# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Kim-Y-M-Lee-B-J--Ti-C # implementation = 2008--Kim-Y-M--Ti-C--LAMMPS--ipr1 # composition = C2Ti # 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 3.267777129e+02 0.88 3.014816882e+02 0.90 2.780488386e+02 0.92 2.563450907e+02 0.94 2.362456909e+02 0.96 2.176345916e+02 0.98 2.004038754e+02 1.00 1.844532146e+02 1.02 1.696893655e+02 1.04 1.560256929e+02 1.06 1.433817252e+02 1.08 1.316827373e+02 1.10 1.208593592e+02 1.12 1.108472104e+02 1.14 1.015865562e+02 1.16 9.302198706e+01 1.18 8.510211812e+01 1.20 7.777930798e+01 1.22 7.100939602e+01 1.24 6.475145691e+01 1.26 5.896757108e+01 1.28 5.362261070e+01 1.30 4.868403972e+01 1.32 4.412172753e+01 1.34 3.990777515e+01 1.36 3.601635331e+01 1.38 3.242355167e+01 1.40 2.910723843e+01 1.42 2.604692973e+01 1.44 2.322366826e+01 1.46 2.061991032e+01 1.48 1.821942100e+01 1.50 1.600717681e+01 1.52 1.396927528e+01 1.54 1.209285113e+01 1.56 1.036599853e+01 1.58 8.777698988e+00 1.60 7.317754616e+00 1.62 5.976726238e+00 1.64 4.745876138e+00 1.66 3.617115048e+00 1.68 2.582953108e+00 1.70 1.636454503e+00 1.72 7.711955160e-01 1.74 -1.877423687e-02 1.76 -7.389676450e-01 1.78 -1.394493205e+00 1.80 -1.990085599e+00 1.82 -2.530133941e+00 1.84 -3.018707845e+00 1.86 -3.459581503e+00 1.88 -3.856255905e+00 1.90 -4.211979347e+00 1.92 -4.529766360e+00 1.94 -4.812415172e+00 1.96 -5.062523830e+00 1.98 -5.282505068e+00 2.00 -5.474600030e+00 2.02 -5.640890937e+00 2.04 -5.783312770e+00 2.06 -5.903664057e+00 2.08 -6.003616825e+00 2.10 -6.084725797e+00 2.12 -6.148436872e+00 2.14 -6.196094964e+00 2.16 -6.228951242e+00 2.18 -6.248169816e+00 2.20 -6.254833920e+00 2.22 -6.249951630e+00 2.24 -6.234461146e+00 2.26 -6.209235684e+00 2.28 -6.175088001e+00 2.30 -6.132774589e+00 2.32 -6.082999554e+00 2.34 -6.026418218e+00 2.36 -5.963640452e+00 2.38 -5.895233773e+00 2.40 -5.821726218e+00 2.42 -5.743609012e+00 2.44 -5.661339047e+00 2.46 -5.575341190e+00 2.48 -5.486010424e+00 2.50 -5.393713851e+00 2.52 -5.298792550e+00 2.54 -5.201563310e+00 2.56 -5.102320248e+00 2.58 -5.001336322e+00 2.60 -4.898864737e+00 2.62 -4.795140267e+00 2.64 -4.690380483e+00 2.66 -4.584786912e+00 2.68 -4.478546112e+00 2.70 -4.371830687e+00 2.72 -4.264800237e+00 2.74 -4.157602246e+00 2.76 -4.050372919e+00 2.78 -3.943237968e+00 2.80 -3.836313349e+00 2.82 -3.729705955e+00 2.84 -3.623514272e+00 2.86 -3.517828989e+00 2.88 -3.412733582e+00 2.90 -3.308304851e+00 2.92 -3.204613438e+00 2.94 -3.101724312e+00 2.96 -2.999697214e+00 2.98 -2.898587097e+00 3.00 -2.798444520e+00 3.02 -2.699316029e+00 3.04 -2.601244515e+00 3.06 -2.504269543e+00 3.08 -2.408427670e+00 3.10 -2.313752732e+00 3.12 -2.220276118e+00 3.14 -2.128027025e+00 3.16 -2.037032692e+00 3.18 -1.947318613e+00 3.20 -1.858908739e+00 3.22 -1.771825659e+00 3.24 -1.686090760e+00 3.26 -1.601724376e+00 3.28 -1.518745917e+00 3.30 -1.437173983e+00 3.32 -1.357026454e+00 3.34 -1.278320576e+00 3.36 -1.201073023e+00 3.38 -1.125299942e+00 3.40 -1.051016985e+00 3.42 -9.782393264e-01 3.44 -9.069816634e-01 3.46 -8.372582031e-01 3.48 -7.690826350e-01 3.50 -7.024680905e-01 3.52 -6.374270907e-01 3.54 -5.739714812e-01 3.56 -5.121123584e-01 3.58 -4.518599847e-01 3.60 -3.932236965e-01 3.62 -3.362118057e-01 3.64 -2.808314957e-01 3.66 -2.270887135e-01 3.68 -1.749880603e-01 3.70 -1.245326820e-01 3.72 -7.572416059e-02 3.74 -2.856240940e-02 3.76 1.695442664e-02 3.78 6.083006400e-02 3.80 1.030701649e-01 3.82 1.436824114e-01 3.84 1.826765678e-01 3.86 2.200645303e-01 3.88 2.558603615e-01 3.90 2.900802919e-01 3.92 3.226697896e-01 3.94 3.530038753e-01 3.96 3.799745357e-01 3.98 4.045601569e-01 4.00 4.311528282e-01 4.02 4.565068445e-01 4.04 4.804644264e-01 4.06 5.030577475e-01 4.08 5.243205202e-01 4.10 5.442878664e-01 4.12 5.629961780e-01 4.14 5.804829660e-01 4.16 5.967867014e-01 4.18 6.119466496e-01 4.20 6.260026990e-01 4.22 6.389951872e-01 4.24 6.509647258e-01 4.26 6.619520254e-01 4.28 6.719977242e-01 4.30 6.811422197e-01 4.32 6.894255072e-01 4.34 6.968870260e-01 4.36 7.035655142e-01 4.38 7.094988746e-01 4.40 7.147240517e-01 4.42 7.192769219e-01 4.44 7.231921966e-01 4.46 7.265033395e-01 4.48 7.292424993e-01 4.50 7.314404556e-01 4.52 7.307744758e-01 4.54 6.971026886e-01 4.56 5.564703671e-01 4.58 2.556808450e-01 4.60 -3.762261596e-22 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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