Model name: model_name=EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.662545010447502 cohesive_energy=13.753385086681691 mass=55.845 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: 0.05849731741120074 Energy: 0.3557499401436247 Energy: 0.3557499401394 Energy: 0.05849731741120074 Energy: 0.35574994014080824 Energy: 0.35574994014080824 Energy: 0.05849731741120074 Energy: 0.3557499401394 Energy: 0.35574994014080824 Energy: 0.05849731741120074 Energy: 2.422726108110913 Energy: 0.06108471185553435 Energy: 0.4566618701096035 Energy: 2.422726108110913 Energy: 0.061084711835819205 Energy: 0.4566618701110117 Energy: 2.42272610811373 Energy: 0.06108471182736985 Energy: 0.45666187010678705 Energy: 2.42272610811373 Energy: -0.1987503011355119 Energy: -0.7373597376970922 Energy: -1.0490969517736422 Energy: -1.376825532090242 Energy: -0.3507496464043407 Energy: -0.7105322619044735 Energy: 0.2367809996267534 Energy: -0.35074964678865805 Energy: 1.1019942667139464 Energy: -0.21913648743535086 Energy: 2.4227261081123213 Energy: 0.45666187010678705 Energy: 0.061084711835819205 Energy: 2.42272610811373 Energy: 0.45666187010819526 Energy: 0.06108471183863566 Energy: 2.4227261081151377 Energy: 0.4566618701096035 Energy: 0.061084711835819205 Energy: 2.422726108110913 Energy: 0.05849731741120074 Energy: 0.3557499401394 Energy: 0.35574994014080824 Energy: 0.05849731741120074 Energy: 0.35574994014080824 Energy: 0.35574994014221645 Energy: 0.05849731741120074 Energy: 0.35574994014080824 Energy: 0.3557499401464411 Energy: 0.05849731741120074 Energy: 2.4227261081123213 Energy: 0.061084711831594536 Energy: 0.45666187010819526 Energy: 2.422726108109505 Energy: 0.061084711854126124 Energy: 0.45666187010819526 Energy: 2.4227261081123213 Energy: 0.06108471183018631 Energy: 0.45666187010819526 Energy: 2.422726108109505 Energy: -0.48320169830456416 Energy: -0.3507496462987239 Energy: 1.1019942667125382 Energy: -0.35966282615988204 Energy: -0.3507496458680631 Energy: 1.1019942667125382 Energy: -0.15785098062469746 Energy: -0.35074964635082817 Energy: 1.101994266719579 Energy: -0.359350847402083 minimum gb energy = -1.376825532090242 eV minimum distance = 2.37935138349115 Angstroms sigma value = 3 ======================================== theta = 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======================================== Energy: 0.9786280412783877 Energy: 1.1008385573664083 Energy: 1.09842683177708 Energy: 0.9786280412710333 Energy: 1.1008385573664083 Energy: 1.09842683177708 Energy: 0.9786280412783877 Energy: 1.1008385573811168 Energy: 1.09842683177708 Energy: 0.9786280412710333 Energy: 1.1982192961976301 Energy: 0.6679087207034267 Energy: 0.8471867448332385 Energy: 1.198219296190276 Energy: 0.6679087207034267 Energy: 0.8471867448258844 Energy: 1.1982192961976301 Energy: 0.6679087207107808 Energy: 0.8471867448332385 Energy: 1.198219296190276 Energy: -0.1445493585272191 Energy: 0.8480438569896012 Energy: -0.30520283612130555 Energy: -0.14454935853457332 Energy: 0.8480438569896012 Energy: -0.3052028362316188 Energy: -0.012620266821741269 Energy: 0.8480438569896012 Energy: -0.3052028361286598 Energy: -0.14454935853457332 Energy: 1.0519930846924015 Energy: 0.10777385525693517 Energy: 0.9590706454201555 Energy: 1.0519930846997558 Energy: 0.10777871985752581 Energy: 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0.8530149287913511 Energy: 1.015778068552567 Energy: 0.8964007153051033 Energy: 1.0599671915473157 Energy: 1.0157780685672753 Energy: 0.8964007153051033 Energy: 1.0599671915473157 Energy: 1.0157780685599211 Energy: 0.8964007153051033 Energy: 1.0599671915473157 Energy: 1.015778068545213 Energy: 0.9401874250544155 Energy: 1.254652718700409 Energy: 0.8861241725048137 Energy: 0.9401874250544155 Energy: 1.2546527187077632 Energy: 0.8861241725048137 Energy: 0.9401874250544155 Energy: 1.254652718700409 Energy: 0.8861241725048137 Energy: 0.9401874250544155 Energy: 0.9724222324775883 Energy: 0.9598755096267803 Energy: 1.1004433522155126 Energy: 0.9724222324702342 Energy: 0.9598755096267803 Energy: 1.1004433522155126 Energy: 0.9724222324702342 Energy: 0.9598755096267803 Energy: 1.1004433522155126 Energy: 0.9724222324702342 minimum gb energy = -0.3052028362316188 eV minimum distance = 2.25574260773262 Angstroms sigma value = 33