# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = CdSe2 # 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 2.848214054e+04 0.84 2.467209004e+04 0.86 2.143875475e+04 0.88 1.867979672e+04 0.90 1.631944273e+04 0.92 1.428542943e+04 0.94 1.252119128e+04 0.96 1.099074804e+04 0.98 9.665978900e+03 1.00 8.521017185e+03 1.02 7.533300917e+03 1.04 6.683141972e+03 1.06 5.950969817e+03 1.08 5.316769926e+03 1.10 4.761286718e+03 1.12 4.269069570e+03 1.14 3.830600016e+03 1.16 3.439834096e+03 1.18 3.091832843e+03 1.20 2.782183460e+03 1.22 2.506365625e+03 1.24 2.259698958e+03 1.26 2.038040982e+03 1.28 1.838500645e+03 1.30 1.659349470e+03 1.32 1.499208238e+03 1.34 1.356623959e+03 1.36 1.230068133e+03 1.38 1.117966235e+03 1.40 1.018713113e+03 1.42 9.307126447e+02 1.44 8.524266249e+02 1.46 7.823740316e+02 1.48 7.191120618e+02 1.50 6.613158968e+02 1.52 6.079453915e+02 1.54 5.583150648e+02 1.56 5.120001476e+02 1.58 4.687382720e+02 1.60 4.283773111e+02 1.62 3.908143321e+02 1.64 3.559535322e+02 1.66 3.236969660e+02 1.68 2.939452913e+02 1.70 2.665987262e+02 1.72 2.415587758e+02 1.74 2.187306622e+02 1.76 1.980235126e+02 1.78 1.793459253e+02 1.80 1.625980346e+02 1.82 1.476646304e+02 1.84 1.344120639e+02 1.86 1.226877108e+02 1.88 1.123210300e+02 1.90 1.031270584e+02 1.92 9.491376989e+01 1.94 8.749447985e+01 1.96 8.070474037e+01 1.98 7.441925885e+01 2.00 6.855989834e+01 2.02 6.308741783e+01 2.04 5.798276171e+01 2.06 5.323337285e+01 2.08 4.882808505e+01 2.10 4.475522478e+01 2.12 4.100204554e+01 2.14 3.755463112e+01 2.16 3.439785140e+01 2.18 3.151535977e+01 2.20 2.888963174e+01 2.22 2.650208814e+01 2.24 2.433328956e+01 2.26 2.236323833e+01 2.28 2.057174953e+01 2.30 1.893888486e+01 2.32 1.744538991e+01 2.34 1.607306543e+01 2.36 1.480503483e+01 2.38 1.362593189e+01 2.40 1.252211911e+01 2.42 1.148202455e+01 2.44 1.049652271e+01 2.46 9.559132720e+00 2.48 8.665848725e+00 2.50 7.814571522e+00 2.52 7.004302180e+00 2.54 6.234416549e+00 2.56 5.504291997e+00 2.58 4.813259331e+00 2.60 4.160645170e+00 2.62 3.545784006e+00 2.64 2.968014588e+00 2.66 2.426674455e+00 2.68 1.921094820e+00 2.70 1.450595535e+00 2.72 1.014480210e+00 2.74 6.120311676e-01 2.76 2.425061044e-01 2.78 -9.486802345e-02 2.80 -4.008979412e-01 2.82 -6.764281984e-01 2.84 -9.223450339e-01 2.86 -1.139578754e+00 2.88 -1.329107098e+00 2.90 -1.491957728e+00 2.92 -1.629209123e+00 2.94 -1.741992266e+00 2.96 -1.831490848e+00 2.98 -1.898940819e+00 3.00 -1.945629048e+00 3.02 -1.972890989e+00 3.04 -1.982107246e+00 3.06 -1.974698993e+00 3.08 -1.952122096e+00 3.10 -1.915859932e+00 3.12 -1.867414816e+00 3.14 -1.808298027e+00 3.16 -1.740018454e+00 3.18 -1.664069906e+00 3.20 -1.581917234e+00 3.22 -1.494981448e+00 3.24 -1.404624135e+00 3.26 -1.312131580e+00 3.28 -1.218699131e+00 3.30 -1.125416480e+00 3.32 -1.033254697e+00 3.34 -9.430559994e-01 3.36 -8.555273427e-01 3.38 -7.712389953e-01 3.40 -6.906291619e-01 3.42 -6.140154626e-01 3.44 -5.416134958e-01 3.46 -4.735617580e-01 3.48 -4.099508170e-01 3.50 -3.508529398e-01 3.52 -2.963467526e-01 3.54 -2.465307023e-01 3.56 -2.015201925e-01 3.58 -1.614271560e-01 3.60 -1.263270344e-01 3.62 -9.622363209e-02 3.64 -7.102251658e-02 3.66 -5.051744515e-02 3.68 -3.438785737e-02 3.70 -2.220495965e-02 3.72 -1.344664728e-02 3.74 -7.522632455e-03 3.76 -3.810303555e-03 3.78 -1.699647210e-03 3.80 -6.421010518e-04 3.82 -1.940748258e-04 3.84 -4.304946183e-05 3.86 -6.107910734e-06 3.88 -4.390371620e-07 3.90 -1.040618597e-08 3.92 -3.348281003e-11 3.94 -1.655746723e-15 3.96 -9.797566048e-25 3.98 -1.417144150e-58 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 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