Model name: model_name=MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_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=4.044650807976723 cohesive_energy=3.360264253215876 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: 0.0 eV ======================================== theta = 0.0 ======================================== Energy: 0.011733846308308928 Energy: 0.17639383498662237 Energy: 0.17639383498662237 Energy: 0.011733846309463647 Energy: 0.17639383498662237 Energy: 0.17639383498662237 Energy: 0.011733846309463647 Energy: 0.17639383498662237 Energy: 0.17639383498777708 Energy: 0.011733846309463647 Energy: 0.17602593849825768 Energy: 0.012322485012866544 Energy: 0.1766738652877418 Energy: 0.17602593849825768 Energy: 0.012322485012866544 Energy: 0.1766738652877418 Energy: 0.17602593849825768 Energy: 0.012322485012866544 Energy: 0.1766738652877418 Energy: 0.17602593849825768 Energy: 0.4508724772908791 Energy: 0.09186396998774075 Energy: 0.2640856259333197 Energy: 0.890841383595059 Energy: 0.012496397292413931 Energy: 0.35838075229060884 Energy: 0.7399463214592352 Energy: 0.012496397293568648 Energy: 0.35838075229060884 Energy: 0.6737214277050401 Energy: 0.17602593849825768 Energy: 0.1766738652877418 Energy: 0.012322485012866544 Energy: 0.17602593849825768 Energy: 0.1766738652877418 Energy: 0.012322485012866544 Energy: 0.17602593849825768 Energy: 0.1766738652877418 Energy: 0.012322485012866544 Energy: 0.17602593849825768 Energy: 0.011733846309463647 Energy: 0.17639383498662237 Energy: 0.17639383498662237 Energy: 0.011733846309463647 Energy: 0.17639383498662237 Energy: 0.17639383498777708 Energy: 0.011733846309463647 Energy: 0.17639383498662237 Energy: 0.17639383498777708 Energy: 0.011733846309463647 Energy: 0.17602593849825768 Energy: 0.012322485012866544 Energy: 0.1766738652877418 Energy: 0.17602593849825768 Energy: 0.012322485012866544 Energy: 0.1766738652877418 Energy: 0.17602593849825768 Energy: 0.012322485012866544 Energy: 0.1766738652877418 Energy: 0.17602593849825768 Energy: 0.5971992844879503 Energy: 0.2641662916419874 Energy: 0.35850981767285695 Energy: 0.5971992844891051 Energy: 0.18152103493013022 Energy: 0.35850981767285695 Energy: 0.5971992844879503 Energy: 0.09186396998658602 Energy: 0.35850981767285695 Energy: 0.5971992844879503 minimum gb energy = 0.011733846308308928 eV minimum distance = 2.4006223101709 Angstroms sigma value = 3 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0.6075781455345203 Energy: 0.6312709186849048 Energy: 0.6098534096243912 Energy: 0.6075781455361755 Energy: 0.6312709186832496 Energy: 0.6098535198952825 Energy: 0.6075781455378307 Energy: 0.5955058701100142 Energy: 0.5920305901942347 Energy: 0.5979175415344692 Energy: 0.595505870108359 Energy: 0.5920305901925795 Energy: 0.5979175415129813 Energy: 0.5955058701100142 Energy: 0.5920305901925795 Energy: 0.597917541377312 Energy: 0.595505870108359 Energy: 0.6206262428011284 Energy: 0.6671205510007532 Energy: 0.6776967442270683 Energy: 0.6205054152475156 Energy: 0.667120550999098 Energy: 0.6776967442287234 Energy: 0.6206262428044389 Energy: 0.667120550999098 Energy: 0.6776967442270683 Energy: 0.6205054152491708 minimum gb energy = 0.5920305901925795 eV minimum distance = 2.51329907390442 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: 0.5780553934819198 Energy: 0.5796508187491873 Energy: 0.5798678050330943 Energy: 0.5780553934813167 Energy: 0.5796508187491873 Energy: 0.5798678050318884 Energy: 0.5780553934819198 Energy: 0.5796508187491873 Energy: 0.5798678050324914 Energy: 0.5780553934813167 Energy: 0.6660057629215378 Energy: 0.572241086399282 Energy: 0.5816733099601132 Energy: 0.6660057629215378 Energy: 0.572241086399885 Energy: 0.5816733099607162 Energy: 0.6660057629221408 Energy: 0.572241086399282 Energy: 0.5816733099607162 Energy: 0.6660057629227438 Energy: 0.6806060789325744 Energy: 0.5623033243228495 Energy: 0.6343354576793547 Energy: 0.6806060789319713 Energy: 0.5623033243228495 Energy: 0.6343354575895578 Energy: 0.6806060789325744 Energy: 0.5623033243228495 Energy: 0.6343354575648334 Energy: 0.6700187155194283 Energy: 0.6392316198741052 Energy: 0.6899453219371445 Energy: 0.6467981177793849 Energy: 0.6392316198747082 Energy: 0.6899453219377475 Energy: 0.6467981177793849 Energy: 0.6392316198741052 Energy: 0.6899453219371445 Energy: 0.6467981177793849 Energy: 0.6392316198747082 Energy: 0.6172399127388346 Energy: 0.5824793200808641 Energy: 0.787061934051899 Energy: 0.6172399127376286 Energy: 0.5824793200802612 Energy: 0.7870619340512961 Energy: 0.6172399127376286 Energy: 0.5824793200808641 Energy: 0.7870619340512961 Energy: 0.6172399127388346 Energy: 0.648967500388468 Energy: 0.6391533816378374 Energy: 0.5729948709723076 Energy: 0.648967500388468 Energy: 0.6391533816402496 Energy: 0.5729948709723076 Energy: 0.648967500389071 Energy: 0.6391533816396466 Energy: 0.5729948709723076 Energy: 0.648967500388468 Energy: 0.6524695779378998 Energy: 0.5886159985584423 Energy: 0.562260845969227 Energy: 0.6524695775780545 Energy: 0.5886159985572363 Energy: 0.562260845969227 Energy: 0.652469577660615 Energy: 0.5886159985584423 Energy: 0.562260845969227 Energy: 0.6524695775864694 Energy: 0.6315021268543634 Energy: 0.701919465300285 Energy: 0.6247199381574557 Energy: 0.6315021268549662 Energy: 0.701919465300285 Energy: 0.6247199381574557 Energy: 0.6315021268543634 Energy: 0.701919465300285 Energy: 0.6247199381574557 Energy: 0.6315021268549662 Energy: 0.6549072715832263 Energy: 0.5819394901747259 Energy: 0.582089433752187 Energy: 0.6549072715826232 Energy: 0.5819394901747259 Energy: 0.5820894337527901 Energy: 0.6549072715832263 Energy: 0.5819394901747259 Energy: 0.582089433752187 Energy: 0.6549072715826232 Energy: 0.6280108939827477 Energy: 0.6462163771189534 Energy: 0.6516521042145783 Energy: 0.6280108939827477 Energy: 0.6462163771183502 Energy: 0.6516518613211982 Energy: 0.6280108939827477 Energy: 0.6462163771183502 Energy: 0.6516518100374372 Energy: 0.6280108939827477 Energy: 0.5648365224312604 Energy: 0.5679993061497958 Energy: 0.6135085825290763 Energy: 0.5648365224324665 Energy: 0.5679993061503988 Energy: 0.6135085825290763 Energy: 0.5648365224318634 Energy: 0.5679993061503988 Energy: 0.6135085825290763 Energy: 0.5648365224318634 Energy: 0.6470580485270245 Energy: 0.5748563138296707 Energy: 0.5825325744586528 Energy: 0.6470580485270245 Energy: 0.5748563138308767 Energy: 0.5825325744586528 Energy: 0.6470580485270245 Energy: 0.5748563138296707 Energy: 0.5825325744592559 Energy: 0.6470580485270245 Energy: 0.5820094738201519 Energy: 0.6158440849018343 Energy: 0.5821579937438989 Energy: 0.5820094738201519 Energy: 0.6158440849006283 Energy: 0.5821579937438989 Energy: 0.5820094738201519 Energy: 0.6158440849012313 Energy: 0.5821579937438989 Energy: 0.5820094738201519 Energy: 0.5780575830717296 Energy: 0.5879778034066644 Energy: 0.6246332898841815 Energy: 0.5780575830717296 Energy: 0.5879778034072674 Energy: 0.6246332899076997 Energy: 0.5780575830729356 Energy: 0.5879778034072674 Energy: 0.6246332899058907 Energy: 0.5780575830717296 minimum gb energy = 0.562260845969227 eV minimum distance = 2.54000614728483 Angstroms sigma value = 33