Model name: model_name=Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
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=2.836713165044785
cohesive_energy=4.485771163676649
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: -1.72571630673144e-17 eV

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

Energy: 0.017242807335695363
Energy: 0.7603005736900521
Energy: 0.01724280733527952
Energy: 0.7603005736904217
Energy: 0.01724280733527952
Energy: 0.7603005736896363
Energy: 0.01724280733527952
Energy: 0.017991278631154146
Energy: 0.5897536388669611
Energy: 0.017991278631154146
Energy: 0.5897536388694099
Energy: 0.017991278630738305
Energy: 0.5897536388673769
Energy: 0.017991278631154146
Energy: 0.5710692479146753
Energy: 0.5950313818153425
Energy: 0.5710692479174938
Energy: 0.5950313818157584
Energy: 0.5710692479268733
Energy: 0.5950313818169598
Energy: 0.5710692478658832
Energy: 0.017991278631569983
Energy: 0.5897536388682086
Energy: 0.017991278631569983
Energy: 0.5897536388633109
Energy: 0.017991278630738305
Energy: 0.5897536388677928
Energy: 0.017991278631154146
Energy: 0.017242807335695363
Energy: 0.7603005736904217
Energy: 0.01724280733527952
Energy: 0.7603005736900521
Energy: 0.01724280733527952
Energy: 0.7603005736900521
Energy: 0.01724280733527952
Energy: 0.017991278630738305
Energy: 0.589753638868994
Energy: 0.017991278631154146
Energy: 0.5897536388669611
Energy: 0.017991278631154146
Energy: 0.5897536388743075
Energy: 0.017991278630738305

minimum gb energy = 0.01724280733527952 eV
minimum distance =  2.45286819097334 Angstroms
sigma value = 5


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

Energy: 1.8106681575899697
Energy: 1.898127555554284
Energy: 1.8106681575899697
Energy: 1.8981275555567678
Energy: 1.810668157589473
Energy: 1.898127555563225
Energy: 1.8106681575899697
Energy: 1.7139679491682929
Energy: 1.755101948925954
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Energy: 1.7551019489264512
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Energy: 1.755101948926948
Energy: 1.7139679491687896
Energy: 1.680094951393352
Energy: 1.6793239870204115
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Energy: 1.679323987019418
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Energy: 1.7576715799666387
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Energy: 1.757671579966142
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Energy: 1.629587394224754
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Energy: 1.742186153844326
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Energy: 1.754890500761152
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Energy: 1.8060983433672713
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Energy: 1.782492682873204
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Energy: 1.749060250863046
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Energy: 1.6337084329683391
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Energy: 1.7143841111286584
Energy: 1.7000456289571662
Energy: 1.7143841111296518
Energy: 1.7000456289566694
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Energy: 1.7309266687852531
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Energy: 1.8069631776865474
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Energy: 1.8014707799728156
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Energy: 1.632230161491652
Energy: 1.7257975979993927
Energy: 1.6322301614921486
Energy: 1.7257975979998894
Energy: 1.632230161491652
Energy: 1.72579759800138
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Energy: 1.7494130419961305
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Energy: 1.749413041996627
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Energy: 1.6759101081648682
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Energy: 1.678781694417684
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Energy: 1.6299406823166038
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Energy: 1.7584766134460739
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Energy: 1.693538584851805
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Energy: 1.6935385848523017
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Energy: 1.6994024374151697
Energy: 1.7539385406322956
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Energy: 1.753938540632792
Energy: 1.6994024374151697
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Energy: 1.699402437414673
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Energy: 1.7198609834766334
Energy: 1.7505796944890684
Energy: 1.7198609834751428
Energy: 1.7505796944885719
Energy: 1.7198609834756395
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Energy: 1.7242981475978074
Energy: 1.6997494304498042
Energy: 1.724298147597311
Energy: 1.6997494304498042
Energy: 1.7242981475978074
Energy: 1.6997494304488108
Energy: 1.7242981475983041
Energy: 1.6665616618053751
Energy: 1.733044943168291
Energy: 1.6665616618068653
Energy: 1.733044943168291
Energy: 1.6665616618063686
Energy: 1.733044943167794
Energy: 1.6665616618058718
Energy: 1.6945047907957598
Energy: 1.7283121285161118
Energy: 1.6945047907962565
Energy: 1.7283121285166085
Energy: 1.6945047907962565
Energy: 1.7283121285171055
Energy: 1.6945047907962565
Energy: 1.6298318457658463
Energy: 1.7339028865780648
Energy: 1.6298318457648526
Energy: 1.7339028865780648
Energy: 1.6298318457653493
Energy: 1.7339028865780648
Energy: 1.6298318457658463
Energy: 1.6313815078364928
Energy: 1.7329319113662487
Energy: 1.6313815078354994
Energy: 1.7329319113667454
Energy: 1.6313815078364928
Energy: 1.7329319113667454
Energy: 1.631381507835996
Energy: 1.6889715606919748
Energy: 1.7338029706685691
Energy: 1.688971560693465
Energy: 1.7338029706685691
Energy: 1.6889715606924716
Energy: 1.7338029706685691
Energy: 1.6889715606929683

minimum gb energy = 1.6126669732084369 eV
minimum distance =  2.16465539415629 Angstroms
sigma value = 401


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

Energy: 1.859046280227784
Energy: 1.8590390878072662
Energy: 1.85904628022722
Energy: 1.8590390878044467
Energy: 1.8590462802260923
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Energy: 1.7308467552995073
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Energy: 1.7308467552983795
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Energy: 1.7985935717274855
Energy: 1.775741542598587
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Energy: 1.7757415425997145
Energy: 1.7985935717274855
Energy: 1.7757415426002785
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Energy: 1.7988654307167065
Energy: 1.7755092439486766
Energy: 1.7988654307195255
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Energy: 1.775509243948113
Energy: 1.798865430718962
Energy: 1.8059672635713537
Energy: 1.7308938866712567
Energy: 1.8059672635707897
Energy: 1.7308938866723844
Energy: 1.8059672635707897
Energy: 1.7308938866706927
Energy: 1.8059672635713537
Energy: 1.807236111261614
Energy: 1.7308077224191014
Energy: 1.8072361112633053
Energy: 1.730807722420793
Energy: 1.8072361112627418
Energy: 1.7308077224185379
Energy: 1.807236111264997
Energy: 1.6898865197899207
Energy: 1.7753502998550819
Energy: 1.6898865197876651
Energy: 1.7753502998562096
Energy: 1.6898865197882293
Energy: 1.7753502998567732
Energy: 1.6898865197882293
Energy: 1.6889603548278318
Energy: 1.7897645044431
Energy: 1.6889603548278318
Energy: 1.7897645044431
Energy: 1.6889603548278318
Energy: 1.7897645044436639
Energy: 1.6889603548295238
Energy: 1.6939137182126058
Energy: 1.7598730185775333
Energy: 1.6939137182126058
Energy: 1.7598730185780969
Energy: 1.6939137182137336
Energy: 1.7598730185758418
Energy: 1.6939137182126058
Energy: 1.7133661707339376
Energy: 1.7563818867558754
Energy: 1.7133661707328098
Energy: 1.7563818867553118
Energy: 1.7133661707328098
Energy: 1.7563818867558754
Energy: 1.7133661707339376
Energy: 1.8120621198780673
Energy: 1.8590390878033702
Energy: 1.8120621198780673
Energy: 1.8590390878028067
Energy: 1.812062119879195
Energy: 1.8590390878033702
Energy: 1.8120621198769395
Energy: 1.6623482735267279
Energy: 1.7367938934192988
Energy: 1.6623482735267279
Energy: 1.7367938934198626
Energy: 1.662348273527292
Energy: 1.7367938934204266
Energy: 1.6623482735295476

minimum gb energy = 1.6623482735256 eV
minimum distance =  2.17422100653601 Angstroms
sigma value = 311


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

Energy: 1.9592885858042093
Energy: 1.8980114500058591
Energy: 1.894453399189303
Energy: 1.9985079546208553
Energy: 1.959288585803558
Energy: 1.8980114500065102
Energy: 1.894453399189303
Energy: 1.7985583465931623
Energy: 1.7043624638350814
Energy: 1.8275705291022637
Energy: 1.762785397330573
Energy: 1.7985583465931623
Energy: 1.7043624638363837
Energy: 1.8275705291022637
Energy: 1.7932584676340289
Energy: 1.7562219744689465
Energy: 1.7932387903282494
Energy: 1.8486292768528358
Energy: 1.7932584676346797
Energy: 1.7562219744682952
Energy: 1.7932387903289004
Energy: 1.8163263539520667
Energy: 1.8591603631229214
Energy: 1.8879832053835846
Energy: 1.8591603631222706
Energy: 1.8163263539520667
Energy: 1.8591603631229214
Energy: 1.8879832053835846
Energy: 1.8658483480799382
Energy: 1.8706393393732454
Energy: 1.8659737721356875
Energy: 1.8706393393738967
Energy: 1.8658483480799382
Energy: 1.8706393393738967
Energy: 1.8659737721356875
Energy: 1.786707119012923
Energy: 1.801052425831242
Energy: 1.7867071190122714
Energy: 1.8010524258299396
Energy: 1.786707119012923
Energy: 1.801052425831242
Energy: 1.7867071190116206
Energy: 1.7866338050963753
Energy: 1.8068062730939949
Energy: 1.7866338050970263
Energy: 1.8068062730939949
Energy: 1.7866338050963753
Energy: 1.8068062730926926
Energy: 1.7866338050989794
Energy: 1.8800109619142447
Energy: 1.882050272109899
Energy: 1.8215210945880353
Energy: 1.8820502721105505
Energy: 1.880010961914896
Energy: 1.8820502721092776
Energy: 1.8215210945873839
Energy: 1.878976186138134
Energy: 1.877113035723949
Energy: 1.8206763802853017
Energy: 1.8771130357246
Energy: 1.8789761861387853
Energy: 1.877113035723949
Energy: 1.8206763802853017
Energy: 1.7481175913152758
Energy: 1.7763370188077354
Energy: 1.748380016543533
Energy: 1.776352366700223
Energy: 1.7481175913146247
Energy: 1.7763370188070844
Energy: 1.7483800165422312
Energy: 1.7558592909040827
Energy: 1.776678728322218
Energy: 1.7557614051846608
Energy: 1.7767249223808457
Energy: 1.7558592909047337
Energy: 1.776678728322218
Energy: 1.7557614051840096
Energy: 1.8807777067730547
Energy: 1.9131127845882603
Energy: 1.8807777067724032
Energy: 1.9220793534689118
Energy: 1.8807777067717524
Energy: 1.9131127845889115
Energy: 1.8807777067730547
Energy: 1.8514345538862094
Energy: 1.8537541703034948
Energy: 1.8514345538855583
Energy: 1.8537541703028437
Energy: 1.8514345538855583
Energy: 1.8537541703041458
Energy: 1.8514345538862094
Energy: 1.7456387647813236
Energy: 1.811501915303666
Energy: 1.7456387647806728
Energy: 1.811501915304317
Energy: 1.7456387647819749
Energy: 1.811501915304317
Energy: 1.7456387647800213
Energy: 1.8991367356355393
Energy: 1.824871863553005
Energy: 1.8991367356348885
Energy: 1.824871863553005
Energy: 1.8991367356355393
Energy: 1.824871863553005
Energy: 1.8991367356348885
Energy: 1.9337391757056233
Energy: 1.8790637422242433
Energy: 1.9337391757069256
Energy: 1.8790637422242433
Energy: 1.9337391757056233
Energy: 1.879063742222941
Energy: 1.9337391757069256
Energy: 1.798037236060138
Energy: 1.735813224635183
Energy: 1.7979855216294536
Energy: 1.7358132246358342
Energy: 1.7980372360594867
Energy: 1.7358132246358342
Energy: 1.7979855216301044
Energy: 1.8027913673353233
Energy: 1.8697332270230698
Energy: 1.8027807152145987
Energy: 1.869523501836365
Energy: 1.802791367334021
Energy: 1.8697332270230698
Energy: 1.8027807152139474
Energy: 1.9571923506821312
Energy: 1.887414879930828
Energy: 1.9029899927873315
Energy: 1.887414879930828
Energy: 1.9042485864805985
Energy: 1.887414879930828
Energy: 1.90298999278668
Energy: 1.8545490705371446
Energy: 1.8613829454276758
Energy: 1.8555405943195484
Energy: 1.8612879337582362
Energy: 1.8545490705371446
Energy: 1.8613829454270245
Energy: 1.8555405943208507
Energy: 1.7946826931657776
Energy: 1.7593056887112757
Energy: 1.7946826931651263
Energy: 1.7593056887106244
Energy: 1.7946826931651263
Energy: 1.7593056887112757
Energy: 1.7946826931651263
Energy: 1.782119185595359
Energy: 1.7353720592897872
Energy: 1.7821191855940568
Energy: 1.885993821960592
Energy: 1.7821191855940568
Energy: 1.7353720592910895
Energy: 1.7821191855927545
Energy: 1.9433358102389167
Energy: 1.8796828091234479
Energy: 1.9525862410477033
Energy: 1.9801955845060968
Energy: 1.9339336024231746
Energy: 1.8796828091227966
Energy: 1.8894278697997304
Energy: 1.9067178994134466
Energy: 1.8396618814062455
Energy: 1.861626773813453
Energy: 1.9770424629415206
Energy: 1.9067178994127953
Energy: 1.839661881406897
Energy: 1.8616267738128018
Energy: 1.7830663026115454
Energy: 1.7554796288905152
Energy: 1.7830809932081713
Energy: 1.8475378592130092
Energy: 1.7830663026108944
Energy: 1.7554796288905152
Energy: 1.78308099320752
Energy: 1.9444760462303379
Energy: 1.7234776989550944
Energy: 1.9444754661770163
Energy: 1.8811623245133495
Energy: 1.9444760462296868
Energy: 1.7234776989557452
Energy: 1.9444754661763648
Energy: 1.8129599857401064
Energy: 1.8587385656670659
Energy: 1.8724198620771784
Energy: 1.8587385656683681
Energy: 1.8018233784787345
Energy: 1.8587385656683681
Energy: 1.8018233784780833
Energy: 1.846616938556463
Energy: 1.787090911705128
Energy: 1.846616938556463
Energy: 1.7870909117044766
Energy: 1.8466169385558118
Energy: 1.787090911705779
Energy: 1.8466169385558118
Energy: 1.7873128619914413
Energy: 1.7869980285544964
Energy: 1.7873128619920922
Energy: 1.7869980285538454
Energy: 1.7873128619920922
Energy: 1.7869980285544964
Energy: 1.7873128619920922
Energy: 1.8217070304589023
Energy: 1.7439674775850724
Energy: 1.7858432585041821
Energy: 1.7434786206728157
Energy: 1.8217070304589023
Energy: 1.7439674775857232
Energy: 1.7858432585041821
Energy: 1.9140472075921435
Energy: 1.8791445164145724
Energy: 1.85403007273861
Energy: 1.8791445164145724
Energy: 1.933081786021095
Energy: 1.8791445164145724
Energy: 1.8255578581728524
Energy: 1.7584527977431856
Energy: 1.7728295723492689
Energy: 1.7587669978926643
Energy: 1.7728401184246712
Energy: 1.7584527977425346
Energy: 1.7728295723479666
Energy: 1.7587669978926643
Energy: 1.7562559899813028
Energy: 1.8389380346707416
Energy: 1.756304084978774
Energy: 1.8389136905313477
Energy: 1.7562559899826047
Energy: 1.8389380346700905
Energy: 1.7563040849781233
Energy: 1.8794557913882448
Energy: 1.9422347329425176
Energy: 1.8794557913888958
Energy: 1.9222983625597352
Energy: 1.8794557913875936
Energy: 1.9422347329418668
Energy: 1.8794557913888958
Energy: 1.927927070406247
Energy: 1.894996199109058
Energy: 1.8009809386933366
Energy: 1.8951224863414764
Energy: 1.8009087119016
Energy: 1.8949961991103603
Energy: 1.8009809386933366
Energy: 1.7457851071617987
Energy: 1.8112854915938021
Energy: 1.7457851071598451
Energy: 1.8112854915931509
Energy: 1.7457851071611474
Energy: 1.8112854915944532
Energy: 1.7457851071617987

minimum gb energy = 1.7043624638350814 eV
minimum distance =  2.09314618370799 Angstroms
sigma value = 39


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

Energy: 1.786896628368153
Energy: 1.873825274924355
Energy: 1.7868966283674195
Energy: 1.873825274924355
Energy: 1.7868966283674195
Energy: 1.8738252749235866
Energy: 1.7868966283674195
Energy: 1.7842063562674375
Energy: 1.5940121359142303
Energy: 1.784206356268206
Energy: 1.5940121359134618
Energy: 1.784206356268206
Energy: 1.5940121359142303
Energy: 1.784206356268206
Energy: 1.726952795221327
Energy: 1.5845846109009576
Energy: 1.726952795221327
Energy: 1.584584610900189
Energy: 1.726952795221327
Energy: 1.5845846109009576
Energy: 1.7269527952220955
Energy: 1.8682816744816888
Energy: 1.5846279322740973
Energy: 1.8682816744816888
Energy: 1.5846279322748658
Energy: 1.868281674482457
Energy: 1.5846279322748658
Energy: 1.868281674482457
Energy: 1.765664249502614
Energy: 1.6044304931449698
Energy: 1.765664249502614
Energy: 1.6044304931449698
Energy: 1.765664249502614
Energy: 1.6044304931449698
Energy: 1.765664249502614
Energy: 1.8117151939158427
Energy: 1.665732084531128
Energy: 1.8117151939158427
Energy: 1.6657320845303598
Energy: 1.8117151939150744
Energy: 1.6657320845303598
Energy: 1.8117151939158427
Energy: 1.7839991644816033
Energy: 1.654251850075634
Energy: 1.8199936062096158
Energy: 1.6542518500748657
Energy: 1.8199936062088475
Energy: 1.6542518500764025
Energy: 1.7336931785426093
Energy: 1.7849069112827138
Energy: 1.6761963679654026
Energy: 1.7849069112827138
Energy: 1.6761963679654026
Energy: 1.7849069112834821
Energy: 1.6761963679661709
Energy: 1.7849069112842506
Energy: 1.8728967364897167
Energy: 1.6760021531947407
Energy: 1.8728967364889484
Energy: 1.6760021531947407
Energy: 1.8728967364897167
Energy: 1.6760021531947407
Energy: 1.8728967364889484
Energy: 1.7274850295383397
Energy: 1.844932353120042
Energy: 1.7274850295383397
Energy: 1.8449323531208104
Energy: 1.7274850295383397
Energy: 1.8449323531208104
Energy: 1.7274850295383397
Energy: 1.8111648874905046
Energy: 1.7382090304422526
Energy: 1.8111648874905046
Energy: 1.7382090304422526
Energy: 1.7336384499707336
Energy: 1.7382090304422526
Energy: 1.7336384499699653
Energy: 1.7284214629970944
Energy: 1.5849586767010784
Energy: 1.7284214629970944
Energy: 1.5849586767010784
Energy: 1.7284214629970944
Energy: 1.5849586767010784
Energy: 1.7284214629970944
Energy: 1.723012125673709
Energy: 1.584528121554954
Energy: 1.7230121256729407
Energy: 1.5845281215541855
Energy: 1.723012125673709
Energy: 1.584528121554954
Energy: 1.7230121256729407
Energy: 1.7275903996764377
Energy: 1.5850169295593763
Energy: 1.7275903996772062
Energy: 1.5850169295593763
Energy: 1.7275903996764377
Energy: 1.5850169295593763
Energy: 1.7275903996764377
Energy: 1.7125648210377349
Energy: 1.732419607160648
Energy: 1.7125648210369666
Energy: 1.7324196071598796
Energy: 1.7125648210377349
Energy: 1.7324196071598796
Energy: 1.6587712600571167
Energy: 1.7273278778238876
Energy: 1.6553655200774295
Energy: 1.7273278778231191
Energy: 1.6553655200774295
Energy: 1.7273278778238876
Energy: 1.6553655200766608
Energy: 1.727327877824656
Energy: 1.8332188082884067
Energy: 1.6759582375303927
Energy: 1.8332188082876384
Energy: 1.6759582375303927
Energy: 1.8332188082884067
Energy: 1.6759582375303927
Energy: 1.8332188082884067
Energy: 1.7848853451406301
Energy: 1.6761873169080794
Energy: 1.7848853451413984
Energy: 1.6761873169080794
Energy: 1.7848853451406301
Energy: 1.6761873169080794
Energy: 1.7848853451406301
Energy: 1.7844217425242352
Energy: 1.7239227607039085
Energy: 1.7844217425234665
Energy: 1.7239227607046765
Energy: 1.7844217425242352
Energy: 1.7239227607039085
Energy: 1.7844217425242352
Energy: 1.7274948809715058
Energy: 1.8452539910740597
Energy: 1.7274948809715058
Energy: 1.8452539910740597
Energy: 1.727494880972274
Energy: 1.845253991074828
Energy: 1.7274948809707371
Energy: 1.7989551058895366
Energy: 1.5942878509435556
Energy: 1.798955105890305
Energy: 1.5942878509435556
Energy: 1.7989551058895366
Energy: 1.5942878509443241
Energy: 1.7989551058895366
Energy: 1.7263819223787424
Energy: 1.5848385516689745
Energy: 1.7263819223787424
Energy: 1.5848385516689745
Energy: 1.7263819223787424
Energy: 1.5848385516689745
Energy: 1.726381922379511
Energy: 1.8595407157414479
Energy: 1.660537488966203
Energy: 1.8595407157414479
Energy: 1.660537488966203
Energy: 1.8595407157414479
Energy: 1.660537488966203
Energy: 1.8008354254719592
Energy: 1.7844181903141767
Energy: 1.604288944588213
Energy: 1.7844181903141767
Energy: 1.6042889445874444
Energy: 1.7844181903141767
Energy: 1.604288944588213
Energy: 1.7844181903149454
Energy: 1.8179438488507529
Energy: 1.6771885909051518
Energy: 1.8179438488515212
Energy: 1.6771885909043835
Energy: 1.8179438488515212
Energy: 1.6771885909051518
Energy: 1.8179438488515212
Energy: 1.7851806861380037
Energy: 1.6761673778329462
Energy: 1.7851806861380037
Energy: 1.6761673778329462
Energy: 1.7851806861380037
Energy: 1.6761673778329462
Energy: 1.7851806861380037
Energy: 1.7860667004749464
Energy: 1.6763553847567416
Energy: 1.7860667004741777
Energy: 1.6763553847567416
Energy: 1.7860667004741777
Energy: 1.6763553847567416
Energy: 1.7860667004741777
Energy: 1.784312204714094
Energy: 1.6758866595339534
Energy: 1.7843122047148625
Energy: 1.6758866595339534
Energy: 1.7843122047148625
Energy: 1.6758866595339534
Energy: 1.7843122047148625
Energy: 1.7868966283743002
Energy: 1.873825274924355
Energy: 1.786896628373532
Energy: 1.873825274924355
Energy: 1.7868966283674195
Energy: 1.8738252749235866
Energy: 1.786896628375069
Energy: 1.784206356268206
Energy: 1.5940121359142303
Energy: 1.784206356268206
Energy: 1.5940121359142303
Energy: 1.784206356268206
Energy: 1.5940121359142303
Energy: 1.784206356268206

minimum gb energy = 1.5845281215541855 eV
minimum distance =  2.11549094345468 Angstroms
sigma value = 21


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

Energy: 1.7145342966919235
Energy: 1.7743361534701336
Energy: 1.7145342966919235
Energy: 1.7743361534701336
Energy: 1.7145342966919235
Energy: 1.7743361534701336
Energy: 1.7145342966919235
Energy: 1.616643956896171
Energy: 1.5672067067640532
Energy: 1.6166439568952382
Energy: 1.5672067067640532
Energy: 1.616643956896171
Energy: 1.5672067067631203
Energy: 1.6166439568952382
Energy: 1.672369070439237
Energy: 1.6396091079512771
Energy: 1.672369070439237
Energy: 1.6396091079503443
Energy: 1.6723690704401697
Energy: 1.6396091079503443
Energy: 1.6723690704401697
Energy: 1.5175672812501244
Energy: 1.566478555499322
Energy: 1.5175672812501244
Energy: 1.566478555499322
Energy: 1.5175672812501244
Energy: 1.566478555499322
Energy: 1.5175672812501244
Energy: 1.5497858984437933
Energy: 1.5308613104192796
Energy: 1.5497858984447261
Energy: 1.5308613104192796
Energy: 1.5497858984447261
Energy: 1.5308613104192796
Energy: 1.5497858984447261
Energy: 1.5371764975306283
Energy: 1.6222654326036683
Energy: 1.537176497531561
Energy: 1.6222654326036683
Energy: 1.5371764975306283
Energy: 1.6222654326036683
Energy: 1.5371764975306283
Energy: 1.4778378311238887
Energy: 1.582589495511888
Energy: 1.4778378311248215
Energy: 1.582589495511888
Energy: 1.4778378311238887
Energy: 1.582589495511888
Energy: 1.4778378311238887
Energy: 1.546797218882341
Energy: 1.5272016991164512
Energy: 1.546797218882341
Energy: 1.5272016991164512
Energy: 1.546797218882341
Energy: 1.5272016991164512
Energy: 1.546797218882341
Energy: 1.5402442459364079
Energy: 1.51159898434974
Energy: 1.540244245935475
Energy: 1.51159898434974
Energy: 1.5402442459364079
Energy: 1.511598984350673
Energy: 1.5402442459364079
Energy: 1.5301956502502054
Energy: 1.5827233115465085
Energy: 1.5301956502502054
Energy: 1.5827233115455754
Energy: 1.5301956502492726
Energy: 1.5827233115455754
Energy: 1.5301956502502054
Energy: 1.4781947992083107
Energy: 1.527351192243359
Energy: 1.4781947992083107
Energy: 1.527351192243359
Energy: 1.4781947992083107
Energy: 1.527351192243359
Energy: 1.4781947992083107
Energy: 1.5465612990619155
Energy: 1.5759378118166143
Energy: 1.5465612990619155
Energy: 1.5759378118166143
Energy: 1.5465612990619155
Energy: 1.5759378118166143
Energy: 1.5465612990619155
Energy: 1.526631723234136
Energy: 1.5118756640588755
Energy: 1.5266317232350688
Energy: 1.5118756640588755
Energy: 1.526631723234136
Energy: 1.5118756640588755
Energy: 1.5266317232350688
Energy: 1.5939366874387688
Energy: 1.5934453904953871
Energy: 1.5939366874397018
Energy: 1.5934453904944545
Energy: 1.5939366874387688
Energy: 1.5934453904944545
Energy: 1.5939366874378358
Energy: 1.6257373316396588
Energy: 1.5273544836448603
Energy: 1.6257373316396588
Energy: 1.5273544836448603
Energy: 1.6257373316405916
Energy: 1.5273544836448603
Energy: 1.6257373316396588
Energy: 1.7077576943589559
Energy: 1.6472684582307229
Energy: 1.7077576943589559
Energy: 1.6472684582307229
Energy: 1.7077576943598882
Energy: 1.6472684582307229
Energy: 1.7077576943589559
Energy: 1.609586555646076
Energy: 1.5411873182138907
Energy: 1.609586555646076
Energy: 1.5411873182138907
Energy: 1.609586555646076
Energy: 1.5411873182138907
Energy: 1.609586555646076
Energy: 1.59373967501878
Energy: 1.5933828518409607
Energy: 1.5937396750178474
Energy: 1.5933828518409607
Energy: 1.5937396750178474
Energy: 1.5933828518428261
Energy: 1.5937396750178474
Energy: 1.5734731017475092
Energy: 1.5272450718591797
Energy: 1.5734731017475092
Energy: 1.5272450718591797
Energy: 1.5734731017475092
Energy: 1.5272450718591797
Energy: 1.5734731017475092
Energy: 1.546741034326598
Energy: 1.5309688427761952
Energy: 1.546741034326598
Energy: 1.5309688427761952
Energy: 1.546741034326598
Energy: 1.5309688427761952
Energy: 1.546741034326598
Energy: 1.518932535584133
Energy: 1.585525982930669
Energy: 1.518932535584133
Energy: 1.585525982929736
Energy: 1.518932535584133
Energy: 1.585525982929736
Energy: 1.518932535584133
Energy: 1.4778097817756246
Energy: 1.5829667924726938
Energy: 1.4778097817765576
Energy: 1.5829667924736264
Energy: 1.4778097817756246
Energy: 1.5829667924736264
Energy: 1.4778097817756246
Energy: 1.5269821488666677
Energy: 1.5270010739007716
Energy: 1.5269821488666677
Energy: 1.5270010739017046
Energy: 1.5269821488666677
Energy: 1.5270010739007716
Energy: 1.5269821488666677
Energy: 1.5271362997654747
Energy: 1.5310297976145228
Energy: 1.5271362997654747
Energy: 1.5310297976145228
Energy: 1.5271362997654747
Energy: 1.5310297976145228
Energy: 1.5271362997654747
Energy: 1.5296470167989014
Energy: 1.5396996613895704
Energy: 1.5296470167979686
Energy: 1.5396996613895704
Energy: 1.5296470167979686
Energy: 1.5396996613895704
Energy: 1.5296470167989014

minimum gb energy = 1.4778097817756246 eV
minimum distance =  2.18519919794059 Angstroms
sigma value = 113


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

Energy: 1.431759065084879
Energy: 1.6819590235612618
Energy: 1.4317590650822762
Energy: 1.6819590235623032
Energy: 1.4317590650843584
Energy: 1.6819590235623032
Energy: 1.4317590650822762
Energy: 1.4224171636985912
Energy: 1.4666119637069004
Energy: 1.4224171636980707
Energy: 1.466611963705859
Energy: 1.4224171636985912
Energy: 1.4666119637063795
Energy: 1.4224171636985912
Energy: 1.4078299029267274
Energy: 1.3660261754478107
Energy: 1.407829902927248
Energy: 1.36602617544729
Energy: 1.4078299029277686
Energy: 1.3660261754467695
Energy: 1.4078299029267274
Energy: 1.3682616340372817
Energy: 1.4357739913135201
Energy: 1.3682616340372817
Energy: 1.4357739913140406
Energy: 1.3682616340372817
Energy: 1.4357739913140406
Energy: 1.3682616340383227
Energy: 1.3437283381513239
Energy: 1.6930803883926375
Energy: 1.3437283381502827
Energy: 1.6930803883926375
Energy: 1.3437283381502827
Energy: 1.6930803883926375
Energy: 1.343728338149762
Energy: 1.335654099598186
Energy: 1.304870022616649
Energy: 1.335654099598707
Energy: 1.304870022616649
Energy: 1.335654099598707
Energy: 1.3048700226176901
Energy: 1.335654099598707
Energy: 1.3435054802211355
Energy: 1.484633761860326
Energy: 1.3435054802211355
Energy: 1.4846337618592846
Energy: 1.3435054802206148
Energy: 1.484633761860326
Energy: 1.3435054802206148
Energy: 1.3275504530427282
Energy: 1.282135117960882
Energy: 1.327550453043249
Energy: 1.282135117960882
Energy: 1.3275504530427282
Energy: 1.282135117960882
Energy: 1.327550453043249
Energy: 1.3340779775791738
Energy: 1.6312690718036496
Energy: 1.3340779775765708
Energy: 1.6312690718026084
Energy: 1.3340779775765708
Energy: 1.6312690718036496
Energy: 1.3340779775786533
Energy: 1.3594668176793923
Energy: 1.259234455856973
Energy: 1.3594668176804334
Energy: 1.259234455856973
Energy: 1.3594668176793923
Energy: 1.2592344558559319
Energy: 1.3594668176793923
Energy: 1.309762674228134
Energy: 1.2565531260800322
Energy: 1.309762674228134
Energy: 1.2565531260795118
Energy: 1.3097626742286546
Energy: 1.2565531260795118
Energy: 1.309762674228134
Energy: 1.3182583917695563
Energy: 1.3350445027516413
Energy: 1.3182583917705972
Energy: 1.3350445027511209
Energy: 1.3182583917690356
Energy: 1.3350445027511209
Energy: 1.3182583917700768
Energy: 1.2578677670154443
Energy: 1.6209973906122612
Energy: 1.2578677670170064
Energy: 1.6209973906133022
Energy: 1.2578677670164857
Energy: 1.6209973906127817
Energy: 1.2578677670164857
Energy: 1.3285391037660816
Energy: 1.3054693578896588
Energy: 1.3285391037666023
Energy: 1.3054693578891383
Energy: 1.3285391037666023
Energy: 1.3054693578896588
Energy: 1.3285391037666023
Energy: 1.3067109362977105
Energy: 1.2506552708012189
Energy: 1.3067109362977105
Energy: 1.2506552708012189
Energy: 1.3067109362966693
Energy: 1.2506552708006984
Energy: 1.3067109362977105
Energy: 1.3225706711637664
Energy: 1.6611903237171137
Energy: 1.3225706711632457
Energy: 1.661190323718155
Energy: 1.322570671162725
Energy: 1.6611903237176342
Energy: 1.3225706711632457
Energy: 1.3024168812632746
Energy: 1.2580503004946926
Energy: 1.302416881258589
Energy: 1.2580503004946926
Energy: 1.3024168812632746
Energy: 1.2580503004946926
Energy: 1.3024168812643158
Energy: 1.3377697829561805
Energy: 1.323088419889156
Energy: 1.3377697829546191
Energy: 1.323088419889156
Energy: 1.3377697829551396
Energy: 1.3230884198886352
Energy: 1.33776978295566
Energy: 1.3127542095454
Energy: 1.3016986028656616
Energy: 1.3127542095454
Energy: 1.3016986028651407
Energy: 1.3127542095459206
Energy: 1.3016986028651407
Energy: 1.3127542095459206
Energy: 1.326056603930789
Energy: 1.6609571678219102
Energy: 1.3260566039318304
Energy: 1.6609571678224306
Energy: 1.326056603930789
Energy: 1.6609571678213895
Energy: 1.326056603930789
Energy: 1.3219882582689177
Energy: 1.3112105259961921
Energy: 1.3219882582694384
Energy: 1.3112105259967128
Energy: 1.3219882582720413
Energy: 1.3112105259967128
Energy: 1.3219882582689177
Energy: 1.3804141207551424
Energy: 1.341863477803868
Energy: 1.3804141207561835
Energy: 1.3418634778059504
Energy: 1.380414120754101
Energy: 1.3418634778049092
Energy: 1.3804141207551424
Energy: 1.3710946621386715
Energy: 1.342966326812505
Energy: 1.371094662139192
Energy: 1.342966326812505
Energy: 1.371094662139192
Energy: 1.3429663268119842
Energy: 1.3710946621386715
Energy: 1.349432211970135
Energy: 1.7210436523801802
Energy: 1.349432211970135
Energy: 1.7210436523801802
Energy: 1.349432211970135
Energy: 1.7210436523791388
Energy: 1.3494322119696143
Energy: 1.3682692928689624
Energy: 1.3911281876355508
Energy: 1.3682692928689624
Energy: 1.3911281876355508
Energy: 1.368269292869483
Energy: 1.39112818763503
Energy: 1.3682692928679212
Energy: 1.4104672573820036
Energy: 1.3723342853506866
Energy: 1.4104672573830446
Energy: 1.3723342853506866
Energy: 1.410467257382524
Energy: 1.3723342853512075
Energy: 1.4104672573830446
Energy: 1.4243254936300418
Energy: 1.395912769792399
Energy: 1.4243254936300418
Energy: 1.3959127697934401
Energy: 1.4243254936310357
Energy: 1.3959127697918785
Energy: 1.4243254936315561
Energy: 1.3737585922625484
Energy: 1.617692238445317
Energy: 1.3737585922609865
Energy: 1.6176922384442758
Energy: 1.373758592263069
Energy: 1.617692238445317
Energy: 1.3737585922635895
Energy: 1.3791955334831574
Energy: 1.377457608525945
Energy: 1.3791955334831574
Energy: 1.3774576085264656
Energy: 1.3791955334836778
Energy: 1.377457608526986
Energy: 1.3791955334826367
Energy: 1.3563258207767026
Energy: 1.3152537970517135
Energy: 1.356325820777223
Energy: 1.3152537970517135
Energy: 1.356325820777223
Energy: 1.3152537970517135
Energy: 1.3563258207761821
Energy: 1.3166732631480709
Energy: 1.3570917130407816
Energy: 1.3166732631480709
Energy: 1.357091713041302
Energy: 1.3166732631480709
Energy: 1.357091713041302
Energy: 1.3166732631485916
Energy: 1.2928613310792045
Energy: 1.6575042213695388
Energy: 1.2928613310776427
Energy: 1.6575042213690179
Energy: 1.2928613310792045
Energy: 1.6575042213695388
Energy: 1.292861331078684
Energy: 1.3613728044984794
Energy: 1.3081993387576254
Energy: 1.361372804496397
Energy: 1.3081993387581459
Energy: 1.3613728044989999
Energy: 1.3081993387581459
Energy: 1.361372804497959
Energy: 1.3256101458044245
Energy: 1.4233997851997922
Energy: 1.3256101458044245
Energy: 1.4233997852003129
Energy: 1.3256101458039038
Energy: 1.4233997852003129
Energy: 1.3256101458059861
Energy: 1.3301094853561617
Energy: 1.3189680230875898
Energy: 1.3301094853551205
Energy: 1.3189680230865486
Energy: 1.330109485355641
Energy: 1.3189680230875898
Energy: 1.330109485355641
Energy: 1.279858852964774
Energy: 1.6077353773775498
Energy: 1.2798588529658153
Energy: 1.607735377377029
Energy: 1.2798588529642532
Energy: 1.6077353773775498
Energy: 1.2798588529658153
Energy: 1.3913009633280626
Energy: 1.2592322740665345
Energy: 1.391300963331186
Energy: 1.2592322740675759
Energy: 1.391300963330145
Energy: 1.259232274067055
Energy: 1.3913009633296245
Energy: 1.2889153928095811
Energy: 1.2569916402652024
Energy: 1.2889153928090604
Energy: 1.2569916402662435
Energy: 1.2889153928101016
Energy: 1.2569916402657229
Energy: 1.2889153928101016
Energy: 1.3174012353428386
Energy: 1.3231460608765118
Energy: 1.3174012353428386
Energy: 1.3231460608765118
Energy: 1.3174012353438798
Energy: 1.3231460608770322
Energy: 1.3174012353428386
Energy: 1.2581257095853682
Energy: 1.5929086868056908
Energy: 1.2581257095853682
Energy: 1.5929086868056908
Energy: 1.2581257095853682
Energy: 1.5929086868051703
Energy: 1.2581257095848477
Energy: 1.2915053541886425
Energy: 1.3069975197063988
Energy: 1.2915053541876016
Energy: 1.3069975197053576
Energy: 1.2915053541876016
Energy: 1.3069975197053576
Energy: 1.291505354189684
Energy: 1.2785965955474794
Energy: 1.2509604623560069
Energy: 1.2785965955469587
Energy: 1.250960462354966
Energy: 1.2785965955459178
Energy: 1.2509604623565278
Energy: 1.2785965955469587
Energy: 1.3223253700304813
Energy: 1.6570137474622626
Energy: 1.3223253700299606
Energy: 1.6570137474627833
Energy: 1.3223253700299606
Energy: 1.6570137474617421
Energy: 1.3223253700304813
Energy: 1.306864743261196
Energy: 1.2531515520394958
Energy: 1.3068647432617164
Energy: 1.2531515520384544
Energy: 1.3068647432617164
Energy: 1.2531515520394958
Energy: 1.306864743262237
Energy: 1.348958102903485
Energy: 1.3228118839698149
Energy: 1.3489581029024436
Energy: 1.3228118839718972
Energy: 1.3489581029014024
Energy: 1.3228118839703353
Energy: 1.3489581029024436

minimum gb energy = 1.2506552708006984 eV
minimum distance =  2.06359356887363 Angstroms
sigma value = 365


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

Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.48954129124130646
Energy: 0.5474800717467412
Energy: 3.3807700747799947
Energy: 1.595426985575621
Energy: 2.6958828592346133
Energy: 1.5954269855744474
Energy: 2.586635802855359
Energy: 1.5954269855744474
Energy: 2.5866358028494902
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 3.0609628303879415
Energy: 1.595426985575621
Energy: 2.650813013735412
Energy: 1.595426985575621
Energy: 2.69588285923576
Energy: 1.5954269855744474
Energy: 2.586635802855359
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 2.586635802855359
Energy: 1.595426985575621
Energy: 2.5866358028530114
Energy: 1.595426985575621
Energy: 2.5866358028530114
Energy: 1.595426985575621
Energy: 2.5866358028530114
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 2.650813013735412
Energy: 1.595426985575621
Energy: 2.69588285923576
Energy: 1.5954269855744474
Energy: 2.586635802854185
Energy: 1.595426985575621
Energy: 2.586635802850664
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717479148
Energy: 0.4895412912424802
Energy: 0.5474800717479148
Energy: 0.4895412912424802
Energy: 0.5474800717479148
Energy: 2.695882859236934
Energy: 1.595426985575621
Energy: 2.586635802855359
Energy: 1.595426985575621
Energy: 2.586635802856533
Energy: 1.595426985575621
Energy: 2.586635802856533
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717479148
Energy: 0.4895412912424802
Energy: 0.5474800717479148
Energy: 0.4895412912424802
Energy: 0.5474800717479148
Energy: 2.586635802854185
Energy: 1.595426985575621
Energy: 2.5866358028530114
Energy: 1.595426985575621
Energy: 2.586635802856533
Energy: 1.595426985575621
Energy: 2.5866358028530114
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 2.586635802854185
Energy: 1.5954269855744474
Energy: 2.586635802854185
Energy: 1.5954269855744474
Energy: 2.5866358028530114
Energy: 1.5954269855744474
Energy: 2.5866358028530114
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717479148
Energy: 0.4895412912424802
Energy: 0.5474800717479148
Energy: 0.4895412912424802
Energy: 0.5474800717479148
Energy: 2.586635802855359
Energy: 1.595426985575621
Energy: 2.586635802855359
Energy: 1.595426985575621
Energy: 2.5866358028530114
Energy: 1.595426985575621
Energy: 2.586635802856533
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717479148
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 2.5866358028530114
Energy: 1.5954269855744474
Energy: 2.586635802856533
Energy: 1.5954269855744474
Energy: 2.586635802857707
Energy: 1.5954269855744474
Energy: 2.586635802854185
Energy: 0.5474800717467412
Energy: 0.48954129124130646
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 0.4895412912424802
Energy: 0.5474800717467412
Energy: 2.586635802850664
Energy: 1.5954269855744474
Energy: 2.586635802855359
Energy: 1.595426985575621
Energy: 2.586635802851838
Energy: 1.5954269855744474
Energy: 2.586635802854185

minimum gb energy = 0.48954129124130646 eV
minimum distance =  2.0772534358957 Angstroms
sigma value = 23