# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Tirumala-A-S-Shattock-O-Mason-D-R-et-al--W-H-He # implementation = 2026--Tirumala-A-S--W-H-He--LAMMPS--ipr1 # composition = H2W # 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 2026-06-16 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 1.920431654e+03 0.82 1.715820588e+03 0.84 1.531244149e+03 0.86 1.364305864e+03 0.88 1.212845763e+03 0.90 1.074873993e+03 0.92 9.490307677e+02 0.94 8.343162866e+02 0.96 7.299122452e+02 0.98 6.351504586e+02 1.00 5.513388862e+02 1.02 4.787226902e+02 1.04 4.157289918e+02 1.06 3.607874859e+02 1.08 3.125643791e+02 1.10 2.702136589e+02 1.12 2.331415594e+02 1.14 2.006784821e+02 1.16 1.722616067e+02 1.18 1.474405010e+02 1.20 1.258115526e+02 1.22 1.070260750e+02 1.24 9.077230156e+01 1.26 7.676035106e+01 1.28 6.472743448e+01 1.30 5.443196270e+01 1.32 4.563271724e+01 1.34 3.810087484e+01 1.36 3.163442054e+01 1.38 2.606762237e+01 1.40 2.128498572e+01 1.42 1.720097663e+01 1.44 1.374886551e+01 1.46 1.084243121e+01 1.48 8.394134094e+00 1.50 6.325213778e+00 1.52 4.565651811e+00 1.54 3.058962156e+00 1.56 1.762143591e+00 1.58 6.441327600e-01 1.60 -3.152150492e-01 1.62 -1.123879031e+00 1.64 -1.780235127e+00 1.66 -2.292370561e+00 1.68 -2.673137676e+00 1.70 -2.940639707e+00 1.72 -3.116637911e+00 1.74 -3.220393792e+00 1.76 -3.270407000e+00 1.78 -3.284667869e+00 1.80 -3.279635461e+00 1.82 -3.269393715e+00 1.84 -3.264822028e+00 1.86 -3.272643465e+00 1.88 -3.294365167e+00 1.90 -3.325091014e+00 1.92 -3.356628735e+00 1.94 -3.383569593e+00 1.96 -3.404084758e+00 1.98 -3.419609563e+00 2.00 -3.431131892e+00 2.02 -3.439095556e+00 2.04 -3.443404549e+00 2.06 -3.443512982e+00 2.08 -3.438718752e+00 2.10 -3.426971972e+00 2.12 -3.393642209e+00 2.14 -3.335070273e+00 2.16 -3.259098985e+00 2.18 -3.176005677e+00 2.20 -3.091930529e+00 2.22 -3.005813621e+00 2.24 -2.910999372e+00 2.26 -2.808521749e+00 2.28 -2.702222174e+00 2.30 -2.594835260e+00 2.32 -2.488477752e+00 2.34 -2.384946153e+00 2.36 -2.285864630e+00 2.38 -2.192723633e+00 2.40 -2.106844333e+00 2.42 -2.029289999e+00 2.44 -1.960740780e+00 2.46 -1.901308648e+00 2.48 -1.850398267e+00 2.50 -1.806577589e+00 2.52 -1.767418834e+00 2.54 -1.729375161e+00 2.56 -1.689770296e+00 2.58 -1.648546192e+00 2.60 -1.605940365e+00 2.62 -1.562253883e+00 2.64 -1.517854384e+00 2.66 -1.473177520e+00 2.68 -1.428727017e+00 2.70 -1.385083642e+00 2.72 -1.342913728e+00 2.74 -1.302915025e+00 2.76 -1.265484358e+00 2.78 -1.230844285e+00 2.80 -1.199103096e+00 2.82 -1.170175022e+00 2.84 -1.143624644e+00 2.86 -1.118535730e+00 2.88 -1.093856899e+00 2.90 -1.073827161e+00 2.92 -1.053870422e+00 2.94 -1.018212210e+00 2.96 -9.824286507e-01 2.98 -9.580283979e-01 3.00 -9.460013683e-01 3.02 -9.436851234e-01 3.04 -9.475421150e-01 3.06 -9.538415814e-01 3.08 -9.595105880e-01 3.10 -9.639783106e-01 3.12 -9.672314915e-01 3.14 -9.692659943e-01 3.16 -9.700863457e-01 3.18 -9.697054391e-01 3.20 -9.681439912e-01 3.22 -9.654302951e-01 3.24 -9.615996779e-01 3.26 -9.566943410e-01 3.28 -9.507626331e-01 3.30 -9.438560771e-01 3.32 -9.360267584e-01 3.34 -9.273301549e-01 3.36 -9.178247008e-01 3.38 -9.075714596e-01 3.40 -8.966336143e-01 3.42 -8.850761243e-01 3.44 -8.729650774e-01 3.46 -8.603672822e-01 3.48 -8.473499238e-01 3.50 -8.339798661e-01 3.52 -8.203234323e-01 3.54 -8.064456689e-01 3.56 -7.924100878e-01 3.58 -7.782781494e-01 3.60 -7.641086972e-01 3.62 -7.499574103e-01 3.64 -7.358766146e-01 3.66 -7.219145692e-01 3.68 -7.081149450e-01 3.70 -6.945164802e-01 3.72 -6.811525275e-01 3.74 -6.680504397e-01 3.76 -6.552309907e-01 3.78 -6.427082802e-01 3.80 -6.304887546e-01 3.82 -6.185711316e-01 3.84 -6.069454405e-01 3.86 -5.955931296e-01 3.88 -5.844861593e-01 3.90 -5.735866026e-01 3.92 -5.628461216e-01 3.94 -5.522053567e-01 3.96 -5.416030001e-01 3.98 -5.310269983e-01 4.00 -5.204870939e-01 4.02 -5.099933568e-01 4.04 -4.995557944e-01 4.06 -4.891701307e-01 4.08 -4.786976094e-01 4.10 -4.679450278e-01 4.12 -4.567515638e-01 4.14 -4.449886885e-01 4.16 -4.325571918e-01 4.18 -4.193867659e-01 4.20 -4.054339193e-01 4.22 -3.906790497e-01 4.24 -3.751228182e-01 4.26 -3.587941479e-01 4.28 -3.417290834e-01 4.30 -3.238968531e-01 4.32 -3.054023075e-01 4.34 -2.870831552e-01 4.36 -2.693065578e-01 4.38 -2.502679456e-01 4.40 -2.289685001e-01 4.42 -2.056955390e-01 4.44 -1.820392514e-01 4.46 -1.592254553e-01 4.48 -1.379186902e-01 4.50 -1.184250052e-01 4.52 -1.008393672e-01 4.54 -8.514159553e-02 4.56 -7.124686149e-02 4.58 -5.903985496e-02 4.60 -4.838554171e-02 4.62 -3.913053408e-02 4.64 -3.110199176e-02 4.66 -2.410746776e-02 4.68 -1.806053416e-02 4.70 -1.296779930e-02 4.72 -8.818618281e-03 4.74 -5.579302695e-03 4.76 -3.191240122e-03 4.78 -1.569116570e-03 4.80 -5.990386814e-04 4.82 -1.367381713e-04 4.84 -5.707444516e-06 4.86 1.079784410e-13 4.88 1.079784410e-13 4.90 1.079784410e-13 4.92 1.079784410e-13 4.94 1.079784410e-13 4.96 1.079784410e-13 4.98 1.079784410e-13 5.00 1.079784410e-13 5.02 1.079784410e-13 5.04 1.079784410e-13 5.06 1.079784410e-13 5.08 1.079784410e-13 5.10 1.079784410e-13 5.12 1.079784410e-13 5.14 1.079784410e-13 5.16 1.079784410e-13 5.18 1.079784410e-13 5.20 1.079784410e-13 5.22 1.079784410e-13 5.24 1.079784410e-13 5.26 1.079784410e-13 5.28 1.079784410e-13 5.30 1.079784410e-13 5.32 1.079784410e-13 5.34 1.079784410e-13 5.36 1.079784410e-13 5.38 1.079784410e-13 5.40 1.079784410e-13 5.42 1.079784410e-13 5.44 1.079784410e-13 5.46 1.079784410e-13 5.48 1.079784410e-13 5.50 1.079784410e-13 5.52 1.079784410e-13 5.54 1.079784410e-13 5.56 1.079784410e-13 5.58 1.079784410e-13 5.60 1.079784410e-13 5.62 1.079784410e-13 5.64 1.079784410e-13 5.66 1.079784410e-13 5.68 1.079784410e-13 5.70 1.079784410e-13 5.72 1.079784410e-13 5.74 1.079784410e-13 5.76 1.079784410e-13 5.78 1.079784410e-13 5.80 1.079784410e-13 5.82 1.079784410e-13 5.84 1.079784410e-13 5.86 1.079784410e-13 5.88 1.079784410e-13 5.90 1.079784410e-13 5.92 1.079784410e-13 5.94 1.079784410e-13 5.96 1.079784410e-13 5.98 1.079784410e-13 6.00 1.079784410e-13