Energy: 1.5887230241696657
Energy: 1.562586917067258
Energy: 1.514954829604268
Energy: 1.562586917067258
Energy: 1.5149548296050406
Energy: 1.5625869170664861
Energy: 1.514954829604268
Energy: 1.5625869170664861
Energy: 1.4730559788146433
Energy: 1.592430988852107
Energy: 1.4730559788146433
Energy: 1.5924309888513348
Energy: 1.4730559788146433
Energy: 1.5924309888513348
Energy: 1.4730559788146433
Energy: 1.5627674375304803
Energy: 1.4020480880241029
Energy: 1.562767437529708
Energy: 1.4020480880248751
Energy: 1.5627674375304803
Energy: 1.4020480880241029
Energy: 1.562767437529708

minimum gb energy = 1.3985699186234495 eV
minimum distance =  2.23143796611018 Angstroms
sigma value = 21


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

Energy: 1.5121320021948856
Energy: 1.5757584747528248
Energy: 1.5121320021948856
Energy: 1.5757584747528248
Energy: 1.5121320021948856
Energy: 1.5757584747528248
Energy: 1.5121320021948856
Energy: 1.3634016150742432
Energy: 1.3452609351748348
Energy: 1.3634016150742432
Energy: 1.3452609351748348
Energy: 1.3634016150742432
Energy: 1.345260935175772
Energy: 1.3634016150733057
Energy: 1.3642515512345856
Energy: 1.4568221665189323
Energy: 1.3642515512345856
Energy: 1.4568221665189323
Energy: 1.3642515512345856
Energy: 1.4568221665189323
Energy: 1.3642515512345856
Energy: 1.3375943147146785
Energy: 1.3444982080030388
Energy: 1.3375943147146785
Energy: 1.3444982080030388
Energy: 1.3375943147146785
Energy: 1.3444982080030388
Energy: 1.3375943147146785
Energy: 1.3634760350275132
Energy: 1.3474799196179514
Energy: 1.3634760350275132
Energy: 1.3474799196179514
Energy: 1.3634760350275132
Energy: 1.3474799196179514
Energy: 1.3634760350275132
Energy: 1.292540716038666
Energy: 1.3796430210657666
Energy: 1.292540716038666
Energy: 1.3796430210657666
Energy: 1.292540716038666
Energy: 1.3796430210657666
Energy: 1.292540716038666
Energy: 1.292145912230633
Energy: 1.4076138156538378
Energy: 1.292145912230633
Energy: 1.4076138156538378
Energy: 1.292145912230633
Energy: 1.4076138156538378
Energy: 1.292145912230633
Energy: 1.363417898760966
Energy: 1.3109986066855603
Energy: 1.3634178987600283
Energy: 1.3109986066855603
Energy: 1.363417898760966
Energy: 1.3109986066855603
Energy: 1.3634178987600283
Energy: 1.4644337612714384
Energy: 1.311391440546384
Energy: 1.4644337612714384
Energy: 1.311391440546384
Energy: 1.4644337612714384
Energy: 1.3113914405473217
Energy: 1.4644337612714384
Energy: 1.3258612723139902
Energy: 1.410483410551636
Energy: 1.3258612723139902
Energy: 1.4104834105525734
Energy: 1.3258612723139902
Energy: 1.4104834105525734
Energy: 1.3258612723139902
Energy: 1.2972696662968641
Energy: 1.310853613783501
Energy: 1.2972696662968641
Energy: 1.310853613783501
Energy: 1.2972696662978016
Energy: 1.310853613783501
Energy: 1.2972696662968641
Energy: 1.3628269068356107
Energy: 1.3884642768716744
Energy: 1.3628269068356107
Energy: 1.3884642768716744
Energy: 1.3628269068356107
Energy: 1.388464276872612
Energy: 1.3628269068356107
Energy: 1.4097199206524464
Energy: 1.313902218023136
Energy: 1.4097199206524464
Energy: 1.313902218023136
Energy: 1.4097199206524464
Energy: 1.313902218023136
Energy: 1.4097199206524464
Energy: 1.46902690483356
Energy: 1.465073829396881
Energy: 1.46902690483356
Energy: 1.465073829396881
Energy: 1.46902690483356
Energy: 1.4650738293978185
Energy: 1.46902690483356
Energy: 1.378379862183006
Energy: 1.3109387317296395
Energy: 1.378379862183006
Energy: 1.3109387317296395
Energy: 1.378379862183006
Energy: 1.3109387317296395
Energy: 1.378379862183006
Energy: 1.4941837578570956
Energy: 1.5060759887108843
Energy: 1.4941837578570956
Energy: 1.5060759887108843
Energy: 1.4941837578570956
Energy: 1.5060759887108843
Energy: 1.4941837578570956
Energy: 1.3629547588883917
Energy: 1.310907548589793
Energy: 1.3629547588883917
Energy: 1.310907548589793
Energy: 1.3629547588883917
Energy: 1.310907548589793
Energy: 1.3629547588883917
Energy: 1.3638582805951887
Energy: 1.4648207140441218
Energy: 1.3638582805951887
Energy: 1.4648207140431844
Energy: 1.3638582805951887
Energy: 1.4648207140431844
Energy: 1.3638582805951887
Energy: 1.3422040483345157
Energy: 1.3108983476496678
Energy: 1.342204048335432
Energy: 1.310898347650605
Energy: 1.342204048335432
Energy: 1.3108983476496678
Energy: 1.3422040483345157
Energy: 1.36325089058593
Energy: 1.347177119024605
Energy: 1.36325089058593
Energy: 1.3471771190255426
Energy: 1.36325089058593
Energy: 1.3471771190255426
Energy: 1.36325089058593
Energy: 1.2925445374297724
Energy: 1.4687453885902095
Energy: 1.2925445374297724
Energy: 1.4687453885902095
Energy: 1.292544537428835
Energy: 1.4687453885902095
Energy: 1.292544537428835
Energy: 1.2999055732981815
Energy: 1.4071686875836786
Energy: 1.2999055732981815
Energy: 1.407168687584616
Energy: 1.2999055732981815
Energy: 1.4071686875836786
Energy: 1.2999055732981815
Energy: 1.2925549972081316
Energy: 1.3107689560919464
Energy: 1.2925549972081316
Energy: 1.3107689560919464
Energy: 1.2925549972081316
Energy: 1.3107689560919464
Energy: 1.2925549972081316
Energy: 1.2920256386398916
Energy: 1.3472931076947179
Energy: 1.292025638640829
Energy: 1.3472931076947179
Energy: 1.2920256386398916
Energy: 1.3472931076937804
Energy: 1.2920256386417666
Energy: 1.3251129801961883
Energy: 1.3938582194555595
Energy: 1.3251129801961883
Energy: 1.3938582194555595
Energy: 1.3251129801971258
Energy: 1.393858219454622
Energy: 1.3251129801961883

minimum gb energy = 1.2920256386398916 eV
minimum distance =  2.21979084521279 Angstroms
sigma value = 113


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

Energy: 1.2747496527078168
Energy: 1.5547059408951074
Energy: 1.2747496527130489
Energy: 1.5547059408584833
Energy: 1.2747496527078168
Energy: 1.5547059407638317
Energy: 1.2747496527078168
Energy: 1.2335905666721358
Energy: 1.2604712063099348
Energy: 1.2335905666721358
Energy: 1.2604712063094117
Energy: 1.2335905666731821
Energy: 1.2604712063099348
Energy: 1.2335905666731821
Energy: 1.3203244318149687
Energy: 1.2804811609197762
Energy: 1.3203244318154919
Energy: 1.2804811609202997
Energy: 1.3203244318149687
Energy: 1.2804811609197762
Energy: 1.3203244318149687
Energy: 1.2486488292967968
Energy: 1.2299278738596866
Energy: 1.2486488292967968
Energy: 1.2299278738596866
Energy: 1.248648829297843
Energy: 1.2299278738596866
Energy: 1.248648829297843
Energy: 1.2649767374801417
Energy: 1.2840012364461844
Energy: 1.2649767374796186
Energy: 1.2840012364451376
Energy: 1.2649767374796186
Energy: 1.2840012364461844
Energy: 1.2649767374806649
Energy: 1.211115458764424
Energy: 1.2319040476979208
Energy: 1.2111154587654704
Energy: 1.2319040476942582
Energy: 1.211115458764424
Energy: 1.231904047693212
Energy: 1.211115458764947
Energy: 1.2344981554439667
Energy: 1.2008216365290099
Energy: 1.2344981554450132
Energy: 1.2008216365300566
Energy: 1.2344981554434435
Energy: 1.2008216365279636
Energy: 1.2344981554423973
Energy: 1.2796592223344059
Energy: 1.2037997725506762
Energy: 1.2796592223344059
Energy: 1.203799772550153
Energy: 1.2796592223349292
Energy: 1.2037997725506762
Energy: 1.2796592223344059
Energy: 1.2148507777167707
Energy: 1.2452889139342262
Energy: 1.2148507777157243
Energy: 1.2452889139347494
Energy: 1.2148507777162474
Energy: 1.2452889139337031
Energy: 1.2148507777167707
Energy: 1.178661982712442
Energy: 1.2018903075511134
Energy: 1.1786619827134408
Energy: 1.2018903075516365
Energy: 1.1786619827129177
Energy: 1.2018903075516365
Energy: 1.1786619827134408
Energy: 1.2072687246638605
Energy: 1.2040924235970432
Energy: 1.2072687246633371
Energy: 1.2040924235975663
Energy: 1.2072687246638605
Energy: 1.2040924235980894
Energy: 1.2072687246633371
Energy: 1.2562961304320492
Energy: 1.182012619171625
Energy: 1.2562961304315257
Energy: 1.182012619171625
Energy: 1.2562961304325724
Energy: 1.1820126191711016
Energy: 1.2562961304325724
Energy: 1.1542257820636146
Energy: 1.3362320222592534
Energy: 1.1542257820636146
Energy: 1.336232022257684
Energy: 1.154225782062568
Energy: 1.3362320222582071
Energy: 1.154225782062045
Energy: 1.1767034111113168
Energy: 1.2144587033003755
Energy: 1.1767034111107935
Energy: 1.2144587033003755
Energy: 1.1767034111113168
Energy: 1.2144587033003755
Energy: 1.1767034111113168
Energy: 1.1951470571894438
Energy: 1.2494510687708869
Energy: 1.1951470571894438
Energy: 1.2494510687708869
Energy: 1.195147057188921
Energy: 1.2494510687698406
Energy: 1.195147057188921
Energy: 1.1815440663983616
Energy: 1.2995790504510745
Energy: 1.1815440663983616
Energy: 1.2995790504495048
Energy: 1.1815440663978385
Energy: 1.2995790504526443
Energy: 1.1815440663978385
Energy: 1.1087020510330114
Energy: 1.1754690097691798
Energy: 1.1087020510330114
Energy: 1.1754690097691798
Energy: 1.1087020510330114
Energy: 1.1754690097686566
Energy: 1.1087020510330114
Energy: 1.1726603092419907
Energy: 1.1647622613366186
Energy: 1.172660309244036
Energy: 1.1647622613360953
Energy: 1.172660309244036
Energy: 1.1647622613360953
Energy: 1.172660309244036
Energy: 1.226491206090406
Energy: 1.1175850151418512
Energy: 1.226491206090406
Energy: 1.1175850151418512
Energy: 1.226491206090406
Energy: 1.117585015141328
Energy: 1.226491206090406
Energy: 1.1730255503050004
Energy: 1.1767458073482358
Energy: 1.1730255503050004
Energy: 1.1767458073482358
Energy: 1.1730255503055238
Energy: 1.1767458073477124
Energy: 1.1730255503050004
Energy: 1.1380126037567595
Energy: 1.1295944470286776
Energy: 1.138012603755713
Energy: 1.1295944470292008
Energy: 1.1380126037567595
Energy: 1.1295944470292008
Energy: 1.138012603755713
Energy: 1.2044799530673533
Energy: 1.1610725616084479
Energy: 1.2044799530673533
Energy: 1.1610725616079245
Energy: 1.2044799530668302
Energy: 1.1610725616079245
Energy: 1.2044799530668302
Energy: 1.176910863344549
Energy: 1.1604460493231479
Energy: 1.176910863344549
Energy: 1.1604460493226247
Energy: 1.176910863344026
Energy: 1.1604460493226247
Energy: 1.176910863344026
Energy: 1.1852791990134746
Energy: 1.2218105378412116
Energy: 1.1852791990139977
Energy: 1.2218105378385957
Energy: 1.1852791990139977
Energy: 1.2218105378391189
Energy: 1.1852791990134746
Energy: 1.171574780592574
Energy: 1.1795145588945117
Energy: 1.1715747805993282
Energy: 1.1795145588950349
Energy: 1.1715747805956656
Energy: 1.1795145588939886
Energy: 1.1715747805977585
Energy: 1.2632387402588101
Energy: 1.1853090250308724
Energy: 1.2632387402593332
Energy: 1.1853090250303493
Energy: 1.2632387402593332
Energy: 1.1853090250308724
Energy: 1.2632387402593332
Energy: 1.245470220783773
Energy: 1.189494501648969
Energy: 1.245470220784296
Energy: 1.189494501647923
Energy: 1.2454702207832498
Energy: 1.1894945016468768
Energy: 1.2454702207832498
Energy: 1.2300249783368749
Energy: 1.356693577394094
Energy: 1.2300249783363517
Energy: 1.3566935773904316
Energy: 1.2300249783368749
Energy: 1.3566935773946172
Energy: 1.2300249783363517
Energy: 1.3587767537557354
Energy: 1.2376522545343454
Energy: 1.3587767537562585
Energy: 1.2376522545348685
Energy: 1.3587767537562585
Energy: 1.2376522545338222
Energy: 1.3587767537562585
Energy: 1.288566471710851
Energy: 1.2386128360079032
Energy: 1.288566471710851
Energy: 1.23861283600738
Energy: 1.288566471711374
Energy: 1.2386128360079032
Energy: 1.288566471711374
Energy: 1.2637583556468963
Energy: 1.3845628593417347
Energy: 1.2637583556479426
Energy: 1.3845628593406882
Energy: 1.2637583556468963
Energy: 1.3845628593406882
Energy: 1.2637583556484657
Energy: 1.233761987021553
Energy: 1.3574653137073942
Energy: 1.233761987021553
Energy: 1.3574653137079176
Energy: 1.2337619870205068
Energy: 1.3574653137079176
Energy: 1.2337619870205068
Energy: 1.2100000154352015
Energy: 1.231519593587735
Energy: 1.2100000154352015
Energy: 1.2315195935861654
Energy: 1.2100000154325856
Energy: 1.2315195935866885
Energy: 1.2100000154294461
Energy: 1.2180779796785337
Energy: 1.2064095481389878
Energy: 1.2180779796785337
Energy: 1.2064095481384647
Energy: 1.2180779796785337
Energy: 1.2064095481389878
Energy: 1.2180779796785337
Energy: 1.2729171101424608
Energy: 1.191186395165369
Energy: 1.2729171101414143
Energy: 1.191186395165369
Energy: 1.2729171101408912
Energy: 1.1911863951648458
Energy: 1.2729171101414143
Energy: 1.2011075322980393
Energy: 1.311703708509115
Energy: 1.2011075322985627
Energy: 1.3117037085080685
Energy: 1.2011075322980393
Energy: 1.3117037085085919
Energy: 1.2011075322990858
Energy: 1.1526972079617084
Energy: 1.204928774160803
Energy: 1.1526972079590925
Energy: 1.20492877416028
Energy: 1.1526972079617084
Energy: 1.204928774160803
Energy: 1.152697207958046
Energy: 1.1925377513314799
Energy: 1.1700283017344137
Energy: 1.1925377513325262
Energy: 1.1700283017344137
Energy: 1.192537751332003
Energy: 1.1700283017338906
Energy: 1.1925377513325262
Energy: 1.2537962839306878
Energy: 1.1810003954094883
Energy: 1.2537962839317343
Energy: 1.1810003954105346
Energy: 1.253796283931211
Energy: 1.1810003954100114
Energy: 1.2537962839306878
Energy: 1.1557839806315775
Energy: 1.2191729735034567
Energy: 1.1557839806321006
Energy: 1.2191729735034567
Energy: 1.1557839806321006
Energy: 1.2191729735029335
Energy: 1.1557839806321006
Energy: 1.1956481832789945
Energy: 1.1581493476953462
Energy: 1.1956481832789945
Energy: 1.1581493476958695
Energy: 1.1956481832795178
Energy: 1.1581493476953462
Energy: 1.1956481832789945
Energy: 1.202318982206249
Energy: 1.1601220059074917
Energy: 1.202318982206249
Energy: 1.1601220059080148
Energy: 1.2023189822052025
Energy: 1.160122005908538
Energy: 1.2023189822067721
Energy: 1.1853658888549534
Energy: 1.3071612125628032
Energy: 1.1853658888549534
Energy: 1.3071612125727439
Energy: 1.1853658888549534
Energy: 1.3071612125643726
Energy: 1.1853658888549534
Energy: 1.1092165664214197
Energy: 1.175196238761241
Energy: 1.1092165664214197
Energy: 1.175196238761241
Energy: 1.1092165664214197
Energy: 1.1751962387601946
Energy: 1.1092165664208964
Energy: 1.1907769063516838
Energy: 1.1680081638106818
Energy: 1.1907769063516838
Energy: 1.1680081638112052
Energy: 1.1907769063516838
Energy: 1.1680081638106818
Energy: 1.190776906352207

minimum gb energy = 1.1087020510330114 eV
minimum distance =  2.26594273748462 Angstroms
sigma value = 365


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

Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 2.015574449809127
Energy: 1.139682132006819
Energy: 2.015574449809127
Energy: 1.139682132006819
Energy: 2.015574449807947
Energy: 1.139682132006819
Energy: 2.015574449806767
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 2.015574449806767
Energy: 1.139682132006819
Energy: 2.015574449806767
Energy: 1.1396821320079986
Energy: 2.0155744498055874
Energy: 1.139682132006819
Energy: 2.0155744498055874
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 2.015574449802049
Energy: 1.1396821320079986
Energy: 2.015574449803229
Energy: 1.1396821320079986
Energy: 2.015574449802049
Energy: 1.139682132006819
Energy: 2.015574449800869
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 2.015574449806767
Energy: 1.1396821320079986
Energy: 2.015574449809127
Energy: 1.139682132006819
Energy: 2.015574449806767
Energy: 1.139682132006819
Energy: 2.0155744498055874
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 2.015574449802049
Energy: 1.139682132006819
Energy: 2.015574449802049
Energy: 1.139682132006819
Energy: 2.015574449802049
Energy: 1.139682132006819
Energy: 2.015574449803229
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 2.015574449809127
Energy: 1.139682132006819
Energy: 2.015574449806767
Energy: 1.139682132006819
Energy: 2.015574449806767
Energy: 1.139682132006819
Energy: 2.015574449806767
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 2.015574449809127
Energy: 1.139682132006819
Energy: 2.015574449807947
Energy: 1.139682132006819
Energy: 2.015574449809127
Energy: 1.139682132006819
Energy: 2.015574449809127
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 2.0155744498055874
Energy: 1.139682132006819
Energy: 2.0155744498055874
Energy: 1.139682132006819
Energy: 2.015574449806767
Energy: 1.139682132006819
Energy: 2.015574449806767
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 2.015574449804408
Energy: 1.139682132006819
Energy: 2.0155744497997166
Energy: 1.139682132006819
Energy: 2.015574449803229
Energy: 1.139682132006819
Energy: 2.015574449803229
Energy: 0.47469963227887274
Energy: 0.40517184949288276
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 0.40517184949406243
Energy: 0.47469963227887274
Energy: 2.015574449806767
Energy: 1.139682132006819
Energy: 2.015574449806767
Energy: 1.139682132006819
Energy: 2.015574449806767
Energy: 1.139682132006819
Energy: 2.015574449806767

minimum gb energy = 0.40517184949288276 eV
minimum distance =  2.21173322838713 Angstroms
sigma value = 23