Model name: model_name=Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Al Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=4.049994595348835 cohesive_energy=3.360264143322612 mass=26.981538 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 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: -5.87828410947289e-10 eV ======================================== theta = 0.0 ======================================== Energy: 0.011705506418752752 Energy: 0.20027986176154483 Energy: 0.20027986176154483 Energy: 0.011705506419904425 Energy: 0.20027986176039314 Energy: 0.20027986176039314 Energy: 0.011705506418752752 Energy: 0.2002798617626965 Energy: 0.20027986176154483 Energy: 0.011705506418752752 Energy: 0.19998648468162042 Energy: 0.012071371266405657 Energy: 0.20076389588552007 Energy: 0.19998648468162042 Energy: 0.012071371266405657 Energy: 0.20076389588552007 Energy: 0.19998648468162042 Energy: 0.012071371266405657 Energy: 0.20076389588436838 Energy: 0.19998648468162042 Energy: 0.7003395767844113 Energy: 0.012243712171915859 Energy: 0.0898153240721261 Energy: 0.7583360113654223 Energy: 0.0898153240721261 Energy: 0.012243712173067531 Energy: 0.18483578589462293 Energy: 0.1746343210442711 Energy: 0.012243712173067531 Energy: 0.8109819792998683 Energy: 0.19998648468162042 Energy: 0.20076389588436838 Energy: 0.012071371266405657 Energy: 0.19998648468162042 Energy: 0.20076389588436838 Energy: 0.012071371266405657 Energy: 0.19998648468162042 Energy: 0.20076389588436838 Energy: 0.012071371266405657 Energy: 0.19998648468162042 Energy: 0.011705506418752752 Energy: 0.20027986176154483 Energy: 0.2002798617626965 Energy: 0.011705506419904425 Energy: 0.20027986176154483 Energy: 0.20027986176039314 Energy: 0.011705506418752752 Energy: 0.20027986176154483 Energy: 0.20027986176039314 Energy: 0.011705506418752752 Energy: 0.19998648468162042 Energy: 0.012071371266405657 Energy: 0.20076389588552007 Energy: 0.19998648468162042 Energy: 0.012071371266405657 Energy: 0.20076389588552007 Energy: 0.19998648468162042 Energy: 0.012071371266405657 Energy: 0.20076389588436838 Energy: 0.19998648468162042 Energy: 0.5917862843081216 Energy: 0.012243712171915859 Energy: 0.3422134575741633 Energy: 0.5917863315598344 Energy: 0.012243712171915859 Energy: 0.1746343210442711 Energy: 0.5917846813943285 Energy: 0.012243712171915859 Energy: 0.08981532407327777 Energy: 0.5917864508938182 minimum gb energy = 0.011705506418752752 eV minimum distance = 2.65113933707312 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: 0.4779416986768052 Energy: 0.6133868480256245 Energy: 0.6132195896841042 Energy: 0.4529467180059387 Energy: 0.6133868480261887 Energy: 0.6132195896841042 Energy: 0.47794169867652314 Energy: 0.6133868480267528 Energy: 0.6132195896841042 Energy: 0.4529467180065028 Energy: 0.5287834264709969 Energy: 0.46126462447430705 Energy: 0.5986335723922728 Energy: 0.5287834264715611 Energy: 0.46126462447430705 Energy: 0.598633572392555 Energy: 0.5287834264709969 Energy: 0.46126462447430705 Energy: 0.5986335723919907 Energy: 0.5287834264729716 Energy: 0.5563487337640741 Energy: 0.5787284576561913 Energy: 0.6093235504657338 Energy: 0.5676977089625843 Energy: 0.5787284576564734 Energy: 0.6093235325092348 Energy: 0.5563487337652027 Energy: 0.5787284576561913 Energy: 0.6093236554639382 Energy: 0.5676977089625843 Energy: 0.623137839228676 Energy: 0.568428901869059 Energy: 0.4537231963693635 Energy: 0.6231378392289582 Energy: 0.5684289018668023 Energy: 0.4537231963690814 Energy: 0.6231378392283939 Energy: 0.5684289018679307 Energy: 0.4537231963696456 Energy: 0.623137839228676 Energy: 0.43586252000532494 Energy: 0.6256959408806826 Energy: 0.6072576823143248 Energy: 0.4358625200050428 Energy: 0.609771988686111 Energy: 0.6100242042949555 Energy: 0.4358625200050428 Energy: 0.6256959408809647 Energy: 0.607257682314889 Energy: 0.4358625200050428 Energy: 0.6292955706924187 Energy: 0.45973039439844615 Energy: 0.5282308078070477 Energy: 0.6292955706921366 Energy: 0.45973039439901037 Energy: 0.5282308078067656 Energy: 0.6292955706921366 Energy: 0.4597303943992924 Energy: 0.5282308078067656 Energy: 0.6292955706927007 Energy: 0.591139708937042 Energy: 0.5184480022651352 Energy: 0.6176794524119259 Energy: 0.5911397089364778 Energy: 0.5184480022659815 Energy: 0.6176794524113617 Energy: 0.5911397089367598 Energy: 0.5184480022656994 Energy: 0.6176794524113617 Energy: 0.591139708937042 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Energy: 0.6132195896838222 Energy: 0.4529467180059387 Energy: 0.6133868480256245 Energy: 0.6132195896843863 Energy: 0.4529467180065028 Energy: 0.5287834264701506 Energy: 0.46126462447430705 Energy: 0.5986335723922728 Energy: 0.5287834264704326 Energy: 0.46126462447458916 Energy: 0.598633572392555 Energy: 0.5287834264698686 Energy: 0.461264624474025 Energy: 0.5986335723922728 Energy: 0.5287834264715611 Energy: 0.5315713899426742 Energy: 0.5787284576564734 Energy: 0.609323534818052 Energy: 0.5373899784145678 Energy: 0.5787284576564734 Energy: 0.609323522804216 Energy: 0.5315713899432384 Energy: 0.5787284576564734 Energy: 0.6093236080110848 Energy: 0.5373899784185172 Energy: 0.6231378392289582 Energy: 0.5684289018668023 Energy: 0.4537231963693635 Energy: 0.623137839228676 Energy: 0.5684289018684949 Energy: 0.4537231963690814 Energy: 0.6231378392278297 Energy: 0.5684289018673665 Energy: 0.4537231963696456 Energy: 0.623137839228112 minimum gb energy = 0.4358625200050428 eV minimum distance = 2.54540768432748 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: 0.5811410540404591 Energy: 0.46605962110079385 Energy: 0.4704304088782096 Energy: 0.5697905742135758 Energy: 0.46605962110079385 Energy: 0.47043040887958615 Energy: 0.5811410540390827 Energy: 0.46605962110217036 Energy: 0.47043040887958615 Energy: 0.5697905742121993 Energy: 0.4705136233005462 Energy: 0.5173681053890964 Energy: 0.47007800533893657 Energy: 0.4705136233005462 Energy: 0.5173681053890964 Energy: 0.47007800533893657 Energy: 0.4705136232991696 Energy: 0.5173681053890964 Energy: 0.4700780053403131 Energy: 0.4705136232991696 Energy: 0.5285380722397801 Energy: 0.5319222276030652 Energy: 0.4708423099876986 Energy: 0.5333440017261678 Energy: 0.5319222276030652 Energy: 0.47084230998632215 Energy: 0.5285380722397801 Energy: 0.5319222276016887 Energy: 0.47084230998632215 Energy: 0.5333440017261678 Energy: 0.5681189964624657 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0.5090623156711558 Energy: 0.5396639340829573 Energy: 0.5743589013035456 Energy: 0.5090623156711558 Energy: 0.5289830661936127 Energy: 0.5738364826424797 Energy: 0.6083888087598425 Energy: 0.5289830661952636 Energy: 0.5738364826424797 Energy: 0.6083888087598425 Energy: 0.5289830661936127 Energy: 0.5738364826441306 Energy: 0.6083888087598425 Energy: 0.5289830661936127 minimum gb energy = 0.5078126747204319 eV minimum distance = 2.56666716937379 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 0.5214934496368003 Energy: 0.5300371750966035 Energy: 0.5300499601450419 Energy: 0.5214934496368003 Energy: 0.5300371750966035 Energy: 0.5300499601456434 Energy: 0.5214934496368003 Energy: 0.5300371750966035 Energy: 0.5300499601450419 Energy: 0.5214934496368003 Energy: 0.6261354419169463 Energy: 0.5153183780700191 Energy: 0.5698858280379873 Energy: 0.6261354419163447 Energy: 0.5153183780700191 Energy: 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0.5228936513719366 Energy: 0.5635806062654832 Energy: 0.5224768499451635 Energy: 0.5228936513725382 Energy: 0.5279268943064456 Energy: 0.5298077523117776 Energy: 0.5562188784286186 Energy: 0.5279268943064456 Energy: 0.5298077523117776 Energy: 0.5562188784292199 Energy: 0.527926894307047 Energy: 0.5298077523123791 Energy: 0.5562188784304228 Energy: 0.5279268943052426 minimum gb energy = 0.5068889294210901 eV minimum distance = 2.56913943950466 Angstroms sigma value = 33