Model name: model_name=MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000
a1: a1=[1, 0, 0]
a2: a2=[0, 1, 0]
a3: a3=[0, 0, 1]
Species: species=Ni
Lattice type: short_name=fcc
Lattice constant (meters) and cohesive energy (J): a=3.521392315626145
cohesive_energy=4.790376740862582
mass=58.6934
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=90.0
Max. denominator: max_denominator=8
Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[2.8342664873123397e-19, 3.4936422810350395e-19, 4.11603983804502e-19, 4.621526566072019e-19, 5.046375744109799e-19, 5.411351581335e-19, 5.72909525138988e-19, 6.008066246901959e-19, 6.254224664949719e-19, 6.471992513043e-19, 6.664798449178559e-19, 6.835302086568839e-19, 6.985666363669739e-19, 7.117701740077679e-19, 7.23289824006228e-19, 7.33250556139806e-19, 7.41761318419614e-19, 7.48918241443692e-19, 7.54804638397008e-19, 7.59491005051458e-19, 7.630414284724019e-19, 7.65516791371932e-19, 7.669683634023359e-19, 7.674426076859999e-19, 7.669331155163879e-19, 7.6528768011327e-19, 7.623092337506639e-19, 7.577670629932739e-19, 7.513823891067839e-19, 7.4282676588122395e-19, 7.317044556879959e-19, 7.175380098901679e-19, 6.997506448994999e-19, 6.77635800820398e-19, 6.503331088004039e-19, 6.16775519201274e-19, 5.75634827593422e-19, 5.25243168100854e-19, 4.634888719199579e-19, 3.87665862715908e-19, 2.94274986720048e-19, 1.78721201346066e-19, 3.4898771659451395e-20, -1.454505615820854e-19, -3.73690075937526e-19, -6.65787704611968e-19, -1.0447409307921839e-18, -1.5445912014207719e-18, -2.2174445049886798e-18, -3.1463544738492e-18, -4.47024904828974e-18, -6.436408170001859e-18, -9.52151143113324e-18, -1.47490773307821e-17]
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: 0.019471706044651368
Energy: -5.652987885971609
Energy: -3.909664256974207
Energy: -1.6459255367009207
Energy: -5.6413815815992825
Energy: -3.363662082322608
Energy: -1.6805901141624435
Energy: -3.3857624469627745
Energy: -3.7999018079673146
Energy: -1.6327917301573565
Energy: 0.019471706044651368
Energy: -5.728665747355916
Energy: -1.6426990945757052
Energy: -3.2294394898752787
Energy: -5.569151236591589
Energy: -3.485215336393771

minimum gb energy = -5.728665747355916 eV
minimum distance =  2.33796935416332 Angstroms
sigma value = 1


========================================
theta = 14.250032697803595
========================================

Energy: -4.736377607808053
Energy: -5.898261467651031
Energy: -6.052115730516453
Energy: -5.854676111610306
Energy: -5.766718922003232
Energy: -5.538913215507386
Energy: -5.698170099689121
Energy: -5.558935278986253
Energy: -6.015904776506718
Energy: -5.830354052528433
Energy: -4.700350506908502
Energy: -5.865198115885047
Energy: -5.708547996417062
Energy: -5.43146328991838
Energy: -5.732062512424975
Energy: -5.418330240297488
Energy: -5.070228304151091
Energy: -5.774249006953299
Energy: -5.901157211849103
Energy: -5.727301247854299
Energy: -5.677378062547801
Energy: -5.308233163397729
Energy: -5.8644742598703
Energy: -5.308225232040416
Energy: -5.932876060673221
Energy: -5.7639858716007435
Energy: -5.18810511475166
Energy: -5.7639858466530285
Energy: -5.907133827984092
Energy: -5.27837557473683
Energy: -5.858272172012639
Energy: -5.278229578546729
Energy: -5.783775107554328
Energy: -5.594671249430528
Energy: -5.755727282202502
Energy: -5.471848815139756
Energy: -5.856252998159375
Energy: -5.552504796133344
Energy: -5.89974898086055
Energy: -5.542238785596563
Energy: -5.620223144466574
Energy: -5.726701149466269
Energy: -5.731512107051387
Energy: -5.7266979399190845
Energy: -5.9478909243547
Energy: -5.587044087506627
Energy: -5.872213823113041
Energy: -5.5543361881234805
Energy: -6.026584554160076
Energy: -5.565495015154273
Energy: -5.618709090496913
Energy: -5.565566369772087
Energy: -5.738950369947617
Energy: -5.479399472418746
Energy: -5.819117028187636
Energy: -5.552800804969457
Energy: -5.457761038759352
Energy: -5.641688734855973
Energy: -6.03293237897961
Energy: -5.641705791396374
Energy: -5.801249667663567
Energy: -5.697036863189242
Energy: -5.823123005913187
Energy: -5.672254890043974
Energy: -6.020765115486766
Energy: -5.798421178484768
Energy: -5.360862517800428
Energy: -5.775041852723235
Energy: -5.80412942853245
Energy: -5.597175279617564
Energy: -5.592964603930872
Energy: -5.597175437372903
Energy: -5.190190664164554
Energy: -5.7673679425523785
Energy: -6.016809803245672
Energy: -5.767356119452956
Energy: -5.655823723961224
Energy: -5.617679888920584
Energy: -5.783653813804731
Energy: -5.615823185815871
Energy: -5.971005864036039
Energy: -5.734945088166138
Energy: -5.558450012273332
Energy: -5.735417998654754
Energy: -5.85642413163935
Energy: -5.661594665461091
Energy: -5.73488798674114
Energy: -5.661597831952729
Energy: -5.3946536494759165
Energy: -5.697497662498568
Energy: -5.860808123592626
Energy: -5.695989051236871
Energy: -5.740544785181733
Energy: -5.586489172436145
Energy: -5.867948191594789
Energy: -5.571348188103593
Energy: -5.787037062073834
Energy: -5.545387866664096
Energy: -5.623365216696141
Energy: -5.528133684965342
Energy: -6.056373049968813
Energy: -5.637841517549396
Energy: -5.793196500796184
Energy: -5.637882268849968
Energy: -5.373966488825937
Energy: -5.660696046598262
Energy: -5.794483529792524
Energy: -5.669068159980859
Energy: -5.8593329578019375
Energy: -5.574900713938844
Energy: -5.876665283097555
Energy: -5.574909680213517
Energy: -5.71106541098969
Energy: -5.617093951961136
Energy: -5.8807574212956615
Energy: -5.585074180876357
Energy: -5.885621301763902
Energy: -5.608058458335551
Energy: -5.938527727790764
Energy: -5.6080430815043725
Energy: -6.015002069978741
Energy: -5.7280421847193335
Energy: -5.505601592425583
Energy: -5.728056744362646
Energy: -5.855766149602442
Energy: -5.773071003011184
Energy: -5.766386863042747
Energy: -5.665713027008806
Energy: -5.50436489604197
Energy: -5.743591856227191
Energy: -5.882061285255389
Energy: -5.7507637755829055

minimum gb energy = -6.056373049968813 eV
minimum distance =  2.22094959333806 Angstroms
sigma value = 1


========================================
theta = 16.26020470831196
========================================

Energy: -3.7006655340273267
Energy: -4.958374484876149
Energy: -5.199494882469488
Energy: -4.987200491654262
Energy: -4.789619987565405
Energy: -4.763466761655455
Energy: -5.034071479130899
Energy: -4.686628560672659
Energy: -5.188196004653218
Energy: -4.800882856146482
Energy: -4.089490158060571
Energy: -4.8008806723558966
Energy: -4.9268321681915515
Energy: -4.727409439043419
Energy: -4.7848721603280815
Energy: -4.678998135716335
Energy: -3.970371625811801
Energy: -4.835863124034028
Energy: -5.023460714822024
Energy: -4.835877654765514
Energy: -4.8414387079766525
Energy: -4.400015147146374
Energy: -4.996767677984424
Energy: -4.376717138225276
Energy: -4.972677317250154
Energy: -4.66498813076446
Energy: -4.592416239918868
Energy: -4.563779463426973
Energy: -4.8983031553039735
Energy: -4.426834963731895
Energy: -5.079788329668729
Energy: -4.426835701316031
Energy: -4.723661616505574
Energy: -4.688775591540459
Energy: -4.78627521097844
Energy: -4.688775984266273
Energy: -5.007478290044765
Energy: -4.435418789675822
Energy: -5.023964531593854
Energy: -4.435421270992654
Energy: -4.523683438957486
Energy: -4.674530213434706
Energy: -4.965407476453931
Energy: -4.675712017835884
Energy: -4.914739771551452
Energy: -4.666695241530724
Energy: -4.9080817796604475
Energy: -4.666697568588539
Energy: -5.047939887302861
Energy: -4.761903678734783
Energy: -4.581703085320188
Energy: -4.734610572524331
Energy: -4.888468651660032
Energy: -4.788479563130637
Energy: -4.981802255571333
Energy: -4.752986394843497
Energy: -4.487243036983555
Energy: -4.949764559453694
Energy: -5.092136278520448
Energy: -5.0310313471928065
Energy: -4.64245927093471
Energy: -4.813886735845538
Energy: -4.947959623558715
Energy: -4.761677221655461
Energy: -5.020289969193422
Energy: -4.832955441258815
Energy: -4.61398036213337
Energy: -4.820133910533982
Energy: -5.023079973502423
Energy: -4.896737279097678
Energy: -4.828380745028758
Energy: -4.871181378122747
Energy: -4.623264474117493
Energy: -4.7515725748994955
Energy: -5.109227585887349
Energy: -4.775086843464056
Energy: -4.860432050885904
Energy: -4.939455317318874
Energy: -5.072836971739993
Energy: -4.908679629874458
Energy: -5.0539532785056664
Energy: -4.53468530000975
Energy: -4.617734267283552
Energy: -4.534682556938762
Energy: -4.892787162480065
Energy: -4.679997244193666
Energy: -5.024855183143293
Energy: -4.6799972428086205
Energy: -4.6620262266716415
Energy: -4.630975828235622
Energy: -4.97700905354684
Energy: -4.631043651028616
Energy: -5.0102765085924705
Energy: -4.716168713633832
Energy: -4.92804828040425
Energy: -4.750293004067224
Energy: -4.803527287666787
Energy: -4.59660649659552
Energy: -4.8071687313185265
Energy: -4.667746307602091
Energy: -4.880302511912698
Energy: -4.649589617239522
Energy: -4.987761728716242
Energy: -4.649606534254463
Energy: -5.059096009962695
Energy: -4.827975035689015
Energy: -4.647314304549734
Energy: -4.80574858390088
Energy: -4.786882850075324
Energy: -4.787049021105204
Energy: -4.904034522433632
Energy: -4.787868537102286
Energy: -4.661124494408935
Energy: -4.8562546323197955
Energy: -5.224394319315675
Energy: -4.856014385683723

minimum gb energy = -5.224394319315675 eV
minimum distance =  2.23024610649811 Angstroms
sigma value = 25


========================================
theta = 18.924644416051233
========================================

Energy: -3.015542614206268
Energy: -4.103911576930144
Energy: -4.2413992136025875
Energy: -4.0640875529042555
Energy: -4.120372802815046
Energy: -3.54290855851499
Energy: -4.057665851938082
Energy: -3.5429080023098014
Energy: -4.285900437465572
Energy: -4.100773281016087
Energy: -3.0892022288364567
Energy: -4.100903399417457
Energy: -4.185263064995276
Energy: -3.8022890923393367
Energy: -3.984795566031036
Energy: -3.8591792442601607
Energy: -3.5188346487047997
Energy: -3.960688358059688
Energy: -4.1776660606214895
Energy: -3.9377179104765476
Energy: -4.061576412074233
Energy: -3.4867611146733752
Energy: -4.177446355348276
Energy: -3.434706239392038
Energy: -4.0707191831872604
Energy: -3.7108698104801667
Energy: -3.8500505490948473
Energy: -3.7108697138183295
Energy: -4.061884515739497
Energy: -3.4536954469041996
Energy: -4.11267707957831
Energy: -3.42722867211274
Energy: -3.804040878343604
Energy: -3.771898783360769
Energy: -3.688365719332474
Energy: -3.771948286674092
Energy: -4.09440211388318
Energy: -3.4889694548006944
Energy: -4.01661251518124
Energy: -3.4884307192254957
Energy: -3.961991609495313
Energy: -3.952365211753835
Energy: -4.070659511154236
Energy: -3.9523662194826747
Energy: -4.157709302577565
Energy: -3.8258230389019032
Energy: -4.12275731272606
Energy: -3.819785358779246
Energy: -4.239987740980199
Energy: -4.142003636111424
Energy: -3.77794999024329
Energy: -4.141999851580522
Energy: -4.092296961637629
Energy: -4.00037433500486
Energy: -4.114824594881485
Energy: -3.9556933790445012
Energy: -3.4270409333480467
Energy: -4.066045964447462
Energy: -4.232759725222578
Energy: -4.054082443641981
Energy: -3.9171764601981907
Energy: -3.933067133479929
Energy: -4.26971450323466
Energy: -3.9016200314565737
Energy: -4.267308358041421
Energy: -3.9996061233759783
Energy: -3.603070241875155
Energy: -3.9893804106533812
Energy: -4.170704462866983
Energy: -4.058817250368549
Energy: -4.074596904302806
Energy: -4.058983108767253
Energy: -3.7423549053980643
Energy: -3.71940087843483
Energy: -4.046738645460854
Energy: -3.768262184749987
Energy: -4.058635354146459
Energy: -3.6688257229405905
Energy: -4.040364866222659
Energy: -3.723540415948424
Energy: -3.971760432833442
Energy: -3.6627852485459584
Energy: -3.725134052033195
Energy: -3.6627804695747996
Energy: -4.113068394191861
Energy: -3.518671950679992
Energy: -4.030073568340758
Energy: -3.518669008001254
Energy: -4.077381289377653
Energy: -3.9461692331191185
Energy: -3.986436153737581
Energy: -3.9618241836181953
Energy: -4.0184379643540735
Energy: -3.955849024888884
Energy: -4.144163300692725
Energy: -3.9558106711559433
Energy: -3.7892779567483457
Energy: -4.099054707407177
Energy: -4.112832946142365
Energy: -4.099081718591768

minimum gb energy = -4.285900437465572 eV
minimum distance =  2.22243669683195 Angstroms
sigma value = 9


========================================
theta = 22.619864948040426
========================================

Energy: -2.444089733920728
Energy: -3.136363965192107
Energy: -3.2725325887101113
Energy: -3.106273686149483
Energy: -3.3640104938765685
Energy: -2.8809329878770145
Energy: -3.198314058820583
Energy: -2.8809287048153047
Energy: -3.4853500601759606
Energy: -3.2095997298722403
Energy: -2.6498300503867824
Energy: -3.233304066118206
Energy: -3.491566175599779
Energy: -2.9899212747712123
Energy: -3.0731723541914406
Energy: -2.989791413760177
Energy: -2.6770483234602693
Energy: -2.9957387015746773
Energy: -3.14391655844289
Energy: -2.9956984967712623
Energy: -3.2119222634348437
Energy: -2.5710567443663104
Energy: -3.28164479147632
Energy: -2.65485977540907
Energy: -2.9485144838462856
Energy: -2.806518938678609
Energy: -3.0486897597812685
Energy: -2.8068089050096336
Energy: -3.177046978647364
Energy: -2.7725621710095982
Energy: -3.1637779796803387
Energy: -2.79671856426645
Energy: -3.1943037335584936
Energy: -3.0225178718299937
Energy: -3.153229727553157
Energy: -3.028655683389135
Energy: -3.1580153367081887
Energy: -3.0271306489178653
Energy: -3.299696813306525
Energy: -3.0268070322320155
Energy: -2.7809440582724227
Energy: -3.125314819838343
Energy: -3.271267804067314
Energy: -3.144763267724094
Energy: -3.2325412333199965
Energy: -3.312294543731119
Energy: -3.1695863340050487
Energy: -3.321423479208207
Energy: -3.361110137789176
Energy: -3.06340818787741
Energy: -2.853513899897158
Energy: -3.088823232767799
Energy: -3.328928209534265
Energy: -3.295338338526456
Energy: -2.990407438278579
Energy: -3.3009823148459105
Energy: -2.8003412145575934
Energy: -2.975306801887763
Energy: -3.231973398853201
Energy: -2.975316722155967
Energy: -3.1770605249515103
Energy: -3.0451735265594557
Energy: -3.2447873675256833
Energy: -3.0477603005541236
Energy: -2.9470620711723576
Energy: -2.8533760435395394
Energy: -2.899613092411193
Energy: -2.8527728821670557
Energy: -2.968338782975572
Energy: -2.852242291823226
Energy: -3.1379377012021505
Energy: -2.8522499601905094
Energy: -3.2219620274194622
Energy: -2.9675653756795364
Energy: -3.248978186830402
Energy: -2.989746682220267
Energy: -3.1926524191537484
Energy: -3.164589833197734
Energy: -3.3062152646102265
Energy: -3.1382357696737597
Energy: -2.849298759209151
Energy: -3.132989048912887
Energy: -3.403114080511102
Energy: -3.132987949052497

minimum gb energy = -3.491566175599779 eV
minimum distance =  2.20825848977222 Angstroms
sigma value = 25


========================================
theta = 28.072486935852957
========================================

Energy: -3.5079281614298896
Energy: -3.921835399848041
Energy: -3.8686837993316905
Energy: -3.922436363757706
Energy: -4.0918586833135455
Energy: -3.6914535897269367
Energy: -3.946038122402699
Energy: -3.655299208981141
Energy: -3.9079862843111353
Energy: -3.9533734593057734
Energy: -3.4326867783751043
Energy: -3.9533725094517664
Energy: -4.090922216571147
Energy: -3.7474237888939204
Energy: -3.9216464863831577
Energy: -3.7489228000994372
Energy: -3.6955949572314766
Energy: -3.6333005098654243
Energy: -3.965018242445525
Energy: -3.6137627457789554
Energy: -3.944956908292463
Energy: -3.372018190312857
Energy: -4.04223251988508
Energy: -3.372308773962263
Energy: -3.8423402517542353
Energy: -3.853940553464042
Energy: -3.684300915816092
Energy: -3.853940428150326
Energy: -4.078621950036951
Energy: -3.5243247233518455
Energy: -4.029205031256504
Energy: -3.5243247654954484
Energy: -4.080162571599069
Energy: -3.912465645224952
Energy: -4.021898276232408
Energy: -3.9439684555429833
Energy: -4.028054598569909
Energy: -3.9195773003622048
Energy: -4.109934828918822
Energy: -3.991105450622867
Energy: -3.6201360249896526
Energy: -3.9022540863352524
Energy: -4.071685359809691
Energy: -3.913187014218385
Energy: -3.8416441556061733
Energy: -3.8254553680419523
Energy: -4.102669576079711
Energy: -3.825454989926044
Energy: -3.897997006893059
Energy: -3.6934554803133572
Energy: -3.7705895060772936
Energy: -3.7037988832407915
Energy: -4.01561999744641
Energy: -3.7156809409227542
Energy: -3.9703631230508023
Energy: -3.7446470610851335
Energy: -3.653426522368039
Energy: -3.782808925869662
Energy: -3.728999746798584
Energy: -3.7508195127846724
Energy: -3.9652396784546498
Energy: -3.6595316147101427
Energy: -3.816724221668124
Energy: -3.65954807676578
Energy: -4.137545629570609
Energy: -3.9579572818641084
Energy: -4.00944942282797
Energy: -3.957957303680958

minimum gb energy = -4.137545629570609 eV
minimum distance =  2.22235303722483 Angstroms
sigma value = 17


========================================
theta = 31.890791801845708
========================================

Energy: -4.186511250498976
Energy: -4.772932706531968
Energy: -4.9159258564185855
Energy: -4.930769227626548
Energy: -4.807845281604174
Energy: -4.563646745670465
Energy: -4.925884528573519
Energy: -4.612869653949932
Energy: -4.693355553898485
Energy: -4.683633659926362
Energy: -4.409374862434609
Energy: -4.683633700902447
Energy: -4.836661331681474
Energy: -4.5251683082127405
Energy: -4.852471357588522
Energy: -4.525168393818382
Energy: -4.666019183711253
Energy: -4.559145760125279
Energy: -4.707674706803943
Energy: -4.559325281035326
Energy: -4.915746806849392
Energy: -4.3479441498352625
Energy: -4.915849861737372
Energy: -4.347944223798338
Energy: -4.708322333833652
Energy: -4.804938930028552
Energy: -4.796798869861923
Energy: -4.805057378058135
Energy: -4.950363193125961
Energy: -4.751223061690231
Energy: -4.885028537332506
Energy: -4.751223062537742
Energy: -4.823136597534286
Energy: -4.85441736389565
Energy: -4.540419278886201
Energy: -4.905785929704122
Energy: -5.047007344460659
Energy: -5.026554194330442
Energy: -4.813320593125508
Energy: -5.026553067016742
Energy: -4.642525992092521
Energy: -4.539348869896773
Energy: -4.808046863484129
Energy: -4.537586492914033
Energy: -5.0041625893259125
Energy: -4.652742263626532
Energy: -4.828926448062555
Energy: -4.652762267077066
Energy: -4.8364377393955635
Energy: -4.655901711842728
Energy: -4.773105287633839
Energy: -4.655901807231831
Energy: -4.939648864326142
Energy: -4.502602593711838
Energy: -4.893850253347503
Energy: -4.502523166330867
Energy: -4.993490913483135
Energy: -4.819005268504332
Energy: -4.8580542838556475
Energy: -4.822279357264671
Energy: -5.069535243509295
Energy: -4.861319721744522
Energy: -4.76660031102078
Energy: -4.8613161892390995
Energy: -4.795803923856282
Energy: -4.7102937812925205
Energy: -4.789342020396638
Energy: -4.710293749291452
Energy: -4.863890371995188
Energy: -4.805602328483459
Energy: -4.8484363359812575
Energy: -4.851506774345689
Energy: -4.913987792177793
Energy: -4.532788213314291
Energy: -4.889982313326667
Energy: -4.5327519586728355
Energy: -4.584845717480835
Energy: -4.423143964702923
Energy: -4.845191278191496
Energy: -4.423146569037394
Energy: -4.839364557762224
Energy: -4.7649609872230485
Energy: -4.879218935395111
Energy: -4.781604038226454
Energy: -4.938681021486257
Energy: -4.589424033221622
Energy: -4.420046645719491
Energy: -4.589857898365286
Energy: -4.745509325413623
Energy: -4.779945582493335
Energy: -4.996964468777261
Energy: -4.775370543281905
Energy: -4.399740993588056
Energy: -4.730484458392713
Energy: -4.745877565105057
Energy: -4.730484497718325
Energy: -4.904276571823531
Energy: -4.506406716865652
Energy: -4.982135426757271
Energy: -4.508071789686174
Energy: -4.693709472051743
Energy: -4.622669714158523
Energy: -4.6809967019323775
Energy: -4.592741194033753
Energy: -5.051082952602328
Energy: -4.438562262019054
Energy: -4.841241094418697
Energy: -4.414004245812464
Energy: -4.563815204390402
Energy: -4.582971316754006
Energy: -4.7402623460568165
Energy: -4.558687326282925
Energy: -4.747904483462432
Energy: -4.706683561722777
Energy: -4.922431752978366
Energy: -4.706684378903352
Energy: -4.343005128272618
Energy: -4.74626306526758
Energy: -4.866661258327691
Energy: -4.746276410241969

minimum gb energy = -5.069535243509295 eV
minimum distance =  2.20732308617151 Angstroms
sigma value = 53


========================================
theta = 36.86989764584402
========================================

Energy: -3.0349795448269457
Energy: -3.6846979035049507
Energy: -3.700470291000139
Energy: -3.639910607845024
Energy: -4.044473433998533
Energy: -3.5522324995904238
Energy: -4.001153265903788
Energy: -3.55154054940115
Energy: -3.9756535863172253
Energy: -3.710693295680758
Energy: -3.576083515217844
Energy: -3.728893186947029
Energy: -4.0934017364056485
Energy: -3.4533131508468355
Energy: -3.9082874878928777
Energy: -3.4614005933237126
Energy: -3.873183887215196
Energy: -3.6070589935809694
Energy: -3.8429746568216387
Energy: -3.6065684255393355
Energy: -3.9427704093155285
Energy: -3.4538517619908284
Energy: -3.970059160587803
Energy: -3.4821814141775445
Energy: -3.9383397080232845
Energy: -3.5938969301017125
Energy: -3.7858914567603796
Energy: -3.557504321950998
Energy: -4.097535119670034
Energy: -3.6520805976185846
Energy: -3.778161024435276
Energy: -3.6521091017278335
Energy: -4.065996372888511
Energy: -3.7462696068060266
Energy: -3.7839543159514553
Energy: -3.7538301744076437
Energy: -4.065836875342782
Energy: -3.8434604310609055
Energy: -3.821480253754784
Energy: -3.843414102818588
Energy: -3.7604721299630914
Energy: -3.786395227948338
Energy: -3.98609221315866
Energy: -3.7667242366276685
Energy: -4.089884334336156
Energy: -3.6853953002148194
Energy: -3.763154446464759
Energy: -3.683680933792834
Energy: -3.857062462881527
Energy: -3.7937878594234733
Energy: -4.044687604566373
Energy: -3.7593332824636523

minimum gb energy = -4.097535119670034 eV
minimum distance =  2.22260871220046 Angstroms
sigma value = 9


========================================
theta = 41.112090439166934
========================================

Energy: -5.278739514132343
Energy: -5.609931962961224
Energy: -5.673107441387524
Energy: -5.517785794792035
Energy: -5.606503373787432
Energy: -5.1798274600637475
Energy: -5.756278758013189
Energy: -5.180435527842576
Energy: -5.764053864326939
Energy: -5.390950917886154
Energy: -5.4001605014456056
Energy: -5.390919865242102
Energy: -5.736300101533349
Energy: -5.273696109268571
Energy: -5.604194828622874
Energy: -5.178400400106192
Energy: -5.81803914366731
Energy: -5.409609923628675
Energy: -5.840665273492063
Energy: -5.45880843019482
Energy: -5.7528389500781145
Energy: -5.149448229145549
Energy: -6.077051559476973
Energy: -5.150000078398516
Energy: -5.420999037381719
Energy: -5.553499364756392
Energy: -5.698700845680233
Energy: -5.559307953398688
Energy: -5.4829833502288015
Energy: -5.661691796816866
Energy: -5.788935534069628
Energy: -5.681349162443597
Energy: -5.694660994870603
Energy: -5.323200544217046
Energy: -5.826088275080788
Energy: -5.3232093935127525
Energy: -5.615571042836752
Energy: -5.531546281106027
Energy: -5.792165233411215
Energy: -5.531547538723562
Energy: -5.779702338460898
Energy: -5.907738409681186
Energy: -5.4001527606064
Energy: -5.78983707996835
Energy: -5.661275097654132
Energy: -5.3833517119062435
Energy: -5.70186221022987
Energy: -5.384427475855229
Energy: -5.6864843220178125
Energy: -5.2315556293000975
Energy: -5.532901938869926
Energy: -5.231503891531212
Energy: -5.599038883845328
Energy: -5.471300700775846
Energy: -5.829408659276982
Energy: -5.4473689004813926
Energy: -5.697169190597217
Energy: -5.1686476452292025
Energy: -5.816577414544713
Energy: -5.166421151247184
Energy: -5.765030002888642
Energy: -5.673857101120372
Energy: -5.905332632209705
Energy: -5.669202197878662
Energy: -5.996436723900602
Energy: -5.220674901931666
Energy: -5.6472492701970936
Energy: -5.354148708999981
Energy: -5.741406683747371
Energy: -5.667655340555951
Energy: -5.241863733886212
Energy: -5.736832461016397
Energy: -5.604078288691662
Energy: -5.17804138310845
Energy: -5.418487172023931
Energy: -5.215340788161393
Energy: -5.445755855243628
Energy: -5.481072459600994
Energy: -5.7216801864172515
Energy: -5.481058377167536
Energy: -5.590958395592187
Energy: -5.7849720946292065
Energy: -5.677536072269313
Energy: -5.657834809801716
Energy: -5.853212824818068
Energy: -5.4315293316368525
Energy: -5.768354986103254
Energy: -5.435973809732956
Energy: -5.800972449296481
Energy: -5.167606534089571
Energy: -5.633399022384236
Energy: -5.168588014604179
Energy: -5.759950372049957
Energy: -5.477376212406468
Energy: -5.371258523848002
Energy: -5.477368472546117
Energy: -5.940063381584384
Energy: -5.751645259992212
Energy: -5.508710809973017
Energy: -5.815403589248052
Energy: -5.673943671690881
Energy: -5.393345646439114
Energy: -5.68986550447752
Energy: -5.393346205459515
Energy: -5.733891168014609
Energy: -5.501085769865602
Energy: -5.608843402481739
Energy: -5.501112688892249
Energy: -5.533502616490781
Energy: -5.804867525993268
Energy: -5.848673580544265
Energy: -5.804352070359919
Energy: -5.497606964913247
Energy: -5.488036560258031
Energy: -5.813526355980256
Energy: -5.484906485005852
Energy: -5.478589495627038
Energy: -5.218989936006379
Energy: -5.59363097938269
Energy: -5.219030130822683
Energy: -5.842045760212151
Energy: -5.655168429410503
Energy: -5.6073969332534
Energy: -5.655159267554154
Energy: -5.827018067272217
Energy: -5.197697173463781
Energy: -5.653398503670031
Energy: -5.168561405133323
Energy: -5.854101859022114
Energy: -5.601316051465324
Energy: -5.863524712785359
Energy: -5.601419842768087
Energy: -5.510873300539517
Energy: -5.22882470381239
Energy: -6.11831545922361
Energy: -5.274592020812345
Energy: -5.307694444827977
Energy: -5.875151420923268
Energy: -5.773088672423194
Energy: -5.8742866192135095

minimum gb energy = -6.11831545922361 eV
minimum distance =  2.18430815162292 Angstroms
sigma value = 73


========================================
theta = 43.60281897270362
========================================

Energy: -2.6971313087404982
Energy: -2.827106565622573
Energy: -2.991923702168703
Energy: -2.6216570977904206
Energy: -2.8605751087720215
Energy: -2.5466861142192094
Energy: -2.9621650880833
Energy: -2.5215119446408747
Energy: -3.129120646190406
Energy: -2.7675185397802498
Energy: -2.9259726458147184
Energy: -2.7634060416520136
Energy: -3.245273904918944
Energy: -2.6591499108123076
Energy: -2.8754900394859355
Energy: -2.6360023191950597
Energy: -3.1760724269206615
Energy: -2.794070234496536
Energy: -3.0376305941358313
Energy: -2.7675170973942373
Energy: -2.938523091513002
Energy: -2.5395428923594596
Energy: -3.250452817963851
Energy: -2.550129909692031
Energy: -2.6695662743429414
Energy: -2.7450845841897342
Energy: -3.07078549261772
Energy: -2.744998470686746
Energy: -2.8320673487852503
Energy: -2.916979297334883
Energy: -3.1641627815223896
Energy: -2.855226606413329
Energy: -3.0700087160193292
Energy: -2.7072498487993175
Energy: -3.0802998980498684
Energy: -2.694887560991396
Energy: -3.017051278251925
Energy: -2.6053429682267777
Energy: -3.113355506058229
Energy: -2.6220637364526245
Energy: -3.188999410939045
Energy: -2.978251968145116
Energy: -2.592994278602239
Energy: -3.0092945183141087
Energy: -2.952308705243409
Energy: -2.8331853296812146
Energy: -2.8308257274504474
Energy: -2.8063381050834186
Energy: -3.1636524811872566
Energy: -2.592371231826603
Energy: -2.954920174959431
Energy: -2.5923577107895284
Energy: -3.0017212844336796
Energy: -2.7484311087162916
Energy: -3.2319542302484283
Energy: -2.800610096886909
Energy: -2.9881792673112724
Energy: -2.436496113694593
Energy: -3.2134179392201925
Energy: -2.4364989276250717
Energy: -3.0199264830808894
Energy: -2.7027278853124135
Energy: -3.1291579071627367
Energy: -2.7091311903973216
Energy: -3.307483992377581
Energy: -2.530465082036325
Energy: -2.988964064472655
Energy: -2.5304650541385247
Energy: -2.91311518334336
Energy: -2.777080506030299
Energy: -2.453603862901734
Energy: -2.7770792125360946
Energy: -3.1612285618159155
Energy: -2.6075069147270487
Energy: -2.895434083279798
Energy: -2.6075177498071342
Energy: -2.7862238242353556
Energy: -2.538830313303334
Energy: -3.119383751546406
Energy: -2.5418581899773316
Energy: -3.0801631106460787
Energy: -2.67927239230599
Energy: -3.219345263630291
Energy: -2.6797823623482895
Energy: -3.103483765850986
Energy: -2.979639223260314
Energy: -3.2028092803977826
Energy: -2.9796393752580235

minimum gb energy = -3.307483992377581 eV
minimum distance =  2.20773400557799 Angstroms
sigma value = 7


========================================
theta = 46.39718102729638
========================================

Energy: -4.003366602210638
Energy: -4.768202670963164
Energy: -4.8801156782587185
Energy: -4.583111421998119
Energy: -4.896581118663187
Energy: -4.63057003165652
Energy: -5.0494038411761
Energy: -4.578033154492283
Energy: -5.272700087049083
Energy: -4.8202907440840495
Energy: -5.000094117604025
Energy: -4.820291767990188
Energy: -5.422210541066017
Energy: -4.71885915921504
Energy: -5.04572120863011
Energy: -4.718859161878584
Energy: -5.229699018804098
Energy: -5.123608432144776
Energy: -5.2142490569521645
Energy: -5.123597841163841
Energy: -4.998924163587138
Energy: -4.67980262405451
Energy: -5.318678233876414
Energy: -4.670418751334961
Energy: -4.9912628513202
Energy: -4.667591050427666
Energy: -5.016450373432078
Energy: -4.6643426889656565
Energy: -4.956655328212515
Energy: -4.980155009299865
Energy: -5.374913863074996
Energy: -5.048344054602107
Energy: -5.133094016378015
Energy: -4.822652895655249
Energy: -5.046365043503961
Energy: -4.808901832123055
Energy: -4.903749922255173
Energy: -4.578928337446523
Energy: -5.041612297295661
Energy: -4.578926929127675
Energy: -5.139734482284596
Energy: -4.807643973896988
Energy: -4.634212740520312
Energy: -4.807628479006693
Energy: -5.120826806253325
Energy: -4.97326768921194
Energy: -4.817928116161219
Energy: -4.984908478680861
Energy: -5.2347132178701266
Energy: -4.7850293715641605
Energy: -4.970443574091712
Energy: -4.78502936734565
Energy: -5.064758399475279
Energy: -4.607445741176905
Energy: -5.144867148641349
Energy: -4.6074380171349345
Energy: -4.983483961895445
Energy: -4.815768566660243
Energy: -5.306117439380424
Energy: -4.837835145464597
Energy: -4.556256680111365
Energy: -5.050188269908628
Energy: -5.227409180687909
Energy: -5.050179566642762
Energy: -4.6642943448382335
Energy: -4.854984642652861
Energy: -5.079661405636836
Energy: -4.949800506353011
Energy: -5.061690728129828
Energy: -4.72550738265863
Energy: -4.879982140538919
Energy: -4.725444937619184
Energy: -5.1958950438191795
Energy: -4.898897958078839
Energy: -5.114411639612209
Energy: -4.89889824826226
Energy: -5.418985231242927
Energy: -4.970505067347454
Energy: -4.852972474634968
Energy: -4.970496560202673
Energy: -4.959830580077733
Energy: -4.569855736882641
Energy: -5.17972960718519
Energy: -4.56985567621119
Energy: -4.902283853989699
Energy: -4.5562655795615035
Energy: -4.903524274563919
Energy: -4.556116207034318
Energy: -4.969325486342788
Energy: -5.029391711828011
Energy: -5.211941014094828
Energy: -5.0294039285737355
Energy: -4.973240624073613
Energy: -4.894346325781193
Energy: -5.302726724357229
Energy: -4.918589264034073
Energy: -4.992513707759598
Energy: -4.927726546311367
Energy: -5.230760600930192
Energy: -4.933740679739784
Energy: -5.26629813510386
Energy: -4.846365508799758
Energy: -4.903048430259724
Energy: -4.836538325537093
Energy: -5.005946498620202
Energy: -4.858395571028855
Energy: -4.362650126780377
Energy: -4.898783823923449
Energy: -5.283989843181438
Energy: -4.965477200975033
Energy: -4.857447112788051
Energy: -4.964874827444554
Energy: -4.981944786385961
Energy: -4.813927782065305
Energy: -5.157134334849389
Energy: -4.813942036668039
Energy: -5.110059593335539
Energy: -4.613977144600646
Energy: -5.546530060300051
Energy: -4.6139766380078
Energy: -4.8252425990112
Energy: -4.983886428167841
Energy: -5.272042683373502
Energy: -4.9838857160286665

minimum gb energy = -5.546530060300051 eV
minimum distance =  2.18892304253448 Angstroms
sigma value = 29


========================================
theta = 53.13010235415598
========================================

Energy: -2.933261052429433
Energy: -2.712833048867568
Energy: -3.0825084929651902
Energy: -2.7020324166261758
Energy: -3.2633147502119133
Energy: -2.8704330533847346
Energy: -3.197480698946071
Energy: -2.7933639675059205
Energy: -3.2870845608764294
Energy: -2.892145817897211
Energy: -3.1389737057170413
Energy: -2.8818375080136325
Energy: -3.2163327813862206
Energy: -2.730021078610878
Energy: -3.337966072638471
Energy: -2.745424988618273
Energy: -3.2569029344605913
Energy: -2.8860825534240595
Energy: -3.147136438136328
Energy: -2.879802541948212
Energy: -3.2645255722376514
Energy: -3.047969488211148
Energy: -3.179120406866258
Energy: -3.0646213919082914
Energy: -3.108461382949534
Energy: -3.0256526183475256
Energy: -3.214175524806276
Energy: -2.95757192919722
Energy: -3.2312675996127083
Energy: -2.8256504879179545
Energy: -3.178786098984386
Energy: -2.817159118204356
Energy: -3.083286055372582
Energy: -2.7193030863443126
Energy: -3.0879558313988733
Energy: -2.7141651621018656

minimum gb energy = -3.337966072638471 eV
minimum distance =  2.24206230661539 Angstroms
sigma value = 5


========================================
theta = 59.48976259388444
========================================

Energy: -4.752624489273941
Energy: -5.287413127483796
Energy: -5.352241507541978
Energy: -5.502878807941777
Energy: -5.027959386598101
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Energy: -5.463497794462283
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Energy: -5.245282797037464
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Energy: -5.323874322042808
Energy: -5.534767297495045
Energy: -5.011059392131734
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Energy: -4.955765293693217
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Energy: -5.7262552160238815
Energy: -5.3853266256317385
Energy: -5.725339278001344
Energy: -5.926387067642852
Energy: -5.492302424813628
Energy: -5.384551029613963
Energy: -5.4676429236144815
Energy: -5.128277818287633
Energy: -5.501316048515248
Energy: -4.982918235905081
Energy: -5.4285842197955505
Energy: -5.414498138015297
Energy: -5.220429799401677
Energy: -5.467580339805903
Energy: -5.220425143613918
Energy: -5.475048639808645
Energy: -5.311376869126668
Energy: -5.998237349624627
Energy: -5.3115022015971824
Energy: -5.145957841119395
Energy: -5.5862715028674135
Energy: -5.767428857373899
Energy: -5.586280781680003
Energy: -4.561993610290784
Energy: -5.4680580013512845
Energy: -5.6931789070367715
Energy: -5.468015316819385

minimum gb energy = -5.998237349624627 eV
minimum distance =  2.17992435523854 Angstroms
sigma value = 1


========================================
theta = 61.92751306414704
========================================

Energy: -2.8032530478840827
Energy: -3.4701433054742745
Energy: -3.8762873566184437
Energy: -3.5684403851424236
Energy: -3.2917233292735975
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Energy: -3.702855924444103
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Energy: -3.702737894581544
Energy: -3.4757281117062337
Energy: -3.579270908388793
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Energy: -4.081452264657121
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Energy: -3.6260864815728233
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Energy: -3.8206470567965445
Energy: -4.212382230545529
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Energy: -3.101599574312383
Energy: -3.9028704579222206
Energy: -4.183655047767073
Energy: -4.024553686441625
Energy: -3.3590178308550396
Energy: -4.017442593822227
Energy: -4.074039630874866
Energy: -3.5121924635715973
Energy: -3.07841279111756
Energy: -3.5121463980253114
Energy: -3.180220443331711
Energy: -3.7603592149286666
Energy: -3.284307730916216
Energy: -3.6706001632912333
Energy: -3.381325964665062
Energy: -3.32618759773641
Energy: -4.0762812824000605
Energy: -3.3181795053542067
Energy: -3.228799722339722
Energy: -3.851148208687556
Energy: -4.160354172631204
Energy: -3.851148207649416
Energy: -3.2450946623489147
Energy: -3.8845361254376685
Energy: -4.20649000540906
Energy: -3.889093004271167
Energy: -3.209334755805638
Energy: -3.835206332304029
Energy: -3.729241746784508
Energy: -3.818695767482732
Energy: -3.4752987250704033
Energy: -3.5075648511490325
Energy: -3.723890995876113
Energy: -3.507590875237223
Energy: -4.086530053650209
Energy: -3.580464486096387
Energy: -3.639114408692064
Energy: -3.581352406417938
Energy: -4.173254343652107
Energy: -3.4836839676047378
Energy: -3.501737833036181
Energy: -3.4836991116353198
Energy: -3.6264606416939653
Energy: -3.5932439728678545
Energy: -2.630897258007609
Energy: -3.584208934178487
Energy: -4.215457925905765
Energy: -3.8494871432309976
Energy: -3.2156613161768988
Energy: -3.8434461450911472
Energy: -4.153908420365811
Energy: -3.7952944813908482
Energy: -3.222327981767421
Energy: -3.795293790131143
Energy: -3.6104759173521015
Energy: -2.843045277911939
Energy: -3.1637845916858436
Energy: -2.9063137252226556
Energy: -3.726433101087598
Energy: -3.48060082963284
Energy: -3.5550715719352475
Energy: -3.4610839846093286
Energy: -3.710153427126155
Energy: -3.7255136029735536
Energy: -4.205067614628134
Energy: -3.7231196253265795
Energy: -3.2449254917764794
Energy: -3.8411994260221722
Energy: -4.279859300468222
Energy: -3.841199433802099
Energy: -3.192399517468204
Energy: -3.893648198783491
Energy: -4.212418420783199
Energy: -3.905547867568602

minimum gb energy = -4.279859300468222 eV
minimum distance =  2.21982636225641 Angstroms
sigma value = 17


========================================
theta = 64.01076641616699
========================================

Energy: -5.9378664043195855
Energy: -6.775054393796264
Energy: -7.008144904593646
Energy: -6.999851142961691
Energy: -6.327860052752841
Energy: -7.309235403659854
Energy: -7.271419933113613
Energy: -7.280617127147902
Energy: -6.875820668722328
Energy: -6.914454878616131
Energy: -7.236050975114938
Energy: -6.914466404456198
Energy: -6.883177220920507
Energy: -6.712361369054861
Energy: -6.903555398594501
Energy: -6.648837989664539
Energy: -6.659899206315684
Energy: -7.0119501880816
Energy: -6.502892382809131
Energy: -7.011946740094204
Energy: -7.589678727167521
Energy: -7.194209648717779
Energy: -6.139892966565677
Energy: -7.190674711523224
Energy: -7.6208689249011625
Energy: -7.405234861665946
Energy: -6.380948340857101
Energy: -7.405235210567833
Energy: -7.384566094358696
Energy: -6.971094728961688
Energy: -6.220645569063261
Energy: -6.971437137152884
Energy: -6.620618580252926
Energy: -6.985254726262442
Energy: -6.402029362902834
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Energy: -7.051457676942724
Energy: -6.614472358608698
Energy: -7.01381080364706
Energy: -6.614467503534437
Energy: -6.543981999995703
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Energy: -7.368396915534242
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Energy: -7.109004669736602
Energy: -6.423844912347813
Energy: -7.438872019378056
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Energy: -7.438875566427905
Energy: -6.755523332344576
Energy: -7.038513928606009
Energy: -7.516028745603502
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Energy: -6.8102662406891294
Energy: -7.328798380747432
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Energy: -7.347762064989453
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Energy: -6.299998533863829
Energy: -7.152000571116845
Energy: -7.252118002670372
Energy: -6.951070748725809
Energy: -6.823664093063241
Energy: -6.951107732380763
Energy: -6.9567303779636
Energy: -6.701487130218879
Energy: -6.885470122520401
Energy: -6.701491543839065
Energy: -6.410385048208756
Energy: -6.961972957538803
Energy: -6.710855081550957
Energy: -6.961778725263301
Energy: -6.290167418166726
Energy: -7.141350874472082
Energy: -7.593636908502463
Energy: -7.141318627320689
Energy: -6.20688588001484
Energy: -7.299014014455177
Energy: -7.551585571937513
Energy: -7.29901400807776
Energy: -6.040348179829459
Energy: -7.0439383530719155
Energy: -7.344733448723171
Energy: -7.040368795502954
Energy: -6.536930522133251
Energy: -6.774494487468283
Energy: -6.58319682588221
Energy: -6.784549188368585
Energy: -7.120364500269901
Energy: -6.71403479670412
Energy: -7.219362404966753
Energy: -6.714067000655523
Energy: -7.4022471793139015
Energy: -6.8771892638086225
Energy: -6.530164814750716
Energy: -6.877128195658034
Energy: -7.1125116894631955
Energy: -7.153423305801768
Energy: -6.247177873807508
Energy: -7.079721660668687
Energy: -7.435185174338355
Energy: -6.926474403311424
Energy: -6.303732929884891
Energy: -6.954929431923088
Energy: -7.522144247426902
Energy: -7.36581324299469
Energy: -6.402374759219923
Energy: -7.365812226151914
Energy: -7.579341796810252
Energy: -6.936611678668369
Energy: -6.861082436647805
Energy: -6.936599839610111
Energy: -6.709407207279991
Energy: -6.925948514215979
Energy: -6.351551898930347
Energy: -6.9259593718556305
Energy: -6.330072211282399
Energy: -6.631486787299389
Energy: -7.295012810476667
Energy: -6.6318116316520515
Energy: -6.178359714795955
Energy: -7.174427520278583
Energy: -7.4669012787885025
Energy: -7.174430205330354
Energy: -6.2332390406826805
Energy: -7.185330231052994
Energy: -7.452170793294667
Energy: -7.185330457732879

minimum gb energy = -7.6208689249011625 eV
minimum distance =  2.21840641185725 Angstroms
sigma value = 89


========================================
theta = 67.38013505195957
========================================

Energy: -1.9073354569526073
Energy: -2.88621037109614
Energy: -3.868433412862134
Energy: -3.2694796692503854
Energy: -2.850838773970307
Energy: -3.5795509327814896
Energy: -3.303681630730498
Energy: -3.533203716938482
Energy: -3.762312377974017
Energy: -3.4514662136115373
Energy: -3.310578877394844
Energy: -3.4686638310672713
Energy: -3.6548754873125993
Energy: -3.3422196093361562
Energy: -3.18855956134871
Energy: -3.335486162648937
Energy: -3.459437752970487
Energy: -3.6226757765313664
Energy: -3.089703209946506
Energy: -3.6226647899379394
Energy: -3.6807415518599624
Energy: -3.3939104743179542
Energy: -2.993921431036221
Energy: -3.394045523137289
Energy: -3.740208525946415
Energy: -3.640509261340833
Energy: -3.008392424289837
Energy: -3.667051062838778
Energy: -3.881926636477488
Energy: -3.5905051580029386
Energy: -2.8553431045816677
Energy: -3.61612187073519
Energy: -3.206518294689489
Energy: -3.369195934223584
Energy: -2.858014320366994
Energy: -3.38299106446884
Energy: -2.923328924446718
Energy: -3.4341135043685456
Energy: -3.9649330620390004
Energy: -3.4132429943067204
Energy: -3.0544734211024
Energy: -3.3346060475380948
Energy: -3.655655589605362
Energy: -3.3558429952290227
Energy: -3.0582218340761242
Energy: -3.4839766178796
Energy: -4.052776307460223
Energy: -3.4439139925517193
Energy: -2.9190743144725544
Energy: -3.8196274776228587
Energy: -3.998367298024874
Energy: -3.7714151862431704
Energy: -2.659179360184772
Energy: -3.7356127870837232
Energy: -3.925552337576713
Energy: -3.735016631595667
Energy: -2.5198041833515776
Energy: -3.4758771037916962
Energy: -4.035166421727038
Energy: -3.5383396115952643

minimum gb energy = -4.052776307460223 eV
minimum distance =  2.23127420837393 Angstroms
sigma value = 13


========================================
theta = 71.07535558394876
========================================

Energy: -5.526037731117155
Energy: -6.030608685034656
Energy: -6.795647679284023
Energy: -6.445368314952169
Energy: -5.529264644856969
Energy: -6.69094702803214
Energy: -6.928277676885692
Energy: -6.690968159550314
Energy: -5.529653837074575
Energy: -6.388281860775118
Energy: -6.741412811936437
Energy: -6.388282356953257
Energy: -6.090239570259569
Energy: -5.958023728474215
Energy: -6.448634516321438
Energy: -5.956759600099367
Energy: -6.181078693348256
Energy: -6.243229151901699
Energy: -6.201871484279735
Energy: -6.243207989570886
Energy: -6.551847559510943
Energy: -6.231382551003161
Energy: -5.84286849945635
Energy: -6.231381843557575
Energy: -6.943590978440538
Energy: -6.599003587341884
Energy: -5.873239740418403
Energy: -6.598982677975235
Energy: -6.923613849911485
Energy: -6.840448825918083
Energy: -5.3018625015882215
Energy: -6.882856922741208
Energy: -7.1864528262470815
Energy: -6.7430905609326635
Energy: -5.1038996298084065
Energy: -6.752120344463611
Energy: -7.2505292680797035
Energy: -7.0178959627781765
Energy: -5.344662656341638
Energy: -7.056892528323446
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Energy: -5.900153188276246
Energy: -5.525388187493987
Energy: -5.900093731032142
Energy: -5.753553031481205
Energy: -6.315152389399112
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Energy: -6.280684531380941
Energy: -6.0944479422665045
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Energy: -5.920686565189176
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Energy: -5.420878196039
Energy: -6.940162342119717
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Energy: -5.698838585146588
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Energy: -7.0231073397804025
Energy: -5.291297861617841
Energy: -6.6320438366327465
Energy: -6.937739536335492
Energy: -6.6320438577116585
Energy: -5.374716242858628
Energy: -6.769764984695261
Energy: -6.7793918813845355
Energy: -6.769749158322332
Energy: -5.493656849552069
Energy: -6.323175403011606
Energy: -6.621128855541399
Energy: -6.323183248195148
Energy: -6.069107888795248
Energy: -5.868528558249019
Energy: -6.532432117489553
Energy: -5.829261278594533
Energy: -5.997373463671289
Energy: -6.001552699252269
Energy: -6.313565683802316
Energy: -6.001676595190669
Energy: -6.617998173416769
Energy: -6.074581708598066
Energy: -5.933195903070059
Energy: -6.07458170186617
Energy: -7.194631801436391
Energy: -6.3871879636159985
Energy: -5.367819837272615
Energy: -6.387294412970567
Energy: -6.811562523945703
Energy: -6.740418996608382
Energy: -5.7572677844020745
Energy: -6.8368917591134295
Energy: -7.235299773833078
Energy: -6.966097845294358
Energy: -5.418036838444305
Energy: -6.947994093121555
Energy: -7.29791609964351
Energy: -6.993827841291538
Energy: -5.379144117069583
Energy: -6.993984334191969
Energy: -7.021179999988497
Energy: -6.658229541397906
Energy: -5.607329107992962
Energy: -6.66799158787004
Energy: -5.963717696238184
Energy: -6.590532375979098
Energy: -5.751530432911374
Energy: -6.630361651965422
Energy: -6.62831038902366
Energy: -5.880836945635315
Energy: -5.869836778932191
Energy: -5.879585994190974
Energy: -5.777266894957889
Energy: -5.602013835403135
Energy: -6.21052040228795
Energy: -5.602013091544785
Energy: -5.381628134563179
Energy: -6.60873000225904
Energy: -6.276112669665896
Energy: -6.608424864505985
Energy: -5.572290884429412
Energy: -6.604749530017469
Energy: -6.998752889868919
Energy: -6.604749464488703
Energy: -5.529845447187882
Energy: -7.078305703046294
Energy: -7.149903272234692
Energy: -7.088988258049854
Energy: -5.3987750738559805
Energy: -6.583755570800038
Energy: -7.074737126966752
Energy: -6.5837524173712705

minimum gb energy = -7.29791609964351 eV
minimum distance =  2.19845032413742 Angstroms
sigma value = 37


========================================
theta = 73.73979529168804
========================================

Energy: -2.960954556184089
Energy: -2.9535964294441635
Energy: -3.738784072370656
Energy: -3.127813728621606
Energy: -2.61627299142078
Energy: -3.48548971010742
Energy: -3.8216684407565724
Energy: -3.4856504734205607
Energy: -2.914203341987337
Energy: -3.196539589334075
Energy: -3.654491230412022
Energy: -3.1816662611550535
Energy: -2.9595579114061463
Energy: -3.226869202594899
Energy: -3.445814935892396
Energy: -3.1947796861656936
Energy: -2.868247238117053
Energy: -3.2447859393509693
Energy: -3.4355305917997283
Energy: -3.235518752310986
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Energy: -3.1969053459162233
Energy: -2.5186622847421036
Energy: -3.195957595627921
Energy: -4.209324349646429
Energy: -3.510595134219135
Energy: -2.2819752293480775
Energy: -3.5249518342835255
Energy: -4.097235884332176
Energy: -3.5279804759395064
Energy: -2.386806775083066
Energy: -3.527981033306799
Energy: -4.3163007962692514
Energy: -3.798029482368456
Energy: -2.455448162660358
Energy: -3.79803390128396
Energy: -4.313122486414516
Energy: -3.9981199298262053
Energy: -2.1702205767897484
Energy: -4.010479232564574
Energy: -3.7387840710824594
Energy: -3.1644114620139505
Energy: -2.9591147714158734
Energy: -3.087356098306185
Energy: -3.879756537546002
Energy: -3.4857555638488176
Energy: -2.6162335525232874
Energy: -3.4854155374371336
Energy: -3.6746128333347494
Energy: -3.2102700016218626
Energy: -2.9142644894287266
Energy: -3.2006397569748786
Energy: -3.4462691384088004
Energy: -3.1850889621017795
Energy: -2.973035404835472
Energy: -3.206049324706317
Energy: -3.4355209838999685
Energy: -3.24091643567229
Energy: -2.868265132770306
Energy: -3.25988268514876
Energy: -2.539680411524041
Energy: -3.2120149433456953
Energy: -4.148814844133863
Energy: -3.238756659018228
Energy: -2.257425842743015
Energy: -3.522483503313199
Energy: -4.192695616738271
Energy: -3.5404047847486813
Energy: -2.382136897235036
Energy: -3.527980326271225
Energy: -4.088351775746031
Energy: -3.527980367950483
Energy: -2.456933999536787
Energy: -3.7979423202089393
Energy: -4.31574451466155
Energy: -3.8057924316473044
Energy: -2.2139615220560027
Energy: -3.9979913207460602
Energy: -4.313123639427674
Energy: -3.998021966723238

minimum gb energy = -4.3163007962692514 eV
minimum distance =  2.2423447330896 Angstroms
sigma value = 25


========================================
theta = 77.31961650818018
========================================

Energy: -3.431058060459697
Energy: -4.336347303992859
Energy: -4.910611900488457
Energy: -4.553320076308708
Energy: -3.5328511942860246
Energy: -4.663454303011085
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Energy: -4.656551521793328
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Energy: -4.140241006106499
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Energy: -4.847622126995878
Energy: -3.790200040032215
Energy: -4.76537855419956
Energy: -5.216693677443749
Energy: -4.997235495912829
Energy: -3.14707156511673
Energy: -4.997235482494079
Energy: -5.4133323029029645
Energy: -4.879832031507987
Energy: -3.113121712887962
Energy: -4.879841283096327
Energy: -4.776457704291077
Energy: -4.581467010972166
Energy: -3.249502943999952
Energy: -4.629284664076996
Energy: -4.700447502975324
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Energy: -4.596115043214923
Energy: -4.7268002690958095
Energy: -4.471040929040453
Energy: -3.7525653148677818
Energy: -4.467689746596316
Energy: -4.029256899679508
Energy: -4.377341357392047
Energy: -3.781977656972116
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Energy: -4.657037779881233
Energy: -3.9512107637509715
Energy: -3.9484884527050035
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Energy: -4.071136553942268
Energy: -4.005126974367281
Energy: -4.230041266128201
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Energy: -3.6205964929089327
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Energy: -4.352871780216469
Energy: -4.0615030115379005
Energy: -3.7860637162159367
Energy: -4.177686494103009
Energy: -4.599257320989891
Energy: -4.174114920979039
Energy: -3.2511066931681256
Energy: -4.403698385453194
Energy: -5.313363901407577
Energy: -4.441033359895147
Energy: -3.260787259635343
Energy: -4.639737819841089
Energy: -4.696038994480056
Energy: -4.639737447259793
Energy: -3.6267585703575898
Energy: -4.77519940973778
Energy: -5.094023127525587
Energy: -4.776875292208893
Energy: -3.2010789027775064
Energy: -4.8369506719767505
Energy: -5.2370482773880696
Energy: -4.836971239931498
Energy: -3.4788423075829114
Energy: -4.807631576169014
Energy: -5.276802714033097
Energy: -4.80763159129283

minimum gb energy = -5.4133323029029645 eV
minimum distance =  2.21896703118414 Angstroms
sigma value = 41


========================================
theta = 79.61114218453038
========================================

Energy: -4.364545925770426
Energy: -5.606420306072781
Energy: -6.0757203092474805
Energy: -5.227147301349888
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Energy: -5.420238143085875
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Energy: -5.373195030226626
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Energy: -5.4315140925717325
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Energy: -5.0991878259856644
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Energy: -5.44322807855592
Energy: -4.778661570545286
Energy: -5.559914328423231
Energy: -5.694887302594925
Energy: -5.471180390117067
Energy: -4.813715274766195
Energy: -5.266619505569832
Energy: -5.4352540403854235
Energy: -5.266618255242947
Energy: -4.891670091475914
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Energy: -5.866462927736085
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Energy: -4.504661751549286
Energy: -5.797190826698639
Energy: -6.0005423095349215
Energy: -5.770685597302281
Energy: -4.678625916548311
Energy: -5.955347742887049
Energy: -6.144774089672599
Energy: -5.941164498338808
Energy: -4.786280127492519
Energy: -6.061339999668928
Energy: -6.5150793964058975
Energy: -6.049296296244569
Energy: -4.461851288175336
Energy: -6.2563536804209745
Energy: -6.759762492693303
Energy: -6.291379010385031
Energy: -4.562642565241762
Energy: -6.358498862351021
Energy: -6.314496851675052
Energy: -6.358500049296286

minimum gb energy = -6.832170620064564 eV
minimum distance =  2.23040334195728 Angstroms
sigma value = 15


========================================
theta = 81.20258929000894
========================================

Energy: -5.697775062887212
Energy: -6.606309654923757
Energy: -7.238557661145451
Energy: -6.72206230388608
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Energy: -7.168429703522128
Energy: -5.477596007769734
Energy: -7.285232283587878
Energy: -7.566577495594973
Energy: -7.286369497235717

minimum gb energy = -7.683625726633259 eV
minimum distance =  2.21765095845405 Angstroms
sigma value = 85


========================================
theta = 82.3718503314193
========================================

Energy: -2.1679598574973715
Energy: -3.378935766695271
Energy: -3.773566110728746
Energy: -3.7676006415529706
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Energy: -3.2740406590227424
Energy: -3.4612124011959082
Energy: -3.0290037927128086
Energy: -3.47834621029302
Energy: -3.151023510394484
Energy: -3.469592614679362
Energy: -2.2808458098215567
Energy: -3.432812610143539
Energy: -3.4247099745096454
Energy: -3.4220989543623648
Energy: -2.255683011098776
Energy: -3.6550087723906173
Energy: -3.508052180811549
Energy: -3.6436193855196626
Energy: -2.4204210984900003
Energy: -3.5351189245776222
Energy: -3.896520133545076
Energy: -3.535111568048428
Energy: -2.056413929528237
Energy: -3.6104358786059803
Energy: -3.8894728765749766
Energy: -3.62523080163576
Energy: -2.1983603584808318
Energy: -3.7630217081441253
Energy: -3.99405538280494
Energy: -3.763022029898394
Energy: -2.5381604013595016
Energy: -3.7752383592998413
Energy: -4.166799320505048
Energy: -3.775238581343847
Energy: -1.930941008000719
Energy: -3.95686854473727
Energy: -4.153256313580929
Energy: -3.958023646870064
Energy: -2.2644663540344503
Energy: -3.895128910294657
Energy: -4.1477592385540305
Energy: -3.9384845677124907

minimum gb energy = -4.291860007418319 eV
minimum distance =  2.23143557473373 Angstroms
sigma value = 113


========================================
theta = 90.0
========================================

Energy: 0.022029720619192932
Energy: -2.696036815955717
Energy: -3.5368530302911445
Energy: -6.785406965594777
Energy: -3.347178729987091
Energy: -5.1640594240700155
Energy: -3.647170453699611
Energy: -5.156236981014926
Energy: -5.151583986206839
Energy: -4.923685126361559
Energy: -3.5144813808971955
Energy: -4.924402048785696
Energy: -5.073554489714782
Energy: -5.058196182682401
Energy: -3.4870900194988033
Energy: -5.163894891604597
Energy: -3.5415726236490026
Energy: -5.175696898573719
Energy: -3.5081198600721843
Energy: -5.142955490765491
Energy: -5.163088092656686
Energy: -4.983486114718357
Energy: -3.534644527878823
Energy: -4.983484754161878

minimum gb energy = -6.785406965594777 eV
minimum distance =  2.36161043643111 Angstroms
sigma value = 1