# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--LAMMPS--ipr1 # composition = CuTi2 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 3.584996402e+02 0.92 3.151690706e+02 0.94 2.769524918e+02 0.96 2.433079940e+02 0.98 2.137356190e+02 1.00 1.877779695e+02 1.02 1.650195123e+02 1.04 1.450849786e+02 1.06 1.276371847e+02 1.08 1.123745140e+02 1.10 9.902821685e+01 1.12 8.735966090e+01 1.14 7.715762022e+01 1.16 6.823565264e+01 1.18 6.042961577e+01 1.20 5.359534068e+01 1.22 4.760647376e+01 1.24 4.235249781e+01 1.26 3.773692566e+01 1.28 3.367566224e+01 1.30 3.009553037e+01 1.32 2.693294638e+01 1.34 2.413273756e+01 1.36 2.164709025e+01 1.38 1.943461510e+01 1.40 1.745952158e+01 1.42 1.569088966e+01 1.44 1.410202872e+01 1.46 1.266991566e+01 1.48 1.137470263e+01 1.50 1.019928690e+01 1.52 9.128936312e+00 1.54 8.150962978e+00 1.56 7.254439995e+00 1.58 6.429956029e+00 1.60 5.669402606e+00 1.62 4.965790503e+00 1.64 4.313091307e+00 1.66 3.706100778e+00 1.68 3.140321441e+00 1.70 2.611861622e+00 1.72 2.117348782e+00 1.74 1.653855318e+00 1.76 1.218834934e+00 1.78 8.100682596e-01 1.80 4.256163826e-01 1.82 6.378112654e-02 1.84 -2.769288172e-01 1.86 -5.978267869e-01 1.88 -9.000728124e-01 1.90 -1.184694622e+00 1.92 -1.452605573e+00 1.94 -1.704619953e+00 1.96 -1.941466077e+00 1.98 -2.163803267e+00 2.00 -2.372253671e+00 2.02 -2.567415778e+00 2.04 -2.749865559e+00 2.06 -2.920157235e+00 2.08 -3.078824021e+00 2.10 -3.226378837e+00 2.12 -3.363315014e+00 2.14 -3.490106958e+00 2.16 -3.607210806e+00 2.18 -3.715065060e+00 2.20 -3.814091194e+00 2.22 -3.904694249e+00 2.24 -3.987263405e+00 2.26 -4.062172532e+00 2.28 -4.129780732e+00 2.30 -4.190432855e+00 2.32 -4.244460001e+00 2.34 -4.292180005e+00 2.36 -4.333897911e+00 2.38 -4.369906419e+00 2.40 -4.400486333e+00 2.42 -4.425906980e+00 2.44 -4.446426622e+00 2.46 -4.462292855e+00 2.48 -4.473742991e+00 2.50 -4.481004431e+00 2.52 -4.484295022e+00 2.54 -4.483823403e+00 2.56 -4.479789345e+00 2.58 -4.472384067e+00 2.60 -4.461790555e+00 2.62 -4.448183862e+00 2.64 -4.431731397e+00 2.66 -4.412593213e+00 2.68 -4.390922274e+00 2.70 -4.366864720e+00 2.72 -4.340560121e+00 2.74 -4.312141723e+00 2.76 -4.281736683e+00 2.78 -4.249466301e+00 2.80 -4.215446235e+00 2.82 -4.179786724e+00 2.84 -4.142592784e+00 2.86 -4.103964416e+00 2.88 -4.063996792e+00 2.90 -4.022780445e+00 2.92 -3.980401446e+00 2.94 -3.936941582e+00 2.96 -3.892478520e+00 2.98 -3.847085972e+00 3.00 -3.800833851e+00 3.02 -3.753790535e+00 3.04 -3.706044734e+00 3.06 -3.657664795e+00 3.08 -3.608601765e+00 3.10 -3.558975612e+00 3.12 -3.508837877e+00 3.14 -3.458235921e+00 3.16 -3.407214412e+00 3.18 -3.355815448e+00 3.20 -3.304078671e+00 3.22 -3.252041392e+00 3.24 -3.199738700e+00 3.26 -3.147203577e+00 3.28 -3.094467010e+00 3.30 -3.041558099e+00 3.32 -2.988504169e+00 3.34 -2.935330874e+00 3.36 -2.882062309e+00 3.38 -2.828721110e+00 3.40 -2.775328570e+00 3.42 -2.721904738e+00 3.44 -2.668468527e+00 3.46 -2.615037825e+00 3.48 -2.561629601e+00 3.50 -2.508260011e+00 3.52 -2.454944513e+00 3.54 -2.401697969e+00 3.56 -2.348534764e+00 3.58 -2.295468912e+00 3.60 -2.242514171e+00 3.62 -2.189684155e+00 3.64 -2.136992444e+00 3.66 -2.084452700e+00 3.68 -2.032078779e+00 3.70 -1.979884837e+00 3.72 -1.927885442e+00 3.74 -1.876095680e+00 3.76 -1.824531254e+00 3.78 -1.773208587e+00 3.80 -1.722144905e+00 3.82 -1.671358331e+00 3.84 -1.620867956e+00 3.86 -1.570693905e+00 3.88 -1.520857395e+00 3.90 -1.471380775e+00 3.92 -1.422287554e+00 3.94 -1.373602415e+00 3.96 -1.325351205e+00 3.98 -1.277560914e+00 4.00 -1.230259627e+00 4.02 -1.183476462e+00 4.04 -1.137241474e+00 4.06 -1.091585553e+00 4.08 -1.046540281e+00 4.10 -1.002137783e+00 4.12 -9.584105420e-01 4.14 -9.153912030e-01 4.16 -8.731123530e-01 4.18 -8.316062856e-01 4.20 -7.909047502e-01 4.22 -7.510386906e-01 4.24 -7.120379761e-01 4.26 -6.718528761e-01 4.28 -5.903486149e-01 4.30 -4.330230205e-01 4.32 -5.046219752e-01 4.34 -5.318048939e-01 4.36 -5.198429349e-01 4.38 -5.080917091e-01 4.40 -4.965489188e-01 4.42 -4.852122340e-01 4.44 -4.740792957e-01 4.46 -4.631477185e-01 4.48 -4.524150938e-01 4.50 -4.418789926e-01 4.52 -4.315369676e-01 4.54 -4.213865564e-01 4.56 -4.114252835e-01 4.58 -4.016506626e-01 4.60 -3.920601989e-01 4.62 -3.826513913e-01 4.64 -3.734217342e-01 4.66 -3.643687193e-01 4.68 -3.554898378e-01 4.70 -3.467825817e-01 4.72 -3.382444456e-01 4.74 -3.298729284e-01 4.76 -3.216655345e-01 4.78 -3.136197754e-01 4.80 -3.057331708e-01 4.82 -2.980032501e-01 4.84 -2.904275534e-01 4.86 -2.830036327e-01 4.88 -2.757290529e-01 4.90 -2.686013929e-01 4.92 -2.615390774e-01 4.94 -2.534566391e-01 4.96 -2.367668691e-01 4.98 -1.685522260e-01 5.00 -4.003944604e-22 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00