# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Hf2Ti # 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 -2.524344781e+01 0.92 -2.073702540e+01 0.94 -1.662148944e+01 0.96 -1.287158992e+01 0.98 -9.463466249e+00 1.00 -6.374578080e+00 1.02 -3.583639519e+00 1.04 -1.070556314e+00 1.06 1.183634097e+00 1.08 3.196819594e+00 1.10 4.985867850e+00 1.12 6.566678203e+00 1.14 7.954231014e+00 1.16 9.162634833e+00 1.18 1.020517124e+01 1.20 1.109433754e+01 1.22 1.184188756e+01 1.24 1.245887030e+01 1.26 1.295566692e+01 1.28 1.334202586e+01 1.30 1.362709625e+01 1.32 1.381945980e+01 1.34 1.392716104e+01 1.36 1.395773617e+01 1.38 1.391824046e+01 1.40 1.381527430e+01 1.42 1.365500805e+01 1.44 1.344320557e+01 1.46 1.318524664e+01 1.48 1.288614825e+01 1.50 1.255058489e+01 1.52 1.218290770e+01 1.54 1.178716280e+01 1.56 1.136710859e+01 1.58 1.092623226e+01 1.60 1.046776538e+01 1.62 9.994698641e+00 1.64 9.509796021e+00 1.66 9.015608212e+00 1.68 8.514485282e+00 1.70 8.008588685e+00 1.72 7.499902649e+00 1.74 6.990244954e+00 1.76 6.481277160e+00 1.78 5.974514289e+00 1.80 5.471333992e+00 1.82 4.972985234e+00 1.84 4.480596506e+00 1.86 3.995183596e+00 1.88 3.517656951e+00 1.90 3.048828622e+00 1.92 2.589418833e+00 1.94 2.140062203e+00 1.96 1.701313633e+00 1.98 1.273654046e+00 2.00 8.574954289e-01 2.02 4.531856597e-01 2.04 6.101316943e-02 2.06 -3.187886675e-01 2.08 -6.860373973e-01 2.10 -1.040597584e+00 2.12 -1.382377146e+00 2.14 -1.711323901e+00 2.16 -2.027422316e+00 2.18 -2.330690461e+00 2.20 -2.621177140e+00 2.22 -2.898959195e+00 2.24 -3.164138985e+00 2.26 -3.416842014e+00 2.28 -3.657214712e+00 2.30 -3.885422357e+00 2.32 -4.101647129e+00 2.34 -4.306086290e+00 2.36 -4.498950487e+00 2.38 -4.680462162e+00 2.40 -4.850854076e+00 2.42 -5.010367926e+00 2.44 -5.159253067e+00 2.46 -5.297769901e+00 2.48 -5.426508894e+00 2.50 -5.546115872e+00 2.52 -5.655073191e+00 2.54 -5.754724391e+00 2.56 -5.845342513e+00 2.58 -5.927201527e+00 2.60 -6.000575644e+00 2.62 -6.065738675e+00 2.64 -6.122963456e+00 2.66 -6.172521309e+00 2.68 -6.214681563e+00 2.70 -6.249711107e+00 2.72 -6.277873989e+00 2.74 -6.299431058e+00 2.76 -6.314640106e+00 2.78 -6.323762340e+00 2.80 -6.327059565e+00 2.82 -6.324787812e+00 2.84 -6.317197081e+00 2.86 -6.304531291e+00 2.88 -6.287028245e+00 2.90 -6.264919598e+00 2.92 -6.238430855e+00 2.94 -6.207792133e+00 2.96 -6.173262266e+00 2.98 -6.135096033e+00 3.00 -6.093536081e+00 3.02 -6.048813440e+00 3.04 -6.001148011e+00 3.06 -5.950749034e+00 3.08 -5.897815542e+00 3.10 -5.842536793e+00 3.12 -5.785092684e+00 3.14 -5.725654158e+00 3.16 -5.664383579e+00 3.18 -5.601435109e+00 3.20 -5.536955059e+00 3.22 -5.471082228e+00 3.24 -5.403948233e+00 3.26 -5.335677822e+00 3.28 -5.266389173e+00 3.30 -5.196194189e+00 3.32 -5.125198769e+00 3.34 -5.053503079e+00 3.36 -4.981201811e+00 3.38 -4.908384420e+00 3.40 -4.835135371e+00 3.42 -4.761534357e+00 3.44 -4.687656522e+00 3.46 -4.613572667e+00 3.48 -4.539349451e+00 3.50 -4.465049587e+00 3.52 -4.390732021e+00 3.54 -4.316452114e+00 3.56 -4.242261811e+00 3.58 -4.168209803e+00 3.60 -4.094341687e+00 3.62 -4.020700115e+00 3.64 -3.947324937e+00 3.66 -3.874253344e+00 3.68 -3.801519999e+00 3.70 -3.729157164e+00 3.72 -3.657194826e+00 3.74 -3.585660812e+00 3.76 -3.514580906e+00 3.78 -3.443978956e+00 3.80 -3.373876978e+00 3.82 -3.304295260e+00 3.84 -3.235252453e+00 3.86 -3.166765670e+00 3.88 -3.098850575e+00 3.90 -3.031521462e+00 3.92 -2.964791346e+00 3.94 -2.898672039e+00 3.96 -2.833174226e+00 3.98 -2.768307537e+00 4.00 -2.704080623e+00 4.02 -2.640501219e+00 4.04 -2.577576211e+00 4.06 -2.515311698e+00 4.08 -2.453713056e+00 4.10 -2.392784992e+00 4.12 -2.332531602e+00 4.14 -2.272956422e+00 4.16 -2.214062485e+00 4.18 -2.155852366e+00 4.20 -2.098328229e+00 4.22 -2.041491877e+00 4.24 -1.985344791e+00 4.26 -1.927844725e+00 4.28 -1.824834909e+00 4.30 -1.502399018e+00 4.32 -9.104326507e-01 4.34 -8.520071246e-01 4.36 -8.303827399e-01 4.38 -8.092429285e-01 4.40 -7.885727006e-01 4.42 -7.683578683e-01 4.44 -7.485850234e-01 4.46 -7.292415108e-01 4.48 -7.103153960e-01 4.50 -6.917954304e-01 4.52 -6.736710133e-01 4.54 -6.559321518e-01 4.56 -6.385694201e-01 4.58 -6.215739183e-01 4.60 -6.049372307e-01 4.62 -5.886513861e-01 4.64 -5.727088183e-01 4.66 -5.571023285e-01 4.68 -5.418250502e-01 4.70 -5.268704153e-01 4.72 -5.122321239e-01 4.74 -4.979041152e-01 4.76 -4.838805422e-01 4.78 -4.701557481e-01 4.80 -4.567242457e-01 4.82 -4.435806994e-01 4.84 -4.307199086e-01 4.86 -4.181367943e-01 4.88 -4.058263876e-01 4.90 -3.937838190e-01 4.92 -3.814603468e-01 4.94 -3.620621053e-01 4.96 -3.155353596e-01 4.98 -1.961139437e-01 5.00 -2.939290467e-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