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import FeC tersoff potential provided by Peter Klaver on lammps-users

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Axel Kohlmeyer
2014-05-05 12:08:14 -04:00
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# Fe and C mixture, parameterized for Tersoff potential
# this file is from Peter Klaver klaver2@gmail.com
# It contains the parameterisation for FeC that is part of the FeCrC system
# in J. Phys.: Condens. Matter 25 (2013) 445401 by K. O. E. Henriksson,
# C. Bjorkas and K. Nordlund and the parameterisation in
# Phys. Rev. B 79 (2009) 144107 by K. O. E. Henriksson and K. Nordlund
# m gamma lamda3 c d cos(theta0) n beta lamda2 B R D lamda1 A
C C C 1 2.08E-004 0 330 3.5 -1 1 1 2.6887744786 1397.0729624477 1.85 0.15 3.2803048639 2605.8415729607
Fe Fe Fe 1 0.0115751 0 1.2898716 0.3413219 0.26 1 1 1.3763540363 67.8647722799 3.15 0.2 2.8481044096 953.9485925552
#Fe Fe C 1 0.00205862 0 8.95583221 0.72062047 -0.87099874 0 0 0 0 2.5 0.2 0 0
Fe Fe C 1 0.07485571 0 1.11674155 0.94663188 0.18665305 0 0 0 0 2.6 0.2 0 0
#Fe C C 1 0.00205862 0 8.95583221 0.72062047 -0.87099874 1 1 1.9292314964 276.9254245774 2.5 0.2 2.7614007758 661.5263073601
Fe C C 1 0.07485571 0 1.11674155 0.94663188 0.18665305 1 1 2.1534114913 357.3431759571 2.6 0.2 3.0801344953 1035.475541423
#C Fe Fe 1 0.00205862 0 8.95583221 0.72062047 -0.87099874 1 1 1.9292314964 276.9254245774 2.5 0.2 2.7614007758 661.5263073601
C Fe Fe 1 0.07485571 0 1.11674155 0.94663188 0.18665305 1 1 2.1534114913 357.3431759571 2.6 0.2 3.0801344953 1035.475541423
#C Fe C 1 2.08E-004 0 330 3.5 -1 0 0 0 0 1.85 0.15 0 0
C Fe C 1 2.08E-004 0 330 3.5 -1 0 0 0 0 1.85 0.15 0 0
#C C Fe 1 0.00205862 0 8.95583221 0.72062047 -0.87099874 0 0 0 0 2.5 0.2 0 0
C C Fe 1 0.07485571 0 1.11674155 0.94663188 0.18665305 0 0 0 0 2.6 0.2 0 0
#Fe C Fe 1 0.0115751 0 1.2898716 0.3413219 0.26 0 0 0 0 3.15 0.2 0 0
Fe C Fe 1 0.0115751 0 1.2898716 0.3413219 0.26 0 0 0 0 3.15 0.2 0 0