# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = AlTi2 # 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 5.057875743e+02 0.92 4.762528336e+02 0.94 4.483402332e+02 0.96 4.219637461e+02 0.98 3.970418007e+02 1.00 3.734970549e+02 1.02 3.512561799e+02 1.04 3.302496569e+02 1.06 3.104115818e+02 1.08 2.916794814e+02 1.10 2.739941383e+02 1.12 2.572994236e+02 1.14 2.415421401e+02 1.16 2.266718713e+02 1.18 2.126408393e+02 1.20 1.994037694e+02 1.22 1.869177615e+02 1.24 1.751421682e+02 1.26 1.640384791e+02 1.28 1.535702103e+02 1.30 1.437028005e+02 1.32 1.344035118e+02 1.34 1.256413349e+02 1.36 1.173869010e+02 1.38 1.096123958e+02 1.40 1.022914797e+02 1.42 9.539921122e+01 1.44 8.891197432e+01 1.46 8.280740982e+01 1.48 7.706435001e+01 1.50 7.166275655e+01 1.52 6.658366183e+01 1.54 6.180911304e+01 1.56 5.732211921e+01 1.58 5.310660104e+01 1.60 4.914734317e+01 1.62 4.542994894e+01 1.64 4.194079757e+01 1.66 3.866700332e+01 1.68 3.559637701e+01 1.70 3.271738931e+01 1.72 3.001913605e+01 1.74 2.749130526e+01 1.76 2.512414593e+01 1.78 2.290843833e+01 1.80 2.083546601e+01 1.82 1.889698907e+01 1.84 1.708521890e+01 1.86 1.539279429e+01 1.88 1.381275864e+01 1.90 1.233853846e+01 1.92 1.096392299e+01 1.94 9.683044792e+00 1.96 8.490361442e+00 1.98 7.380638147e+00 2.00 6.348931245e+00 2.02 5.390572624e+00 2.04 4.501154890e+00 2.06 3.676517359e+00 2.08 2.912732778e+00 2.10 2.206094710e+00 2.12 1.553105625e+00 2.14 9.504655825e-01 2.16 3.950613695e-01 2.18 -1.160429347e-01 2.20 -5.856166012e-01 2.22 -1.016270766e+00 2.24 -1.410467085e+00 2.26 -1.770525949e+00 2.28 -2.098634212e+00 2.30 -2.396852494e+00 2.32 -2.667122127e+00 2.34 -2.911271704e+00 2.36 -3.131023290e+00 2.38 -3.327998306e+00 2.40 -3.503723088e+00 2.42 -3.659634155e+00 2.44 -3.797083197e+00 2.46 -3.917341788e+00 2.48 -4.021605850e+00 2.50 -4.110999883e+00 2.52 -4.186580951e+00 2.54 -4.249342473e+00 2.56 -4.300217791e+00 2.58 -4.340083558e+00 2.60 -4.369762938e+00 2.62 -4.390028630e+00 2.64 -4.401605727e+00 2.66 -4.405174432e+00 2.68 -4.401372603e+00 2.70 -4.390798182e+00 2.72 -4.374011481e+00 2.74 -4.351537334e+00 2.76 -4.323867154e+00 2.78 -4.291460851e+00 2.80 -4.254748662e+00 2.82 -4.214132878e+00 2.84 -4.169989465e+00 2.86 -4.122669607e+00 2.88 -4.072501159e+00 2.90 -4.019790020e+00 2.92 -3.964821424e+00 2.94 -3.907861174e+00 2.96 -3.849156785e+00 2.98 -3.788938584e+00 3.00 -3.727420738e+00 3.02 -3.664802229e+00 3.04 -3.601267848e+00 3.06 -3.536988919e+00 3.08 -3.472123798e+00 3.10 -3.406819593e+00 3.12 -3.341212100e+00 3.14 -3.275426700e+00 3.16 -3.209579009e+00 3.18 -3.143775491e+00 3.20 -3.078114027e+00 3.22 -3.012684459e+00 3.24 -2.947569099e+00 3.26 -2.882843207e+00 3.28 -2.818575448e+00 3.30 -2.754828314e+00 3.32 -2.691658526e+00 3.34 -2.629117416e+00 3.36 -2.567251273e+00 3.38 -2.506101690e+00 3.40 -2.445705867e+00 3.42 -2.386096917e+00 3.44 -2.327304137e+00 3.46 -2.269353275e+00 3.48 -2.212266774e+00 3.50 -2.156064004e+00 3.52 -2.100761480e+00 3.54 -2.046373066e+00 3.56 -1.992910166e+00 3.58 -1.940381904e+00 3.60 -1.888795296e+00 3.62 -1.838155406e+00 3.64 -1.788465494e+00 3.66 -1.739727160e+00 3.68 -1.691940471e+00 3.70 -1.645104082e+00 3.72 -1.599215357e+00 3.74 -1.554270472e+00 3.76 -1.510264516e+00 3.78 -1.467191587e+00 3.80 -1.425044879e+00 3.82 -1.383816763e+00 3.84 -1.343498869e+00 3.86 -1.304082151e+00 3.88 -1.265556958e+00 3.90 -1.227913099e+00 3.92 -1.191139894e+00 3.94 -1.155226238e+00 3.96 -1.120160641e+00 3.98 -1.085931286e+00 4.00 -1.052526064e+00 4.02 -1.019932619e+00 4.04 -9.881383856e-01 4.06 -9.571306233e-01 4.08 -9.268964492e-01 4.10 -8.974228680e-01 4.12 -8.686967998e-01 4.14 -8.407051062e-01 4.16 -8.134346135e-01 4.18 -7.868721349e-01 4.20 -7.610044902e-01 4.22 -7.358185247e-01 4.24 -7.113011259e-01 4.26 -6.866492794e-01 4.28 -6.456086654e-01 4.30 -5.401371795e-01 4.32 -3.834858382e-01 4.34 -3.505343578e-01 4.36 -3.372952354e-01 4.38 -3.244468595e-01 4.40 -3.119793109e-01 4.42 -2.998828346e-01 4.44 -2.881478425e-01 4.46 -2.767649166e-01 4.48 -2.657248110e-01 4.50 -2.550184538e-01 4.52 -2.446369486e-01 4.54 -2.345715753e-01 4.56 -2.248137910e-01 4.58 -2.153552297e-01 4.60 -2.061877030e-01 4.62 -1.973031994e-01 4.64 -1.886938836e-01 4.66 -1.803520961e-01 4.68 -1.722703521e-01 4.70 -1.644413401e-01 4.72 -1.568579210e-01 4.74 -1.495131259e-01 4.76 -1.424001555e-01 4.78 -1.355123773e-01 4.80 -1.288433247e-01 4.82 -1.223866944e-01 4.84 -1.161363447e-01 4.86 -1.100862935e-01 4.88 -1.042307162e-01 4.90 -9.856394319e-02 4.92 -9.321726193e-02 4.94 -8.991632541e-02 4.96 -9.018449464e-02 4.98 -7.435597249e-02 5.00 -2.652496035e-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