# DATE: 2017-11-24 15:59:42.512869 CITATION: J Byggmästar et al. J. Phys.: Condens. Matter 30 135001 (2018) # Be-O part from: J Byggmästar et al. J. Phys.: Condens. Matter 30 135001 (2018) # Be-Be part from: C Björkas et al. J. Phys.: Condens. Matter 21 445002 (2009) # O-O part from: P Erhart et al. J. Phys.: Condens. Matter 18 6585 (2006) # pair_style: tersoff/zbl # Parameters in LAMMPS metal units: # A, B = eV; lambda1, lambda2, lambda3 = 1/Angstroms; R, D = Angstroms # Z_i, Z_j = electron charge units # other quantities are unitless # s1 s2 s3 m gamma lambda3 c d costheta0 n beta lambda2 B R D lambda1 A Z_i Z_j ZBLcut ZBLexpscale Be Be Be 1.0 8.19587e-07 0.0 89.3894 0.27443 -0.7606934 1.0 1.0 1.33735938497 35.4600794674 2.535 0.15 2.5273685129 222.675806324 4 4 0.8 15.0 Be Be O 1.0 0.3940568 0.0 1.4 0.821 -0.488 1.0 1.0 1.70651264292 161.176273532 2.5 0.2 3.20039381053 706.306379773 4 4 0.8 15.0 Be O Be 1.0 8.19587e-07 0.0 89.3894 0.27443 -0.7606934 1.0 1.0 1.33735938497 35.4600794674 2.535 0.15 2.5273685129 222.675806324 4 8 0.8 15.0 Be O O 1.0 0.3940568 0.0 1.4 0.821 -0.488 1.0 1.0 1.70651264292 161.176273532 2.5 0.2 3.20039381053 706.306379773 4 8 0.8 15.0 O Be Be 1.0 0.3940568 0.0 1.4 0.821 -0.488 1.0 1.0 1.70651264292 161.176273532 2.5 0.2 3.20039381053 706.306379773 8 4 0.8 15.0 O Be O 1.0 0.82595 0.0 0.035608 0.046496 -0.45056 1.0 1.0 2.77328597845 527.650508973 2.1 0.2 3.84488368053 1388.08158139 8 4 0.5 12.0 O O Be 1.0 0.3940568 0.0 1.4 0.821 -0.488 1.0 1.0 1.70651264292 161.176273532 2.5 0.2 3.20039381053 706.306379773 8 8 0.8 15.0 O O O 1.0 0.82595 0.0 0.035608 0.046496 -0.45056 1.0 1.0 2.77328597845 527.650508973 2.1 0.2 3.84488368053 1388.08158139 8 8 0.5 12.0