# 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 = CTi3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 1.831982955e+02 nan nan 0.88 1.748248388e+02 nan nan 0.90 1.667602700e+02 nan nan 0.92 1.589895945e+02 1.918908641e+02 nan 0.94 1.514987135e+02 1.827785343e+02 nan 0.96 1.442745801e+02 1.740666261e+02 2.433998806e+02 0.98 1.373052950e+02 1.657374041e+02 2.306760025e+02 1.00 1.305801464e+02 1.577732788e+02 2.185380313e+02 1.02 1.240896007e+02 1.501569559e+02 2.069621335e+02 1.04 1.178252527e+02 1.428715726e+02 1.959252320e+02 1.06 1.117797420e+02 1.359008172e+02 1.854050017e+02 1.08 1.059466473e+02 1.292290307e+02 1.753798626e+02 1.10 1.003203636e+02 1.228412882e+02 1.658289707e+02 1.12 9.489597286e+01 1.167234591e+02 1.567322078e+02 1.14 8.966911373e+01 1.108622469e+02 1.480701696e+02 1.16 8.463585525e+01 1.052452086e+02 1.398241523e+02 1.18 7.979257995e+01 9.986075490e+01 1.319761387e+02 1.20 7.513587856e+01 9.469813419e+01 1.245087826e+02 1.22 7.066245857e+01 8.974740184e+01 1.174053937e+02 1.24 6.636906740e+01 8.499937772e+01 1.106499204e+02 1.26 6.225243038e+01 8.044559489e+01 1.042269337e+02 1.28 5.830920287e+01 7.607824210e+01 9.812160924e+01 1.30 5.453593555e+01 7.189010258e+01 9.231971055e+01 1.32 5.092905154e+01 6.787449165e+01 8.680757110e+01 1.34 4.748483385e+01 6.402519502e+01 8.157207685e+01 1.36 4.419942150e+01 6.033640939e+01 7.660064859e+01 1.38 4.106881283e+01 5.680268677e+01 7.188122450e+01 1.40 3.808887445e+01 5.341888332e+01 6.740224277e+01 1.42 3.525535452e+01 5.018011332e+01 6.315262449e+01 1.44 3.256389909e+01 4.708170865e+01 5.912175671e+01 1.46 3.001007051e+01 4.411918372e+01 5.529947583e+01 1.48 2.758936692e+01 4.128820582e+01 5.167605127e+01 1.50 2.529724223e+01 3.858457050e+01 4.824216950e+01 1.52 2.312912586e+01 3.600418169e+01 4.498891846e+01 1.54 2.108044187e+01 3.354303604e+01 4.190777223e+01 1.56 1.914662707e+01 3.119721097e+01 3.899057628e+01 1.58 1.732314797e+01 2.896285600e+01 3.622953295e+01 1.60 1.560551621e+01 2.683618674e+01 3.361718746e+01 1.62 1.398930263e+01 2.481348121e+01 3.114641425e+01 1.64 1.247014975e+01 2.289107796e+01 2.881040381e+01 1.66 1.104378269e+01 2.106537562e+01 2.660264989e+01 1.68 9.706018657e+00 1.933283357e+01 2.451693709e+01 1.70 8.452774988e+00 1.768997341e+01 2.254732897e+01 1.72 7.280075811e+00 1.613338089e+01 2.068815645e+01 1.74 6.184057475e+00 1.465970832e+01 1.893400669e+01 1.76 5.160972807e+00 1.326567695e+01 1.727971236e+01 1.78 4.207194298e+00 1.194807952e+01 1.572034124e+01 1.80 3.319216336e+00 1.070378261e+01 1.425118633e+01 1.82 2.493656563e+00 9.529728874e+00 1.286775615e+01 1.84 1.727256463e+00 8.422938988e+00 1.156576560e+01 1.86 1.016881270e+00 7.380513359e+00 1.034112702e+01 1.88 3.595192736e-01 6.399633513e+00 9.189941679e+00 1.90 -2.477193913e-01 5.477563161e+00 8.108491586e+00 1.92 -8.076044046e-01 4.611648965e+00 7.093231604e+00 1.94 -1.322787301e+00 3.799320968e+00 6.140781898e+00 1.96 -1.795803834e+00 3.038092750e+00 5.247920687e+00 1.98 -2.229076602e+00 2.325561276e+00 4.411577282e+00 2.00 -2.624917899e+00 1.659406493e+00 3.628825415e+00 2.02 -2.985532733e+00 1.037390680e+00 2.896876849e+00 2.04 -3.313021985e+00 4.573575680e-01 2.213075237e+00 2.06 -3.609385662e+00 -8.276872706e-02 1.574890257e+00 2.08 -3.876526230e+00 -5.849849601e-01 9.799119744e-01 2.10 -4.116251979e+00 -1.051210161e+00 4.258454583e-01 2.12 -4.330280419e+00 -1.483287176e+00 -8.949438659e-02 2.14 -4.520241671e+00 -1.882984327e+00 -5.681877615e-01 2.16 -4.687681835e+00 -2.251997161e+00 -1.012214706e+00 2.18 -4.834066339e+00 -2.591950282e+00 -1.423459630e+00 2.20 -4.960783229e+00 -2.904399248e+00 -1.803715642e+00 2.22 -5.069146412e+00 -3.190832513e+00 -2.154688708e+00 2.24 -5.160398833e+00 -3.452673404e+00 -2.478001607e+00 2.26 -5.235715574e+00 -3.691282127e+00 -2.775197739e+00 2.28 -5.296206882e+00 -3.907957779e+00 -3.047744748e+00 2.30 -5.342921112e+00 -4.103940366e+00 -3.297037997e+00 2.32 -5.376847581e+00 -4.280412814e+00 -3.524403890e+00 2.34 -5.398919335e+00 -4.438502969e+00 -3.731103046e+00 2.36 -5.410015830e+00 -4.579285580e+00 -3.918333335e+00 2.38 -5.410965509e+00 -4.703784247e+00 -4.087232779e+00 2.40 -5.402548300e+00 -4.812973350e+00 -4.238882327e+00 2.42 -5.385498012e+00 -4.907779938e+00 -4.374308506e+00 2.44 -5.360504647e+00 -4.989085582e+00 -4.494485956e+00 2.46 -5.328216614e+00 -5.057728184e+00 -4.600339849e+00 2.48 -5.289242861e+00 -5.114503750e+00 -4.692748206e+00 2.50 -5.244154910e+00 -5.160168112e+00 -4.772544105e+00 2.52 -5.193488821e+00 -5.195438605e+00 -4.840517794e+00 2.54 -5.137747053e+00 -5.220995696e+00 -4.897418711e+00 2.56 -5.077400260e+00 -5.237484569e+00 -4.943957406e+00 2.58 -5.012889001e+00 -5.245516655e+00 -4.980807390e+00 2.60 -4.944625368e+00 -5.245671118e+00 -5.008606886e+00 2.62 -4.872994553e+00 -5.238496291e+00 -5.027960512e+00 2.64 -4.798356328e+00 -5.224511059e+00 -5.039440884e+00 2.66 -4.721046466e+00 -5.204206203e+00 -5.043590145e+00 2.68 -4.641378092e+00 -5.178045688e+00 -5.040921432e+00 2.70 -4.559642971e+00 -5.146467906e+00 -5.031920266e+00 2.72 -4.476112730e+00 -5.109886879e+00 -5.017045888e+00 2.74 -4.391040025e+00 -5.068693410e+00 -4.996732528e+00 2.76 -4.304659654e+00 -5.023256189e+00 -4.971390623e+00 2.78 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-4.007760967e+00 3.14 -2.627382939e+00 -3.714208511e+00 -3.940449711e+00 3.16 -2.544458327e+00 -3.635426536e+00 -3.872772907e+00 3.18 -2.462509231e+00 -3.556594027e+00 -3.804842050e+00 3.20 -2.381570308e+00 -3.477799500e+00 -3.736761375e+00 3.22 -2.301672894e+00 -3.399125396e+00 -3.668632366e+00 3.24 -2.222845305e+00 -3.320648479e+00 -3.600552124e+00 3.26 -2.145113135e+00 -3.242440212e+00 -3.532581994e+00 3.28 -2.068499524e+00 -3.164567121e+00 -3.464799506e+00 3.30 -1.993025413e+00 -3.087091136e+00 -3.397286288e+00 3.32 -1.918709778e+00 -3.010069920e+00 -3.330108576e+00 3.34 -1.845569856e+00 -2.933557184e+00 -3.263327472e+00 3.36 -1.773621344e+00 -2.857602980e+00 -3.196999234e+00 3.38 -1.702878587e+00 -2.782253986e+00 -3.131175545e+00 3.40 -1.633354748e+00 -2.707553774e+00 -3.065903773e+00 3.42 -1.565061964e+00 -2.633543059e+00 -3.001227215e+00 3.44 -1.498011485e+00 -2.560259940e+00 -2.937185334e+00 3.46 -1.432213793e+00 -2.487740121e+00 -2.873813975e+00 3.48 -1.367678713e+00 -2.416017125e+00 -2.811145584e+00 3.50 -1.304415503e+00 -2.345122480e+00 -2.749209402e+00 3.52 -1.242432928e+00 -2.275085909e+00 -2.688031658e+00 3.54 -1.181739324e+00 -2.205935484e+00 -2.627635749e+00 3.56 -1.122342641e+00 -2.137697788e+00 -2.568042416e+00 3.58 -1.064250472e+00 -2.070398042e+00 -2.509269901e+00 3.60 -1.007470076e+00 -2.004060228e+00 -2.451334107e+00 3.62 -9.520083756e-01 -1.938707195e+00 -2.394248741e+00 3.64 -8.978719464e-01 -1.874360751e+00 -2.338025460e+00 3.66 -8.450669975e-01 -1.811041733e+00 -2.282673997e+00 3.68 -7.935992644e-01 -1.748770073e+00 -2.228202291e+00 3.70 -7.438755280e-01 -1.687564839e+00 -2.174616605e+00 3.72 -7.044613518e-01 -1.627444268e+00 -2.121921641e+00 3.74 -7.001597210e-01 -1.568425777e+00 -2.070120645e+00 3.76 -5.552498253e-01 -1.510525974e+00 -2.019215512e+00 3.78 -5.339476383e-01 -1.453760635e+00 -1.969206883e+00 3.80 -5.132363673e-01 -1.398144691e+00 -1.920094233e+00 3.82 -4.931043106e-01 -1.343692184e+00 -1.871875965e+00 3.84 -4.735401246e-01 -1.290416222e+00 -1.824549485e+00 3.86 -4.545328385e-01 -1.238328927e+00 -1.778111290e+00 3.88 -4.360718657e-01 -1.187441362e+00 -1.732557034e+00 3.90 -4.181470121e-01 -1.137762961e+00 -1.687881603e+00 3.92 -4.007484813e-01 -1.087412469e+00 -1.644079185e+00 3.94 -3.838668759e-01 -1.020895507e+00 -1.601143327e+00 3.96 -3.674931944e-01 -9.345187936e-01 -1.559067003e+00 3.98 -3.516188240e-01 -9.325901376e-01 -1.517842667e+00 4.00 -3.362355293e-01 -9.068179094e-01 -1.477462309e+00 4.02 -3.213354353e-01 -8.781689027e-01 -1.437917508e+00 4.04 -3.077955678e-01 -8.502003535e-01 -1.399199481e+00 4.06 -3.178952968e-01 -8.228994929e-01 -1.361299130e+00 4.08 -4.060530646e-01 -7.962539267e-01 -1.324207086e+00 4.10 -4.923888573e-01 -7.702516105e-01 -1.287913750e+00 4.12 -3.589285707e-01 -7.448808254e-01 -1.252409339e+00 4.14 -3.511774638e-01 -7.201301571e-01 -1.217683917e+00 4.16 -3.435762207e-01 -6.959884770e-01 -1.183727434e+00 4.18 -3.361232962e-01 -6.724449258e-01 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