Model name: model_name=Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_000
a1: a1=[1, -1, 0]
a2: a2=[1, 1, -2]
a3: a3=[1, 1, 1]
Species: species=Mo
Lattice type: short_name=bcc
Lattice constant (meters) and cohesive energy (J): a=3.082927376031875
cohesive_energy=6.489023164852002
mass=95.95
Min. tilt angle (degrees): theta_min=0.0
Max. tilt angle (degrees): theta_max=60.0
Max. denominator: max_denominator=8
Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5
Min. number unit cell repetitions along x direction: x_repeat=1
Min. number unit cell repetitions along z direction: z_repeat=1
Min. cell height (Angstroms): min_cell_height=10.0
Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25


Isolated atom energy: 0.0 eV

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

Energy: 0.021125304771428027
Energy: -0.4615683776946764
Energy: 0.021125304771075954
Energy: -0.4615683776950285
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Energy: -0.4615683776946764
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Energy: 0.48289972271278975
Energy: -0.5218400001302629
Energy: 0.48289972232672296
Energy: -0.5218400001312801

minimum gb energy = -0.8037650824169216 eV
minimum distance =  2.58751919934588 Angstroms
sigma value = 5


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

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minimum gb energy = -0.23845338941528954 eV
minimum distance =  2.4716227444618 Angstroms
sigma value = 401


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

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Energy: -0.4023378078803678
Energy: -0.04068056291527155
Energy: -0.4023378078808453
Energy: -0.0406805629171811
Energy: -0.4023378078784583
Energy: -0.04068056291288461
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Energy: 0.021090861247757574
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Energy: 0.021090861248712345
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Energy: 0.021090861245848025
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Energy: -0.04407985446577126
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Energy: -0.04407985446577126
Energy: -0.42611611927547405
Energy: -0.04407985446577126
Energy: -0.42962014062189896
Energy: -0.04407985446624864

minimum gb energy = -0.4636657687801042 eV
minimum distance =  2.54901383123495 Angstroms
sigma value = 311


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

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Energy: 0.5185543338940236
Energy: 0.5860529022338717
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Energy: 0.5175310071129602
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Energy: 0.5175310071113065
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Energy: 0.19300723055228738
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Energy: 0.19300723055173613
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Energy: 0.19300723055173613
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Energy: 0.4205108090851778
Energy: 0.34176156278747133
Energy: 0.4205108090851778
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Energy: 0.4205108090857291
Energy: 0.34176156278747133
Energy: 0.4205108090857291
Energy: 0.6342948762721273
Energy: 0.5760312719136903
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Energy: 0.5760312719158952
Energy: 0.6342948762726784
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Energy: 0.6298339235972421
Energy: 0.27079110832815834
Energy: 0.46627650358659983
Energy: 0.2708772253427856
Energy: 0.4666154967487831
Energy: 0.27079110832926084
Energy: 0.46627650358659983
Energy: 0.2708772253422343
Energy: 0.25924774546311063
Energy: 0.28250881825378954
Energy: 0.25925283608201066
Energy: 0.2827697503630777
Energy: 0.25924774546145685
Energy: 0.28250881825268703
Energy: 0.2592528360825619
Energy: 0.4141473151919926
Energy: 0.43014913429415313
Energy: 0.4141473151919926
Energy: 0.4301491342936019
Energy: 0.4141473151908901
Energy: 0.43014913429415313
Energy: 0.41414731519033887
Energy: 0.423343815778344
Energy: 0.5332165790447992
Energy: 0.5188343537752144
Energy: 0.4097986211697998
Energy: 0.42334381577779273
Energy: 0.5332165790470043
Energy: 0.518834353774663
Energy: 0.21640041656328426
Energy: 0.20184436601165787
Energy: 0.21640041656438672
Energy: 0.2018443660133116
Energy: 0.216400416562733
Energy: 0.2018443660122091
Energy: 0.21640041656163056

minimum gb energy = 0.19300723055173613 eV
minimum distance =  2.50728011941799 Angstroms
sigma value = 39


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

Energy: 0.2541085280512102
Energy: 0.21244403919937238
Energy: 0.25410854049758835
Energy: 0.21244403920067353
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Energy: 0.029627784861915283
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Energy: 0.19876746150266597
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Energy: 0.1987674615286295
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Energy: 0.11539702413404458
Energy: -0.05260804608396586
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Energy: -0.05260804608396586
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Energy: -0.05260804608461643
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Energy: 0.26739334045011526
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Energy: 0.26739334045076585
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Energy: 0.267393340452067
Energy: 0.11492575011791363
Energy: 0.26739334045011526
Energy: 0.15175560967848306
Energy: -0.011745028500433045
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Energy: -0.011745028499782477
Energy: 0.15175560967913362
Energy: -0.011745028498481342
Energy: 0.15175560967848306
Energy: 0.24492487019264617
Energy: -0.016120610102989465
Energy: 0.24492487019199558
Energy: -0.01612061010494117
Energy: 0.24492487019329673
Energy: -0.01612061010494117
Energy: 0.24492487019329673
Energy: 0.2541085234518101
Energy: 0.21244403919807126
Energy: 0.2541085133054868
Energy: 0.2124440391987218
Energy: 0.2541085932391655
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Energy: 0.2541085509014185
Energy: 0.168332284115314
Energy: 0.0507687300595606
Energy: 0.16833228411596457
Energy: 0.0507687300595606
Energy: 0.16833228411401285
Energy: 0.0507687300595606
Energy: 0.16833228411726572

minimum gb energy = -0.06296835062924155 eV
minimum distance =  2.4843034972763 Angstroms
sigma value = 21


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

Energy: 0.5065073294045466
Energy: 0.6624128715274513
Energy: 0.5065073294242906
Energy: 0.6624433852638889
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Energy: 0.3164409388767485
Energy: 0.23447979586395304
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Energy: 0.3538659011623261
Energy: 0.36818077889764655
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Energy: 0.36819581683341573
Energy: 0.35386590116469535
Energy: 0.3679390326125185
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Energy: 0.3669352876992526
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Energy: 0.36694291379198374
Energy: 0.23014750963787364

minimum gb energy = 0.21746623414267 eV
minimum distance =  2.53244701360801 Angstroms
sigma value = 113


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

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Energy: -0.2780039184457762

minimum gb energy = -0.5266908058275266 eV
minimum distance =  2.51787488290674 Angstroms
sigma value = 365


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

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Energy: 0.32969940568406175
Energy: 1.2000524771239094
Energy: 0.32969940568108047
Energy: 1.6016999162219376
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Energy: -0.28333408730359627
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Energy: 1.0445521102257653
Energy: 0.3296994056820743
Energy: 1.0445521237160067
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Energy: 1.0445521336333208

minimum gb energy = -0.3097949313466985 eV
minimum distance =  2.46279444454232 Angstroms
sigma value = 23